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

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Date: 27/10/2020 10:33:36
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.116:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033484 s ] [ CPU TIME: 2.232910 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065251 s ] [ CPU TIME: 4.260854 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068738 s ] [ CPU TIME: 4.487121 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070545 s ] [ CPU TIME: 4.609188 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077384 s ] [ CPU TIME: 5.057788 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080994 s ] [ CPU TIME: 5.295914 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086253 s ] [ CPU TIME: 5.603898 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090501 s ] [ CPU TIME: 5.849447 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095262 s ] [ CPU TIME: 6.166720 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096426 s ] [ CPU TIME: 6.246053 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013142 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224664 s ] [ CPU TIME: 13.329397 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239188 s ] [ CPU TIME: 14.286878 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013302 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.242665 s ] [ CPU TIME: 14.516694 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013313 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245875 s ] [ CPU TIME: 14.729314 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 288.158549000000 s
wall time : 4.77766108512878 s ( x 60.3137275469243 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.138695 GB ] [ VIRT MEM : 5.207973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.902050 s ] [ CPU TIME: 294.901956 s ] <<<<< ..
Buffers : 34.28730 MB / core
11.42857 % in 3.05725216865540 s 26.0368881225586 MB
71.42857 % in 4.79032897949219 s 188.607975006104 MB
Molecular integrals provided:
Size of MO map 178.753295898438 MB
Number of MO integrals: 8804428
cpu time : 371.607050000000 s
wall time : 6.15740799903870 s ( x 60.3512143515609 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.984627 GB ] [ VIRT MEM : 6.117020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.058975 s ] [ CPU TIME: 667.889821 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.984627 GB ] [ VIRT MEM : 6.117020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.094574 s ] [ CPU TIME: 670.341201 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.985332 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.155415 s ] [ CPU TIME: 674.589374 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.985332 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.156140 s ] [ CPU TIME: 674.640614 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.988350 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.173045 s ] [ CPU TIME: 675.826913 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.988510 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.208349 s ] [ CPU TIME: 678.269404 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.988510 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.209088 s ] [ CPU TIME: 678.321646 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.988712 GB ] [ VIRT MEM : 6.123917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.210294 s ] [ CPU TIME: 678.402113 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.212757 s ] [ CPU TIME: 678.571968 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.213505 s ] [ CPU TIME: 678.624872 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.240393 s ] [ CPU TIME: 680.503126 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.241174 s ] [ CPU TIME: 680.558143 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.881119 GB ] [ VIRT MEM : 8.037292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.817628 s ] [ CPU TIME: 714.969912 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.881119 GB ] [ VIRT MEM : 8.037292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.844474 s ] [ CPU TIME: 715.694232 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.869788 s ] [ CPU TIME: 717.335252 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.871216 s ] [ CPU TIME: 717.433770 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.899836 s ] [ CPU TIME: 719.377950 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.903115 s ] [ CPU TIME: 719.604437 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.912503 s ] [ CPU TIME: 720.255404 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.913307 s ] [ CPU TIME: 720.311371 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.935669 s ] [ CPU TIME: 721.876111 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.936560 s ] [ CPU TIME: 721.939237 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.936932 s ] [ CPU TIME: 721.965531 s ] <<<<< ..
* Nuclear repulsion energy 156.8900158761648
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.944788 s ] [ CPU TIME: 722.521768 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.889343 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.953901 s ] [ CPU TIME: 723.166269 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.889343 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.954689 s ] [ CPU TIME: 723.222603 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.889343 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.970559 s ] [ CPU TIME: 724.346309 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.890022 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.989328 s ] [ CPU TIME: 725.668812 s ] <<<<< ..
* Energy of state 1 -192.8083197848895
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.890125 GB ] [ VIRT MEM : 8.106770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.034030 s ] [ CPU TIME: 728.790456 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.890125 GB ] [ VIRT MEM : 8.106770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.034809 s ] [ CPU TIME: 728.845885 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.890301 GB ] [ VIRT MEM : 8.109756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.036296 s ] [ CPU TIME: 728.950618 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.890301 GB ] [ VIRT MEM : 8.109756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.036701 s ] [ CPU TIME: 728.979564 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.890301 GB ] [ VIRT MEM : 8.109756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.037078 s ] [ CPU TIME: 729.006068 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8083197848895
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.892086 GB ] [ VIRT MEM : 8.120480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.101904 s ] [ CPU TIME: 732.862672 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.892551 GB ] [ VIRT MEM : 8.120480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.715177 s ] [ CPU TIME: 745.605212 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.892944 GB ] [ VIRT MEM : 8.120480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.722107 s ] [ CPU TIME: 746.077680 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.892982 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.763643 s ] [ CPU TIME: 748.976638 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2155540689310798E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80831978
# PT2 -0.82212163 0.00000000
# rPT2 -0.57883994 0.00000000
#
# E+PT2 -193.63044141 0.00000000
# E+rPT2 -193.38715973 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.808319784889
Variance = 2.06876499973554
PT norm = 0.648299166808240
PT2 = -0.822121626361109
rPT2 = -0.578839940324568
E+PT2 = -193.630441411251 +/- 0.000000000000000E+000
E+rPT2 = -193.387159725214 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.892982 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.765607 s ] [ CPU TIME: 749.115539 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 156.890015876165
Ven = -762.516861939722
Vee = 220.156696515513
Vecp = 0.000000000000000E+000
T = 192.661829763155
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.894337 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.805056 s ] [ CPU TIME: 751.865593 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.894337 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.808698 s ] [ CPU TIME: 752.112295 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.894337 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.812211 s ] [ CPU TIME: 752.349801 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.894573 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.837883 s ] [ CPU TIME: 754.127607 s ] <<<<< ..
* Energy of state 1 -192.8283768520412
* S^2 of state 1 0.1820349502526855E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.894741 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.893364 s ] [ CPU TIME: 758.032773 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.894741 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.893737 s ] [ CPU TIME: 758.059637 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8283768520412
.. >>>>> [ RES MEM : 1.898262 GB ] [ VIRT MEM : 8.123474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.900802 s ] [ CPU TIME: 758.559611 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.898262 GB ] [ VIRT MEM : 8.123474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.901200 s ] [ CPU TIME: 758.587760 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5455405823886395E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -193.6069455987 0.00 2.0387577880 0.3609633497 0.3990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.901131 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.319125 s ] [ CPU TIME: 773.908853 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.901131 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.319493 s ] [ CPU TIME: 773.935096 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3387280782780420E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.82837685
# PT2 -0.77856875 0.00000000
# rPT2 -0.57207180 0.00000000
#
# E+PT2 -193.60694560 0.00000000
# E+rPT2 -193.40044865 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.820349502526855E-002
E = -192.828376852041
Variance = 2.03875778800838
PT norm = 0.600802255069542
PT2 = -0.778568746665224
rPT2 = -0.572071795202100
E+PT2 = -193.606945598706 +/- 0.000000000000000E+000
E+rPT2 = -193.400448647243 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.454474203493
Vee = 220.071406829170
Vecp = 0.000000000000000E+000
T = 192.664674646117
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5788 -194.52368365
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.901150 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.369716 s ] [ CPU TIME: 777.402216 s ] <<<<< ..
* Energy of state 1 -192.8393991991443
* S^2 of state 1 0.9156478755398920E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.425464 s ] [ CPU TIME: 781.343257 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.425831 s ] [ CPU TIME: 781.369919 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8393991991443
.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.431090 s ] [ CPU TIME: 781.747024 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.431451 s ] [ CPU TIME: 781.773273 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5509557947516441E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -193.5948308796 0.00 2.0186606647 0.3355482963 0.3680
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.901585 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.816910 s ] [ CPU TIME: 797.764363 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.901585 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.817273 s ] [ CPU TIME: 797.791437 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5208431294106408E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.83939920
# PT2 -0.75543168 0.00000000
# rPT2 -0.56563412 0.00000000
#
# E+PT2 -193.59483088 0.00000000
# E+rPT2 -193.40503332 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 9.156478755398920E-003
E = -192.839399199144
Variance = 2.01866066468635
PT norm = 0.579265307323073
PT2 = -0.755431680465025
rPT2 = -0.565634116396927
E+PT2 = -193.594830879609 +/- 0.000000000000000E+000
E+rPT2 = -193.405033315541 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.421610507646
Vee = 220.023821647429
Vecp = 0.000000000000000E+000
T = 192.668373784908
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5721 -193.80785627
-0.5788 -194.17495776
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.901627 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.856785 s ] [ CPU TIME: 800.578198 s ] <<<<< ..
* Energy of state 1 -192.8479521839317
* S^2 of state 1 0.1752689738782139E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.935941 s ] [ CPU TIME: 806.106062 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.936306 s ] [ CPU TIME: 806.132522 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8479521839317
.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.940877 s ] [ CPU TIME: 806.460001 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.941236 s ] [ CPU TIME: 806.486347 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5617862194776535E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -193.5855878410 0.00 2.0010471401 0.3202855776 0.4104
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.902302 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.369303 s ] [ CPU TIME: 825.594730 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.902302 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.369673 s ] [ CPU TIME: 825.620412 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6623875828610118E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.84795218
# PT2 -0.73763566 0.00000000
# rPT2 -0.55869402 0.00000000
#
# E+PT2 -193.58558784 0.00000000
# E+rPT2 -193.40664620 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.752689738782139E-002
E = -192.847952183932
Variance = 2.00104714014347
PT norm = 0.565937786008987
PT2 = -0.737635657049815
rPT2 = -0.558694020101607
E+PT2 = -193.585587840982 +/- 0.000000000000000E+000
E+rPT2 = -193.406646204033 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.491952938053
Vee = 220.050245850187
Vecp = 0.000000000000000E+000
T = 192.703739027769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5656 -193.53648751
-0.5721 -193.66431303
-0.5788 -193.93527421
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.903244 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.431978 s ] [ CPU TIME: 829.860489 s ] <<<<< ..
* Energy of state 1 -192.8581877404371
* S^2 of state 1 0.7538385263512399E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 23
* Number of unique alpha determinants 23
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.499089 s ] [ CPU TIME: 834.515090 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.499452 s ] [ CPU TIME: 834.541118 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8581877404371
.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.504023 s ] [ CPU TIME: 834.864307 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.504379 s ] [ CPU TIME: 834.889814 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5834470689296723E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -193.5771364404 0.00 1.9788858901 0.3053850356 0.5625
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.903416 GB ] [ VIRT MEM : 8.125885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.087921 s ] [ CPU TIME: 865.154004 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.903416 GB ] [ VIRT MEM : 8.125885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.088283 s ] [ CPU TIME: 865.179953 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8302691114227122E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.85818774
# PT2 -0.71894870 0.00000000
# rPT2 -0.55075605 0.00000000
#
# E+PT2 -193.57713644 0.00000000
# E+rPT2 -193.40894379 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.538385263512399E-003
E = -192.858187740437
Variance = 1.97888589010909
PT norm = 0.552616535721506
PT2 = -0.718948699943893
rPT2 = -0.550756045429472
E+PT2 = -193.577136440381 +/- 0.000000000000000E+000
E+rPT2 = -193.408943785867 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.532183321914
Vee = 220.058264774888
Vecp = 0.000000000000000E+000
T = 192.725714930423
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5587 -193.56835562
-0.5656 -193.55398496
-0.5721 -193.61782267
-0.5788 -193.80101942
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.904522 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.139494 s ] [ CPU TIME: 868.654114 s ] <<<<< ..
* Energy of state 1 -192.8688492839821
* S^2 of state 1 0.2392082765884505E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 41
* Number of unique alpha determinants 41
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.202573 s ] [ CPU TIME: 872.992475 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.202962 s ] [ CPU TIME: 873.019928 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8688492839821
.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.208204 s ] [ CPU TIME: 873.385220 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.208570 s ] [ CPU TIME: 873.411256 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6267687678337098E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -193.5695697347 0.00 1.9556559262 0.2922726022 0.9484
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.905376 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.270294 s ] [ CPU TIME: 938.886424 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.905376 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.270666 s ] [ CPU TIME: 938.912517 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1004191676689458
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.86884928
# PT2 -0.70072045 0.00000000
# rPT2 -0.54223888 0.00000000
#
# E+PT2 -193.56956973 0.00000000
# E+rPT2 -193.41108817 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.392082765884505E-003
E = -192.868849283982
Variance = 1.95565592618381
PT norm = 0.540622421074845
PT2 = -0.700720450748185
rPT2 = -0.542238881774761
E+PT2 = -193.569569734730 +/- 0.000000000000000E+000
E+rPT2 = -193.411088165757 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.570454137589
Vee = 220.064749376594
Vecp = 0.000000000000000E+000
T = 192.746839600848
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5508 -193.54760851
-0.5587 -193.55739229
-0.5656 -193.55323031
-0.5721 -193.59283534
-0.5788 -193.72102752
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.906288 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.320824 s ] [ CPU TIME: 942.368957 s ] <<<<< ..
* Energy of state 1 -192.8827030934348
* S^2 of state 1 0.1251144239471812E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 72
* Number of unique alpha determinants 72
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.375471 s ] [ CPU TIME: 946.131479 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.375838 s ] [ CPU TIME: 946.158445 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8827030934348
.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.380233 s ] [ CPU TIME: 946.473404 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.380598 s ] [ CPU TIME: 946.499976 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7134121656417847E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
84 -193.5545982552 0.609E-02 1.9281471525 0.2731041644 1.0015
155 -193.5613013230 0.00 1.9242012415 0.2778494201 1.3569
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.906364 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.752785 s ] [ CPU TIME: 1036.085905 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.906364 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.753170 s ] [ CPU TIME: 1036.111052 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1228602122261107
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.88270309
# PT2 -0.67859823 0.00000000
# rPT2 -0.53104710 0.00000000
#
# E+PT2 -193.56130132 0.00000000
# E+rPT2 -193.41375019 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.251144239471812E-002
E = -192.882703093435
Variance = 1.92420124149078
PT norm = 0.527114238160219
PT2 = -0.678598229537996
rPT2 = -0.531047100604523
E+PT2 = -193.561301322973 +/- 0.000000000000000E+000
E+rPT2 = -193.413750194039 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.554796404549
Vee = 220.031590341798
Vecp = 0.000000000000000E+000
T = 192.750487093152
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5422 -193.54006274
-0.5508 -193.54311253
-0.5587 -193.54958209
-0.5656 -193.54928575
-0.5721 -193.57495317
-0.5788 -193.66393973
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.914135 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.866101 s ] [ CPU TIME: 1043.870925 s ] <<<<< ..
* Energy of state 1 -192.9018454508144
* S^2 of state 1 0.2088570769237913E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 122
* Number of unique alpha determinants 122
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.936258 s ] [ CPU TIME: 1048.687383 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.936627 s ] [ CPU TIME: 1048.714398 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9018454508144
.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.941063 s ] [ CPU TIME: 1049.032342 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.941430 s ] [ CPU TIME: 1049.058952 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8866989612579345E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4207280118 0.156 1.8007202625 0.1896041744 1.0428
274 -193.5508358091 0.222E-02 1.8852301515 0.2585049039 2.0647
313 -193.5507458364 0.00 1.8810413323 0.2587604636 2.2911
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.259991 s ] [ CPU TIME: 1206.555934 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.260355 s ] [ CPU TIME: 1206.578295 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1535641738545147
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.90184545
# PT2 -0.64890039 0.00000000
# rPT2 -0.51550744 0.00000000
#
# E+PT2 -193.55074584 0.00000000
# E+rPT2 -193.41735289 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.088570769237913E-002
E = -192.901845450814
Variance = 1.88104133227048
PT norm = 0.508685033817181
PT2 = -0.648900385605725
rPT2 = -0.515507441133515
E+PT2 = -193.550745836420 +/- 0.000000000000000E+000
E+rPT2 = -193.417352891948 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.681511308815
Vee = 220.086426359992
Vecp = 0.000000000000000E+000
T = 192.803223621843
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5310 -193.53686758
-0.5422 -193.53809586
-0.5508 -193.54006263
-0.5587 -193.54419380
-0.5656 -193.54510745
-0.5721 -193.56161358
-0.5788 -193.62140023
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.588059 s ] [ CPU TIME: 1229.572098 s ] <<<<< ..
* Energy of state 1 -192.9284861803775
* S^2 of state 1 0.2602501569710365E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 217
* Number of unique alpha determinants 218
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.657434 s ] [ CPU TIME: 1233.970155 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.657798 s ] [ CPU TIME: 1233.996364 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9284861803775
.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.662958 s ] [ CPU TIME: 1234.361176 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.663323 s ] [ CPU TIME: 1234.387315 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1233272552490234E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4273733422 0.129 1.7664226979 0.1747823600 1.4450
310 -193.5383143695 0.304E-02 1.8294634093 0.2337598101 2.4585
503 -193.5383622626 0.214E-02 1.8251145588 0.2341343686 3.5127
630 -193.5378618026 0.00 1.8231962342 0.2340472064 4.1412
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.923996 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.829901 s ] [ CPU TIME: 1521.933854 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.923996 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.830269 s ] [ CPU TIME: 1521.959110 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1957206499721882
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92848618
# PT2 -0.60937562 0.00000000
# rPT2 -0.49380252 0.00000000
#
# E+PT2 -193.53786180 0.00000000
# E+rPT2 -193.42228870 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.602501569710365E-002
E = -192.928486180378
Variance = 1.82319623418303
PT norm = 0.483784256051571
PT2 = -0.609375622187650
rPT2 = -0.493802521512669
E+PT2 = -193.537861802565 +/- 0.000000000000000E+000
E+rPT2 = -193.422288701890 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.678308577450
Vee = 220.035014436773
Vecp = 0.000000000000000E+000
T = 192.824792084135
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5155 -193.53458193
-0.5310 -193.53544827
-0.5422 -193.53638155
-0.5508 -193.53771290
-0.5587 -193.54035035
-0.5656 -193.54144544
-0.5721 -193.55187646
=========== ===================
* Number of unique alpha determinants 349
* Number of unique beta determinants 349
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.874777 s ] [ CPU TIME: 1525.002060 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.875684 s ] [ CPU TIME: 1525.066399 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.876907 s ] [ CPU TIME: 1525.152026 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.877638 s ] [ CPU TIME: 1525.203883 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.877982 s ] [ CPU TIME: 1525.228111 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2853117883205414E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -192.9285100873 0.026007 0.190E-01
2 -192.9638361531 0.036554 0.153E-02
3 -192.9641926641 0.035830 0.412E-04
4 -192.9642307699 0.036445 0.117E-05
5 -192.9642321864 0.036443 0.188E-07
6 -192.9642322154 0.036439 0.332E-09
7 -192.9642322159 0.036439 0.453E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.925476 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.931439 s ] [ CPU TIME: 1529.029837 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.925476 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.931815 s ] [ CPU TIME: 1529.057535 s ] <<<<< ..
* Energy of state 1 -192.9642322158820
* S^2 of state 1 0.3643900416175658E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.043165 s ] [ CPU TIME: 1535.961357 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.043531 s ] [ CPU TIME: 1535.987881 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9642322158820
.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.054710 s ] [ CPU TIME: 1536.787437 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.055087 s ] [ CPU TIME: 1536.814638 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1926571726799011E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5239503059 0.227E-03 1.7435272896 0.2052200126 2.3243
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.923939 GB ] [ VIRT MEM : 8.275730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.900773 s ] [ CPU TIME: 1731.092995 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.923939 GB ] [ VIRT MEM : 8.275730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.901162 s ] [ CPU TIME: 1731.119645 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2513468049617306
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.96423222
# PT2 -0.55968613 0.00025829
# rPT2 -0.46439556 0.00021432
#
# E+PT2 -193.52391835 0.00025829
# E+rPT2 -193.42862777 0.00021432
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.643900416175658E-002
E = -192.964232215882
Variance = 1.74380125821281
PT norm = 0.452981997425580
PT2 = -0.559686131173416
rPT2 = -0.464395557508140
E+PT2 = -193.523918347055 +/- 2.582942655619087E-004
E+rPT2 = -193.428627773390 +/- 2.143178163183966E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.655738136515
Vee = 219.956515246354
Vecp = 0.000000000000000E+000
T = 192.844974798115
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4938 -193.52873456
-0.5155 -193.53097739
-0.5310 -193.53232575
-0.5422 -193.53339365
-0.5508 -193.53454558
-0.5587 -193.53641842
-0.5656 -193.53748632
=========== ===================
* Number of unique alpha determinants 589
* Number of unique beta determinants 589
.. >>>>> [ RES MEM : 1.924072 GB ] [ VIRT MEM : 8.275730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.967864 s ] [ CPU TIME: 1735.758711 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5259655416011810E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -192.9642685122 0.036417 0.218E-01
2 -193.0079351999 0.043615 0.163E-02
3 -193.0084039938 0.042542 0.477E-04
4 -193.0084515257 0.043290 0.129E-05
5 -193.0084533062 0.043311 0.382E-07
6 -193.0084533622 0.043309 0.871E-09
7 -193.0084533635 0.043309 0.103E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.926796 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.006425 s ] [ CPU TIME: 1738.526413 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.926796 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.006775 s ] [ CPU TIME: 1738.553094 s ] <<<<< ..
* Energy of state 1 -193.0084533634782
* S^2 of state 1 0.4330925793792854E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.300874 s ] [ CPU TIME: 1756.703412 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.301258 s ] [ CPU TIME: 1756.731854 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 68
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0084533634782
.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.310932 s ] [ CPU TIME: 1757.423659 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.311307 s ] [ CPU TIME: 1757.451393 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 68
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3312913775444030E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5103792123 0.854E-03 1.6439736754 0.1739652015 4.0563
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.944046 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.881347 s ] [ CPU TIME: 2074.144765 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.944046 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.881733 s ] [ CPU TIME: 2074.170469 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 68
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3185693985138214
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.00845336
# PT2 -0.50267444 0.00034293
# rPT2 -0.42809242 0.00029205
#
# E+PT2 -193.51112781 0.00034293
# E+rPT2 -193.43654578 0.00029205
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.330925793792854E-002
E = -193.008453363478
Variance = 1.64607195447328
PT norm = 0.417396024493589
PT2 = -0.502674442575520
rPT2 = -0.428092420301623
E+PT2 = -193.511127806054 +/- 3.429310262953396E-004
E+rPT2 = -193.436545783780 +/- 2.920502030919067E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.696088346660
Vee = 219.913309864959
Vecp = 0.000000000000000E+000
T = 192.884309242059
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4644 -193.52991623
-0.4938 -193.52943523
-0.5155 -193.53031309
-0.5310 -193.53114906
-0.5422 -193.53191136
-0.5508 -193.53274108
-0.5587 -193.53401979
=========== ===================
* Number of unique alpha determinants 1014
* Number of unique beta determinants 1014
.. >>>>> [ RES MEM : 1.944103 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.958806 s ] [ CPU TIME: 2079.514724 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.9910251945257187E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0085007143 0.043216 0.241E-01
2 -193.0608721019 0.049242 0.152E-02
3 -193.0614076854 0.047680 0.522E-04
4 -193.0614641638 0.048271 0.144E-05
5 -193.0614664027 0.048315 0.446E-07
6 -193.0614664722 0.048321 0.865E-09
7 -193.0614664736 0.048323 0.136E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.950680 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.029721 s ] [ CPU TIME: 2084.552391 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.949444 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.030325 s ] [ CPU TIME: 2084.595475 s ] <<<<< ..
* Energy of state 1 -193.0614664736029
* S^2 of state 1 0.4832260069913553E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.949444 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.233764 s ] [ CPU TIME: 2094.478790 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.949444 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.234161 s ] [ CPU TIME: 2094.507089 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0614664736029
.. >>>>> [ RES MEM : 1.951340 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.243054 s ] [ CPU TIME: 2095.135546 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.951340 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.243433 s ] [ CPU TIME: 2095.162812 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6085553169250488E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5016384872 0.127E-03 1.5303239976 0.1426704214 7.5272
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.009346 GB ] [ VIRT MEM : 8.365795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.574352 s ] [ CPU TIME: 2680.644287 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.009346 GB ] [ VIRT MEM : 8.365795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.574727 s ] [ CPU TIME: 2680.670944 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3968063015167173
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.06146647
# PT2 -0.43968330 0.00035582
# rPT2 -0.38481367 0.00031141
#
# E+PT2 -193.50114978 0.00035582
# E+rPT2 -193.44628014 0.00031141
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.832260069913553E-002
E = -193.061466473603
Variance = 1.52781403625626
PT norm = 0.377607670582805
PT2 = -0.439683304527035
rPT2 = -0.384813665629061
E+PT2 = -193.501149778130 +/- 3.558152052498529E-004
E+rPT2 = -193.446280139232 +/- 3.114117638968335E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.656290938232
Vee = 219.807103380565
Vecp = 0.000000000000000E+000
T = 192.897705207899
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4281 -193.53283330
-0.4644 -193.53163425
-0.4938 -193.53089306
-0.5155 -193.53105955
-0.5310 -193.53142188
-0.5422 -193.53184200
-0.5508 -193.53235289
=========== ===================
* Number of unique alpha determinants 1695
* Number of unique beta determinants 1695
.. >>>>> [ RES MEM : 2.010021 GB ] [ VIRT MEM : 8.365795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.651600 s ] [ CPU TIME: 2686.023811 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1871219277381897E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0614735263 0.048315 0.252E-01
2 -193.1220510941 0.048664 0.149E-02
3 -193.1226723170 0.046796 0.504E-04
4 -193.1227341262 0.047167 0.164E-05
5 -193.1227365668 0.047176 0.868E-07
6 -193.1227367012 0.047172 0.208E-08
7 -193.1227367050 0.047175 0.431E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.022041 GB ] [ VIRT MEM : 8.374973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.796849 s ] [ CPU TIME: 2696.309799 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.019592 GB ] [ VIRT MEM : 8.370384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.797621 s ] [ CPU TIME: 2696.364980 s ] <<<<< ..
* Energy of state 1 -193.1227367049868
* S^2 of state 1 0.4717527282583049E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.020924 GB ] [ VIRT MEM : 8.370384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.138519 s ] [ CPU TIME: 2711.305837 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.020924 GB ] [ VIRT MEM : 8.370384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.138924 s ] [ CPU TIME: 2711.334754 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.1227367049868
.. >>>>> [ RES MEM : 2.019863 GB ] [ VIRT MEM : 8.366478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.148731 s ] [ CPU TIME: 2712.028729 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.019863 GB ] [ VIRT MEM : 8.366478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.149081 s ] [ CPU TIME: 2712.053730 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10732
* Number of fragmented tasks 492
* Number of threads for PT2 72
* Memory (Gb) 0.1163445293903351
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4961892961 0.518E-03 1.3896089513 0.1122006064 7.2139
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.148037 GB ] [ VIRT MEM : 8.491180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.928296 s ] [ CPU TIME: 3334.302580 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.148037 GB ] [ VIRT MEM : 8.491180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.928692 s ] [ CPU TIME: 3334.331771 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4833564454527142
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.12273670
# PT2 -0.37382116 0.00014925
# rPT2 -0.33606974 0.00013418
#
# E+PT2 -193.49655786 0.00014925
# E+rPT2 -193.45880645 0.00013418
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.717527282583049E-002
E = -193.122736704987
Variance = 1.39030991337530
PT norm = 0.335159793344940
PT2 = -0.373821155906191
rPT2 = -0.336069740547706
E+PT2 = -193.496557860893 +/- 1.492483437905550E-004
E+rPT2 = -193.458806445535 +/- 1.341760662348750E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.642522114118
Vee = 219.715159075922
Vecp = 0.000000000000000E+000
T = 192.914610457044
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3848 -193.54517028
-0.4281 -193.53997907
-0.4644 -193.53722885
-0.4938 -193.53557228
-0.5155 -193.53490249
-0.5310 -193.53465454
-0.5422 -193.53461767
=========== ===================
* Number of unique alpha determinants 2856
* Number of unique beta determinants 2856
.. >>>>> [ RES MEM : 2.148144 GB ] [ VIRT MEM : 8.487274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.061112 s ] [ CPU TIME: 3343.751859 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3572228923439980E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1227443984 0.047187 0.250E-01
2 -193.1896416973 0.043649 0.141E-02
3 -193.1903327912 0.041920 0.494E-04
4 -193.1904002146 0.042089 0.129E-05
5 -193.1904024960 0.042071 0.632E-07
6 -193.1904026106 0.042067 0.197E-08
7 -193.1904026143 0.042069 0.568E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.168499 GB ] [ VIRT MEM : 8.510426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.398978 s ] [ CPU TIME: 3368.015348 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.161209 GB ] [ VIRT MEM : 8.496555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.400439 s ] [ CPU TIME: 3368.120796 s ] <<<<< ..
* Energy of state 1 -193.1904026143378
* S^2 of state 1 0.4206937102063144E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.158142 GB ] [ VIRT MEM : 8.487274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.877461 s ] [ CPU TIME: 3388.424458 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.158142 GB ] [ VIRT MEM : 8.487274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.877900 s ] [ CPU TIME: 3388.455077 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.1904026143378
.. >>>>> [ RES MEM : 2.156708 GB ] [ VIRT MEM : 8.479462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.889545 s ] [ CPU TIME: 3389.280360 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.156708 GB ] [ VIRT MEM : 8.479462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.889979 s ] [ CPU TIME: 3389.311172 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21884
* Number of fragmented tasks 702
* Number of threads for PT2 72
* Memory (Gb) 0.2272848546504974
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4951924986 0.955E-03 1.2314542721 0.0837552247 9.7854
7 -193.4960057039 0.932E-03 1.2319439036 0.0840823577 11.1144
12 -193.4959184813 0.531E-03 1.2293503353 0.0841757681 12.6784
14 -193.4957712244 0.470E-03 1.2288150416 0.0841308729 14.6318
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.362896 GB ] [ VIRT MEM : 8.660473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.190682 s ] [ CPU TIME: 4477.563678 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.362896 GB ] [ VIRT MEM : 8.660473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.191106 s ] [ CPU TIME: 4477.594217 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5756564632331931
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.19040261
# PT2 -0.30534871 0.00043754
# rPT2 -0.28165128 0.00040358
#
# E+PT2 -193.49575132 0.00043754
# E+rPT2 -193.47205389 0.00040358
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.206937102063144E-002
E = -193.190402614338
Variance = 1.22855004945523
PT norm = 0.290064602652737
PT2 = -0.305348706190189
rPT2 = -0.281651279099019
E+PT2 = -193.495751320528 +/- 4.375355273242574E-004
E+rPT2 = -193.472053893437 +/- 4.035793780157183E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.625531691028
Vee = 219.596569729948
Vecp = 0.000000000000000E+000
T = 192.948543470577
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3361 -193.54061814
-0.3848 -193.54249549
-0.4281 -193.54072784
-0.4644 -193.53904076
-0.4938 -193.53775145
-0.5155 -193.53705519
-0.5310 -193.53668548
=========== ===================
* Number of unique alpha determinants 5007
* Number of unique beta determinants 5006
.. >>>>> [ RES MEM : 2.365082 GB ] [ VIRT MEM : 8.660473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.390888 s ] [ CPU TIME: 4491.802580 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.6923732161521912E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1904096444 0.042071 0.228E-01
2 -193.2594566312 0.034090 0.115E-02
3 -193.2601230930 0.032663 0.475E-04
4 -193.2601922415 0.032642 0.113E-05
5 -193.2601944106 0.032596 0.590E-07
6 -193.2601945189 0.032586 0.252E-08
7 -193.2601945234 0.032587 0.830E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.398335 GB ] [ VIRT MEM : 8.704479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.435785 s ] [ CPU TIME: 4566.774481 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.383755 GB ] [ VIRT MEM : 8.676640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.438236 s ] [ CPU TIME: 4566.950978 s ] <<<<< ..
* Energy of state 1 -193.2601945233623
* S^2 of state 1 0.3258723113201099E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.371136 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.222527 s ] [ CPU TIME: 4599.180608 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.371136 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.223021 s ] [ CPU TIME: 4599.216139 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.2601945233623
.. >>>>> [ RES MEM : 2.371777 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.237040 s ] [ CPU TIME: 4600.222578 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.371777 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.237502 s ] [ CPU TIME: 4600.256226 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56813
* Number of fragmented tasks 12988
* Number of threads for PT2 72
* Memory (Gb) 0.4491655051708222
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4974888743 0.233E-02 1.0404375340 0.0595782336 11.9388
7 -193.4982053969 0.988E-03 1.0440823289 0.0597497782 15.1204
10 -193.4984451813 0.698E-03 1.0437992455 0.0598535643 18.6465
15 -193.4986805186 0.588E-03 1.0454917299 0.0598921279 20.4945
17 -193.4987403113 0.518E-03 1.0451006080 0.0599256281 21.8091
18 -193.4986470539 0.525E-03 1.0447930759 0.0599048981 22.8762
19 -193.4985715383 0.502E-03 1.0443192030 0.0599009665 24.8007
20 -193.4984634129 0.489E-03 1.0439289535 0.0598741291 26.0418
24 -193.4981659220 0.419E-03 1.0423759401 0.0598123289 27.9365
25 -193.4981676935 0.401E-03 1.0424081649 0.0598083988 29.0635
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.726334 GB ] [ VIRT MEM : 8.967464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.923391 s ] [ CPU TIME: 6928.296524 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.726334 GB ] [ VIRT MEM : 8.967464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.923865 s ] [ CPU TIME: 6928.330264 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6681195566599548
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.26019452
# PT2 -0.23788472 0.00039566
# rPT2 -0.22446340 0.00037333
#
# E+PT2 -193.49807924 0.00039566
# E+rPT2 -193.48465793 0.00037333
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.258723113201099E-002
E = -193.260194523362
Variance = 1.04187759083372
PT norm = 0.244525854807753
PT2 = -0.237884718188960
rPT2 = -0.224463401868359
E+PT2 = -193.498079241551 +/- 3.956570213381415E-004
E+rPT2 = -193.484657925231 +/- 3.733342841809454E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.653914162998
Vee = 219.505703807696
Vecp = 0.000000000000000E+000
T = 192.997999955775
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2817 -193.53412897
-0.3361 -193.53683801
-0.3848 -193.53890823
-0.4281 -193.53874897
-0.4644 -193.53809739
-0.4938 -193.53742652
-0.5155 -193.53701417
=========== ===================
* Number of unique alpha determinants 9481
* Number of unique beta determinants 9482
.. >>>>> [ RES MEM : 2.731613 GB ] [ VIRT MEM : 8.967464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.514300 s ] [ CPU TIME: 6970.502396 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1367784552276134
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2601974533 0.032590 0.189E-01
2 -193.3247769045 0.021374 0.854E-03
3 -193.3253597447 0.020521 0.448E-04
4 -193.3254277490 0.020459 0.973E-06
5 -193.3254298137 0.020419 0.523E-07
6 -193.3254299154 0.020410 0.220E-08
7 -193.3254299199 0.020410 0.964E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.796619 GB ] [ VIRT MEM : 9.061302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.268221 s ] [ CPU TIME: 7240.107252 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.767498 GB ] [ VIRT MEM : 9.005630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.272559 s ] [ CPU TIME: 7240.419352 s ] <<<<< ..
* Energy of state 1 -193.3254299198730
* S^2 of state 1 0.2041049015774680E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.736599 GB ] [ VIRT MEM : 8.970440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.596299 s ] [ CPU TIME: 7290.244581 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.736599 GB ] [ VIRT MEM : 8.970440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.596878 s ] [ CPU TIME: 7290.285915 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3254299198730
.. >>>>> [ RES MEM : 2.748173 GB ] [ VIRT MEM : 8.980228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.624520 s ] [ CPU TIME: 7292.271238 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.748173 GB ] [ VIRT MEM : 8.980228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.625097 s ] [ CPU TIME: 7292.312791 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 130516
* Number of fragmented tasks 20605
* Number of threads for PT2 72
* Memory (Gb) 0.8929268062114716
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5025810945 0.222E-02 0.8425610015 0.0406780297 12.7565
4 -193.5030527564 0.140E-02 0.8462736131 0.0407320034 14.3066
6 -193.5034205595 0.105E-02 0.8497810567 0.0407567474 17.8592
7 -193.5034732277 0.888E-03 0.8492575012 0.0408131942 23.0803
9 -193.5038763155 0.690E-03 0.8510385143 0.0409046657 24.7772
10 -193.5039939724 0.626E-03 0.8527779565 0.0408845375 30.8422
15 -193.5047933853 0.563E-03 0.8574870810 0.0410285296 32.6841
17 -193.5050843470 0.571E-03 0.8602467915 0.0410312960 34.1513
18 -193.5049607293 0.552E-03 0.8597622904 0.0409992495 36.1457
19 -193.5050324627 0.527E-03 0.8607047150 0.0409927580 37.5915
20 -193.5047101719 0.597E-03 0.8587245988 0.0409381831 41.7512
23 -193.5045217912 0.536E-03 0.8577015184 0.0408997687 42.8322
24 -193.5043576470 0.539E-03 0.8562581291 0.0408919916 45.2260
25 -193.5042688440 0.524E-03 0.8554613189 0.0408848235 46.4136
27 -193.5041890582 0.528E-03 0.8541291279 0.0409083811 52.0363
30 -193.5041156824 0.499E-03 0.8534173959 0.0409108987 53.8842
32 -193.5040413452 0.471E-03 0.8531165500 0.0408952610 59.4887
34 -193.5039680405 0.448E-03 0.8528176589 0.0408752874 61.7002
37 -193.5041788248 0.412E-03 0.8538367835 0.0409236246 63.7572
39 -193.5041586887 0.406E-03 0.8537780166 0.0409177677 67.2692
41 -193.5040799799 0.391E-03 0.8531971000 0.0409081877 69.1762
42 -193.5041136795 0.383E-03 0.8535656734 0.0409059576 70.3493
43 -193.5040915792 0.374E-03 0.8537333424 0.0408853926 75.9812
47 -193.5042697030 0.329E-03 0.8551657017 0.0409062056 81.3579
52 -193.5044096457 0.303E-03 0.8557865866 0.0409385419 82.8920
54 -193.5043446195 0.307E-03 0.8555390966 0.0409212620 85.8324
55 -193.5043577725 0.301E-03 0.8555209067 0.0409263030 87.2337
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.438408 GB ] [ VIRT MEM : 9.575184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.221966 s ] [ CPU TIME: 13536.548120 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.438408 GB ] [ VIRT MEM : 9.575184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.222532 s ] [ CPU TIME: 13536.588830 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7505193740461771
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.32542992
# PT2 -0.17892785 0.00030116
# rPT2 -0.17189291 0.00028932
#
# E+PT2 -193.50435777 0.00030116
# E+rPT2 -193.49732283 0.00028932
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.041049015774680E-002
E = -193.325429919873
Variance = 0.855520906746535
PT norm = 0.202302503620362
PT2 = -0.178927852630401
rPT2 = -0.171892911265376
E+PT2 = -193.504357772503 +/- 3.011563900366287E-004
E+rPT2 = -193.497322831138 +/- 2.893157653688376E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.725107628462
Vee = 219.452304688990
Vecp = 0.000000000000000E+000
T = 193.057357143434
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2245 -193.53873404
-0.2817 -193.53667684
-0.3361 -193.53729816
-0.3848 -193.53838381
-0.4281 -193.53838024
-0.4644 -193.53801551
-0.4938 -193.53758230
=========== ===================
* Number of unique beta determinants 20173
* Number of unique alpha determinants 20170
.. >>>>> [ RES MEM : 3.437244 GB ] [ VIRT MEM : 9.569336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.353336 s ] [ CPU TIME: 13689.245770 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2770039066672325
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3254326998 0.020410 0.130E-01
2 -193.3745208027 0.008578 0.422E-03
3 -193.3748955614 0.008225 0.382E-04
4 -193.3749455501 0.008176 0.758E-06
5 -193.3749471611 0.008159 0.421E-07
6 -193.3749472443 0.008154 0.196E-08
7 -193.3749472483 0.008153 0.835E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.575394 GB ] [ VIRT MEM : 9.763680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.690930 s ] [ CPU TIME: 14714.222759 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.516872 GB ] [ VIRT MEM : 9.652832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.698625 s ] [ CPU TIME: 14714.776706 s ] <<<<< ..
* Energy of state 1 -193.3749472482908
* S^2 of state 1 0.8153092747087004E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.445282 GB ] [ VIRT MEM : 9.579098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.280050 s ] [ CPU TIME: 14790.044888 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.445282 GB ] [ VIRT MEM : 9.579098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.280815 s ] [ CPU TIME: 14790.100395 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3749472482908
.. >>>>> [ RES MEM : 3.459232 GB ] [ VIRT MEM : 9.593639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.333764 s ] [ CPU TIME: 14793.902481 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.459232 GB ] [ VIRT MEM : 9.593639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.334519 s ] [ CPU TIME: 14793.957017 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 270681
* Number of fragmented tasks 29157
* Number of threads for PT2 72
* Memory (Gb) 1.780449408292770
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5087079643 0.104E-02 0.6975348136 0.0278990291 24.1159
4 -193.5104214591 0.200E-02 0.7059124543 0.0282720734 26.2919
5 -193.5101539395 0.151E-02 0.7032391884 0.0282605399 36.0665
8 -193.5099619913 0.976E-03 0.7027131428 0.0281987446 39.9226
9 -193.5097295086 0.890E-03 0.7017367723 0.0281544295 43.6550
10 -193.5097077916 0.793E-03 0.7024134776 0.0281250464 47.2430
12 -193.5097926058 0.684E-03 0.7013323053 0.0282039399 51.4572
13 -193.5099895170 0.659E-03 0.7030025688 0.0282148748 55.7135
14 -193.5101151433 0.622E-03 0.7043281326 0.0282189267 60.1240
17 -193.5103142525 0.510E-03 0.7043564696 0.0282910829 72.5520
21 -193.5098048131 0.489E-03 0.7016566949 0.0281943594 76.1112
22 -193.5096253708 0.500E-03 0.7005420866 0.0281668866 84.1229
25 -193.5095647850 0.506E-03 0.7001296882 0.0281519676 85.2710
27 -193.5095837564 0.522E-03 0.7001539847 0.0281547788 92.9590
30 -193.5096218606 0.474E-03 0.7000983337 0.0281689499 99.4513
31 -193.5095308668 0.468E-03 0.6997765438 0.0281417728 102.2700
32 -193.5095394613 0.453E-03 0.7000968848 0.0281347034 103.3369
33 -193.5095100399 0.440E-03 0.6996218375 0.0281379042 107.2678
34 -193.5092920520 0.483E-03 0.6986713256 0.0280780801 109.7819
36 -193.5094371556 0.467E-03 0.6994155221 0.0281054780 112.1099
37 -193.5095818505 0.477E-03 0.7001930969 0.0281348471 115.9395
38 -193.5096211954 0.466E-03 0.7004016364 0.0281435433 117.5100
39 -193.5096841824 0.458E-03 0.7008667027 0.0281504389 119.7839
40 -193.5098052574 0.463E-03 0.7016590364 0.0281713708 123.0552
41 -193.5098396134 0.452E-03 0.7019147732 0.0281752841 124.5223
42 -193.5098906862 0.438E-03 0.7022654300 0.0281864363 131.3179
46 -193.5099378767 0.439E-03 0.7027196167 0.0281906866 136.2500
47 -193.5099130522 0.431E-03 0.7024958573 0.0281867173 138.9610
48 -193.5099699881 0.420E-03 0.7026820908 0.0282052018 141.4329
50 -193.5101106514 0.418E-03 0.7036719643 0.0282244712 142.7901
51 -193.5100386654 0.416E-03 0.7033569576 0.0282075850 146.6869
52 -193.5099758048 0.412E-03 0.7028285248 0.0282019107 149.9260
54 -193.5098996620 0.404E-03 0.7022143600 0.0281940381 152.5995
56 -193.5097933848 0.399E-03 0.7016733726 0.0281718850 156.6530
58 -193.5097668343 0.388E-03 0.7015642023 0.0281652637 167.1760
63 -193.5099330272 0.366E-03 0.7030023383 0.0281751773 171.5892
67 -193.5099087029 0.355E-03 0.7030332756 0.0281650751 173.7901
69 -193.5099583967 0.324E-03 0.7033191943 0.0281758151 176.7229
71 -193.5099541608 0.316E-03 0.7033400848 0.0281724588 179.7350
74 -193.5098955728 0.317E-03 0.7028799921 0.0281646542 191.3790
77 -193.5099947204 0.319E-03 0.7033621374 0.0281859513 193.8600
80 -193.5100408896 0.313E-03 0.7038823605 0.0281877035 196.1770
82 -193.5099991343 0.307E-03 0.7036962850 0.0281780492 198.5189
84 -193.5100353461 0.302E-03 0.7038595375 0.0281849233 200.7000
86 -193.5100747964 0.296E-03 0.7039723375 0.0281968600 204.1712
87 -193.5101034909 0.294E-03 0.7040466315 0.0282047953 205.7420
88 -193.5100943721 0.291E-03 0.7040855645 0.0282004981 207.0937
91 -193.5101199719 0.281E-03 0.7041243120 0.0282088145 211.0290
92 -193.5101069233 0.283E-03 0.7040594514 0.0282062751 214.7231
94 -193.5101669572 0.281E-03 0.7045088890 0.0282144659 217.0711
96 -193.5101649490 0.277E-03 0.7044642872 0.0282149425 219.7309
97 -193.5101284508 0.276E-03 0.7042134264 0.0282095168 222.1933
98 -193.5101443550 0.274E-03 0.7043907782 0.0282108583 225.3059
103 -193.5101533874 0.264E-03 0.7047302790 0.0282018422 229.4669
104 -193.5101289047 0.263E-03 0.7045937645 0.0281974812 232.0196
107 -193.5101462581 0.244E-03 0.7046797531 0.0281989621 234.3888
110 -193.5101164542 0.239E-03 0.7044571589 0.0281947894 238.3012
111 -193.5101002023 0.238E-03 0.7043420759 0.0281920281 244.2057
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.071388 GB ] [ VIRT MEM : 9.966213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.280730 s ] [ CPU TIME: 32278.854814 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.071388 GB ] [ VIRT MEM : 9.966213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.281507 s ] [ CPU TIME: 32278.910208 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8117067787087167
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.37494725
# PT2 -0.13514748 0.00023335
# rPT2 -0.13144169 0.00022695
#
# E+PT2 -193.51009473 0.00023335
# E+rPT2 -193.50638894 0.00022695
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 8.153092747087004E-003
E = -193.374947248291
Variance = 0.704252173956149
PT norm = 0.167908958569494
PT2 = -0.135147480025602
rPT2 = -0.131441689483025
E+PT2 = -193.510094728316 +/- 2.333482157096136E-004
E+rPT2 = -193.506388937774 +/- 2.269497271048672E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.804572508797
Vee = 219.430758301917
Vecp = 0.000000000000000E+000
T = 193.108851082424
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1719 -193.53584823
-0.2245 -193.53728595
-0.2817 -193.53661374
-0.3361 -193.53701655
-0.3848 -193.53777932
-0.4281 -193.53786531
-0.4644 -193.53767122
=========== ===================
* Number of unique beta determinants 45914
* Number of unique alpha determinants 45883
.. >>>>> [ RES MEM : 4.155388 GB ] [ VIRT MEM : 10.054382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 467.153926 s ] [ CPU TIME: 32843.863034 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5703319720923901
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3749473209 0.008153 0.587E-02
2 -193.3983282709 0.002017 0.257E-03
3 -193.3986640725 0.002056 0.249E-04
4 -193.3987194840 0.002321 0.619E-05
5 -193.3987277126 0.002418 0.486E-06
6 -193.3987283927 0.002419 0.384E-07
7 -193.3987284558 0.002414 0.270E-08
8 -193.3987284612 0.002412 0.120E-09
9 -193.3987284614 0.002412 0.497E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.185257 GB ] [ VIRT MEM : 10.148899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.814497 s ] [ CPU TIME: 37657.497867 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.892426 GB ] [ VIRT MEM : 9.781212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.908341 s ] [ CPU TIME: 37664.237661 s ] <<<<< ..
* Energy of state 1 -193.3987284614440
* S^2 of state 1 0.2411646788515837E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.895935 GB ] [ VIRT MEM : 9.781212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 539.678688 s ] [ CPU TIME: 37771.266154 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.895935 GB ] [ VIRT MEM : 9.781212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 539.679844 s ] [ CPU TIME: 37771.349431 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.3987284614440
.. >>>>> [ RES MEM : 3.925240 GB ] [ VIRT MEM : 9.811001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 539.802327 s ] [ CPU TIME: 37780.145745 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.925240 GB ] [ VIRT MEM : 9.811001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 539.803458 s ] [ CPU TIME: 37780.227439 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 511024
* Number of fragmented tasks 34482
* Number of threads for PT2 72
* Memory (Gb) 3.555494612455368
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5157484920 0.282E-02 0.6402064483 0.0231197936 55.5251
4 -193.5151850922 0.199E-02 0.6347002692 0.0230443763 61.0240
6 -193.5139324302 0.153E-02 0.6270473551 0.0228369657 72.5841
7 -193.5140991294 0.130E-02 0.6265255005 0.0229157218 77.1430
8 -193.5143881211 0.115E-02 0.6288970912 0.0229535701 83.9342
9 -193.5140361401 0.108E-02 0.6264208699 0.0229020239 96.4421
13 -193.5134404914 0.839E-03 0.6222513075 0.0228260438 106.8239
14 -193.5132451580 0.801E-03 0.6211342205 0.0227860116 118.1410
17 -193.5130527391 0.643E-03 0.6203043478 0.0227485312 122.7521
18 -193.5133477918 0.676E-03 0.6223011634 0.0227867260 134.3895
20 -193.5131795581 0.652E-03 0.6214589269 0.0227423279 138.8813
22 -193.5132549024 0.618E-03 0.6219345392 0.0227429847 146.3084
23 -193.5128468273 0.721E-03 0.6193221368 0.0226733706 158.0050
24 -193.5130079486 0.682E-03 0.6201462439 0.0227105242 161.3772
27 -193.5132845083 0.706E-03 0.6220756526 0.0227471526 172.4330
28 -193.5132282801 0.682E-03 0.6220053753 0.0227287281 179.2208
29 -193.5132298483 0.658E-03 0.6218096516 0.0227376424 182.8630
30 -193.5131658482 0.639E-03 0.6219958439 0.0227066804 184.6740
31 -193.5132778462 0.628E-03 0.6229313463 0.0227160791 185.9601
32 -193.5131683046 0.618E-03 0.6223905032 0.0226918361 197.2689
33 -193.5130151549 0.618E-03 0.6218376749 0.0226545163 205.5927
35 -193.5131784165 0.588E-03 0.6234012750 0.0226580317 213.9100
38 -193.5132120297 0.542E-03 0.6234672867 0.0226721515 222.5090
39 -193.5131566996 0.531E-03 0.6230517040 0.0226629162 226.6186
40 -193.5132368420 0.523E-03 0.6235237058 0.0226763918 245.5874
43 -193.5131775114 0.492E-03 0.6230270249 0.0226677939 250.1042
45 -193.5132265876 0.447E-03 0.6232606552 0.0226742434 252.0878
47 -193.5132689693 0.430E-03 0.6235700847 0.0226800631 253.8260
49 -193.5131089680 0.430E-03 0.6225544092 0.0226512360 260.1271
50 -193.5130821369 0.422E-03 0.6223816974 0.0226482653 269.9540
51 -193.5130778777 0.414E-03 0.6223524440 0.0226479795 276.2841
52 -193.5130796123 0.406E-03 0.6223585074 0.0226483885 284.0531
54 -193.5130122196 0.382E-03 0.6223291928 0.0226193334 287.5052
55 -193.5129819700 0.376E-03 0.6220549558 0.0226160409 289.2415
58 -193.5130356086 0.361E-03 0.6220840316 0.0226350096 294.6934
59 -193.5130506258 0.355E-03 0.6222034337 0.0226361820 297.1419
61 -193.5131396508 0.350E-03 0.6229426896 0.0226444677 303.6211
63 -193.5132647127 0.314E-03 0.6236510063 0.0226697487 307.0681
64 -193.5132885103 0.310E-03 0.6238601172 0.0226726193 309.0380
65 -193.5133402115 0.310E-03 0.6242866950 0.0226794943 322.7454
69 -193.5133550721 0.296E-03 0.6244659793 0.0226776257 326.7073
70 -193.5133774617 0.293E-03 0.6247409918 0.0226773716 330.9432
72 -193.5134759204 0.296E-03 0.6250699424 0.0227024346 334.6260
73 -193.5134401919 0.294E-03 0.6248725457 0.0226945915 336.8446
76 -193.5133460217 0.265E-03 0.6243380054 0.0226757779 338.0990
77 -193.5133261984 0.262E-03 0.6242685406 0.0226704521 354.5897
78 -193.5133193941 0.259E-03 0.6242824516 0.0226678713 357.7505
79 -193.5133341335 0.256E-03 0.6244322472 0.0226682341 359.3971
81 -193.5133360073 0.256E-03 0.6244098200 0.0226712362 369.0021
83 -193.5133636758 0.251E-03 0.6245551573 0.0226765858 371.4840
85 -193.5134053973 0.247E-03 0.6249853527 0.0226816658 375.9228
86 -193.5134402120 0.247E-03 0.6252071317 0.0226869075 377.4310
87 -193.5134809525 0.247E-03 0.6254017043 0.0226956028 379.3893
88 -193.5135070814 0.246E-03 0.6255008351 0.0227021172 389.0490
89 -193.5134983718 0.243E-03 0.6254690704 0.0226994541 392.1886
91 -193.5134775517 0.238E-03 0.6253069164 0.0226990218 400.4450
96 -193.5134630563 0.227E-03 0.6251792313 0.0226995073 406.7160
97 -193.5134397915 0.226E-03 0.6250324797 0.0226954675 408.4461
98 -193.5134286180 0.223E-03 0.6250224061 0.0226923877 419.4440
101 -193.5135164022 0.223E-03 0.6255807145 0.0227060812 422.6307
103 -193.5134921795 0.216E-03 0.6254651499 0.0227015845 424.6636
104 -193.5134981898 0.214E-03 0.6254397295 0.0227045628 426.9139
105 -193.5135071893 0.212E-03 0.6254617414 0.0227068490 438.3960
108 -193.5134648348 0.209E-03 0.6252444535 0.0226986779 441.2404
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.895901 GB ] [ VIRT MEM : 10.235424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 982.429965 s ] [ CPU TIME: 69440.505541 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.895901 GB ] [ VIRT MEM : 10.235424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 982.431078 s ] [ CPU TIME: 69440.585842 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8403131804890435
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39872846
# PT2 -0.11474339 0.00020689
# rPT2 -0.11219684 0.00020230
#
# E+PT2 -193.51347185 0.00020689
# E+rPT2 -193.51092530 0.00020230
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.411646788515837E-003
E = -193.398728461444
Variance = 0.625370863400754
PT norm = 0.150655755097436
PT2 = -0.114743389620245
rPT2 = -0.112196840370614
E+PT2 = -193.513471851064 +/- 2.068939242622963E-004
E+rPT2 = -193.510925301815 +/- 2.023022386817395E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.831282244790
Vee = 219.411457909151
Vecp = 0.000000000000000E+000
T = 193.131079998030
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1314 -193.53737216
-0.1719 -193.53636058
-0.2245 -193.53714458
-0.2817 -193.53670032
-0.3361 -193.53697987
-0.3848 -193.53755928
-0.4281 -193.53765186
=========== ===================
* Number of unique beta determinants 90023
* Number of unique alpha determinants 87213
.. >>>>> [ RES MEM : 5.010796 GB ] [ VIRT MEM : 10.343533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 999.870256 s ] [ CPU TIME: 70686.839580 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.135207116603851
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3987284790 0.002412 0.144E-02
2 -193.4043281510 0.002293 0.480E-03
3 -193.4048357559 0.002902 0.950E-04
4 -193.4051292500 0.003821 0.471E-04
5 -193.4051938555 0.003968 0.344E-05
6 -193.4052022713 0.003862 0.471E-06
7 -193.4052033875 0.003802 0.288E-07
8 -193.4052034498 0.003792 0.153E-08
9 -193.4052034531 0.003791 0.995E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.577930 GB ] [ VIRT MEM : 11.057877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.963490 s ] [ CPU TIME: 81236.965000 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.992031 GB ] [ VIRT MEM : 10.323978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1149.035019 s ] [ CPU TIME: 81239.533927 s ] <<<<< ..
* Energy of state 1 -193.4052034530969
* S^2 of state 1 0.3790772803165128E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.982391 GB ] [ VIRT MEM : 10.312374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1158.157870 s ] [ CPU TIME: 81406.566539 s ] <<<<< ..
* Number of generators 655347
.. >>>>> [ RES MEM : 4.982391 GB ] [ VIRT MEM : 10.312374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1158.159705 s ] [ CPU TIME: 81406.699198 s ] <<<<< ..
* Number of selectors 655347
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4052034530969
.. >>>>> [ RES MEM : 5.055191 GB ] [ VIRT MEM : 10.380737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1158.455952 s ] [ CPU TIME: 81427.872057 s ] <<<<< ..
* Number of generators 655347
.. >>>>> [ RES MEM : 5.055191 GB ] [ VIRT MEM : 10.380737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1158.457799 s ] [ CPU TIME: 81428.005095 s ] <<<<< ..
* Number of selectors 655347
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1011752
* Number of fragmented tasks 36937
* Number of threads for PT2 72
* Memory (Gb) 7.105621444769204
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5184965692 0.318E-02 0.6224354659 0.0220615695 101.5125
4 -193.5184969659 0.213E-02 0.6256318585 0.0220103932 116.0646
5 -193.5172008166 0.219E-02 0.6186617568 0.0217761439 130.9755
7 -193.5168034884 0.158E-02 0.6172420068 0.0216895937 143.2695
9 -193.5160449724 0.135E-02 0.6137732665 0.0215219195 162.1405
10 -193.5160575782 0.120E-02 0.6151778775 0.0214935383 169.8395
12 -193.5158142999 0.110E-02 0.6139015898 0.0214628652 188.2825
13 -193.5157036827 0.101E-02 0.6131617931 0.0214378861 199.8305
15 -193.5164165743 0.101E-02 0.6163489576 0.0215869339 206.6635
16 -193.5160941828 0.100E-02 0.6143143160 0.0215323256 210.9745
17 -193.5164567008 0.102E-02 0.6161776306 0.0215973918 227.7405
19 -193.5160693649 0.960E-03 0.6139843713 0.0215179811 241.5485
20 -193.5158553831 0.935E-03 0.6127772732 0.0214762479 255.5901
21 -193.5158248455 0.890E-03 0.6123340247 0.0214758003 257.6345
22 -193.5158709009 0.849E-03 0.6125764190 0.0214849971 262.8492
23 -193.5158749703 0.811E-03 0.6123547469 0.0214932641 277.9050
24 -193.5159175183 0.792E-03 0.6123250395 0.0215150468 285.5868
26 -193.5158655688 0.730E-03 0.6117505863 0.0215144044 295.3475
28 -193.5157056464 0.695E-03 0.6106403410 0.0214894888 320.0072
29 -193.5156691428 0.671E-03 0.6101292834 0.0214914884 339.2745
31 -193.5157568337 0.640E-03 0.6108009527 0.0215012471 341.9685
32 -193.5158248024 0.624E-03 0.6110137161 0.0215188280 345.7065
33 -193.5159324706 0.614E-03 0.6116186521 0.0215348899 355.0345
34 -193.5159001857 0.596E-03 0.6116083233 0.0215237673 374.6935
36 -193.5158362509 0.571E-03 0.6115899538 0.0215007463 379.9345
37 -193.5158033619 0.557E-03 0.6114576671 0.0214907881 386.9126
40 -193.5159681834 0.525E-03 0.6123193989 0.0215203598 395.9541
41 -193.5159713272 0.512E-03 0.6122859120 0.0215220874 415.9545
42 -193.5159496927 0.500E-03 0.6125443286 0.0215056096 432.4587
44 -193.5160557538 0.455E-03 0.6131772819 0.0215232585 443.5018
45 -193.5161170025 0.449E-03 0.6134547129 0.0215379330 456.9556
48 -193.5161103943 0.435E-03 0.6134515780 0.0215358808 464.2475
49 -193.5160743746 0.427E-03 0.6135341145 0.0215181998 475.0605
50 -193.5161149364 0.420E-03 0.6137561914 0.0215283537 487.2235
52 -193.5159774457 0.399E-03 0.6131986898 0.0214924599 494.5775
54 -193.5159674757 0.388E-03 0.6129167654 0.0214962077 501.9799
56 -193.5159640623 0.377E-03 0.6130174328 0.0214919699 508.0689
58 -193.5160423708 0.369E-03 0.6133253372 0.0215121217 524.9075
60 -193.5159936384 0.382E-03 0.6129072245 0.0215067537 534.5215
62 -193.5160051171 0.350E-03 0.6133328164 0.0214943640 541.9736
63 -193.5159499448 0.349E-03 0.6128892910 0.0214874200 548.7725
67 -193.5159104658 0.337E-03 0.6123777427 0.0214866996 560.8145
68 -193.5158631474 0.335E-03 0.6122481467 0.0214727670 565.3535
69 -193.5158406175 0.331E-03 0.6121007765 0.0214691231 576.0555
71 -193.5157930600 0.339E-03 0.6118380302 0.0214599408 591.6655
74 -193.5158428286 0.323E-03 0.6121028039 0.0214709696 593.0335
75 -193.5158550237 0.319E-03 0.6120793163 0.0214754038 602.0805
77 -193.5158086920 0.320E-03 0.6117132532 0.0214704192 603.5511
78 -193.5157979307 0.316E-03 0.6116263865 0.0214693444 629.3636
81 -193.5157860088 0.307E-03 0.6115981970 0.0214670632 635.3131
82 -193.5157646176 0.304E-03 0.6115042738 0.0214624257 641.2285
85 -193.5158358028 0.299E-03 0.6119824678 0.0214742594 650.6685
86 -193.5158884621 0.300E-03 0.6122697355 0.0214845479 663.4675
88 -193.5158564923 0.284E-03 0.6119787311 0.0214824578 664.9124
89 -193.5158865959 0.282E-03 0.6120182750 0.0214922556 680.1265
91 -193.5158659693 0.278E-03 0.6120105425 0.0214855230 694.9064
94 -193.5157983375 0.272E-03 0.6117611662 0.0214705775 699.5465
96 -193.5157882813 0.266E-03 0.6116418643 0.0214740094 707.4648
97 -193.5157605680 0.265E-03 0.6115459853 0.0214685399 711.7275
98 -193.5157467274 0.263E-03 0.6114170741 0.0214672752 721.2175
103 -193.5157385234 0.255E-03 0.6112819883 0.0214670313 723.6525
104 -193.5157350964 0.252E-03 0.6112382039 0.0214675592 738.5862
105 -193.5157515842 0.250E-03 0.6114005757 0.0214685479 746.8649
107 -193.5156891524 0.247E-03 0.6109563131 0.0214574385 755.4996
108 -193.5157242568 0.248E-03 0.6110930366 0.0214662388 764.3276
109 -193.5157403968 0.246E-03 0.6111275934 0.0214706708 767.8585
111 -193.5156975111 0.244E-03 0.6108761351 0.0214625741 772.1654
112 -193.5156784418 0.242E-03 0.6107196993 0.0214610543 783.3295
113 -193.5156606168 0.241E-03 0.6105522022 0.0214597958 790.0955
115 -193.5156774174 0.239E-03 0.6106706058 0.0214629432 795.5515
116 -193.5156673140 0.237E-03 0.6106479866 0.0214597850 797.7624
120 -193.5157230342 0.231E-03 0.6110845273 0.0214686350 809.2175
121 -193.5156847091 0.232E-03 0.6108417244 0.0214622400 811.2880
122 -193.5157125855 0.232E-03 0.6109908072 0.0214677090 823.4585
123 -193.5157198692 0.219E-03 0.6109840821 0.0214715546 832.3786
124 -193.5156995313 0.218E-03 0.6108198421 0.0214697064 839.3615
125 -193.5157014534 0.216E-03 0.6108346888 0.0214697758 842.8915
126 -193.5157020224 0.214E-03 0.6108253900 0.0214710339 853.9456
127 -193.5156854989 0.213E-03 0.6107152931 0.0214684577 856.0900
128 -193.5157578784 0.224E-03 0.6111649017 0.0214805132 860.5051
133 -193.5157553173 0.219E-03 0.6110082135 0.0214833787 870.7181
135 -193.5157663987 0.216E-03 0.6111977322 0.0214821504 875.0234
136 -193.5157851876 0.215E-03 0.6113164430 0.0214851994 877.1569
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.458462 GB ] [ VIRT MEM : 10.462494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2047.590419 s ] [ CPU TIME: 145033.501048 s ] <<<<< ..
* Number of generators 655347
.. >>>>> [ RES MEM : 5.458462 GB ] [ VIRT MEM : 10.462494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2047.592286 s ] [ CPU TIME: 145033.633676 s ] <<<<< ..
* Number of selectors 655347
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8464760013815711
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40520345
# PT2 -0.11058173 0.00021539
# rPT2 -0.10825584 0.00021086
#
# E+PT2 -193.51578519 0.00021539
# E+rPT2 -193.51345929 0.00021086
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.790772803165128E-003
E = -193.405203453097
Variance = 0.611316442990672
PT norm = 0.146578304585901
PT2 = -0.110581734547823
rPT2 = -0.108255836320931
E+PT2 = -193.515785187645 +/- 2.153931387902266E-004
E+rPT2 = -193.513459289418 +/- 2.108627113950915E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.836087000136
Vee = 219.398477843899
Vecp = 0.000000000000000E+000
T = 193.142389826976
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1122 -193.58306565
-0.1314 -193.54343740
-0.1719 -193.53877708
-0.2245 -193.53847482
-0.2817 -193.53773907
-0.3361 -193.53777730
-0.3848 -193.53815270
=========== ===================
* Number of unique beta determinants 167385
* Number of unique alpha determinants 166405
.. >>>>> [ RES MEM : 5.124981 GB ] [ VIRT MEM : 10.221508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.632730 s ] [ CPU TIME: 147667.619606 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.232887096703053
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4052034565 0.003791 0.612E-03
2 -193.4076807546 0.004148 0.959E-04
3 -193.4077858837 0.004606 0.177E-04
4 -193.4078268375 0.005196 0.747E-05
5 -193.4078377857 0.005565 0.464E-06
6 -193.4078393817 0.005645 0.224E-06
7 -193.4078398109 0.005648 0.384E-07
8 -193.4078398904 0.005633 0.568E-08
9 -193.4078399018 0.005625 0.507E-09
10 -193.4078399029 0.005622 0.296E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.928493 GB ] [ VIRT MEM : 11.250797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2440.632905 s ] [ CPU TIME: 172618.476315 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.698196 GB ] [ VIRT MEM : 9.784477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2440.772708 s ] [ CPU TIME: 172624.469426 s ] <<<<< ..
* Energy of state 1 -193.4078399029215
* S^2 of state 1 0.5621743187362474E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.710682 GB ] [ VIRT MEM : 9.799160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2458.916846 s ] [ CPU TIME: 172925.070095 s ] <<<<< ..
* Number of generators 1310700
.. >>>>> [ RES MEM : 4.710682 GB ] [ VIRT MEM : 9.799160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2458.920231 s ] [ CPU TIME: 172925.313465 s ] <<<<< ..
* Number of selectors 1310700
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4078399029215
.. >>>>> [ RES MEM : 4.826965 GB ] [ VIRT MEM : 9.916351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.607212 s ] [ CPU TIME: 172974.119721 s ] <<<<< ..
* Number of generators 1310700
.. >>>>> [ RES MEM : 4.826965 GB ] [ VIRT MEM : 9.916351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.610540 s ] [ CPU TIME: 172974.358974 s ] <<<<< ..
* Number of selectors 1310700
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1895797
* Number of fragmented tasks 37976
* Number of threads for PT2 72
* Memory (Gb) 14.20587562397122
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5164794126 0.830E-03 0.6023162987 0.0210627398 190.3184
4 -193.5162030397 0.634E-03 0.6008063962 0.0209683585 218.7134
5 -193.5160178549 0.570E-03 0.5990700843 0.0209711069 221.8580
6 -193.5162230848 0.507E-03 0.6011891565 0.0209806026 292.2134
8 -193.5167280297 0.162E-02 0.6058072394 0.0210207706 309.4094
9 -193.5164710157 0.138E-02 0.6035484832 0.0209884664 311.8250
11 -193.5165007195 0.112E-02 0.6044284164 0.0209930308 322.0484
12 -193.5166310934 0.103E-02 0.6048460707 0.0210194388 332.6264
13 -193.5166911149 0.947E-03 0.6043864552 0.0210547868 364.0010
14 -193.5166796407 0.875E-03 0.6040456947 0.0210642640 392.4534
15 -193.5163878594 0.827E-03 0.6018788040 0.0210371051 395.3601
16 -193.5163381498 0.775E-03 0.6016877770 0.0210209137 414.1224
17 -193.5161885032 0.743E-03 0.6010856881 0.0209949006 431.9694
19 -193.5162476975 0.693E-03 0.6015947535 0.0209974650 470.3094
20 -193.5163450940 0.664E-03 0.6020875857 0.0210169665 490.3906
22 -193.5162688793 0.607E-03 0.6016363189 0.0210039954 526.5852
24 -193.5162345930 0.538E-03 0.6025111750 0.0209594174 529.4054
25 -193.5162929210 0.519E-03 0.6028127915 0.0209724691 541.0805
26 -193.5161978134 0.508E-03 0.6022800325 0.0209559779 551.2984
27 -193.5161303086 0.493E-03 0.6018942628 0.0209406619 564.0535
28 -193.5160895270 0.477E-03 0.6016273385 0.0209309254 568.2669
29 -193.5159925330 0.470E-03 0.6009174250 0.0209204722 616.2374
30 -193.5158952247 0.464E-03 0.6002096419 0.0209064055 656.7204
33 -193.5157275419 0.460E-03 0.5990479344 0.0208812447 672.3145
34 -193.5156255525 0.458E-03 0.5983439261 0.0208710805 689.9014
36 -193.5158317321 0.469E-03 0.5994089985 0.0209168703 715.9924
38 -193.5158729726 0.462E-03 0.5998129610 0.0209161906 720.7594
40 -193.5159649661 0.443E-03 0.6006355724 0.0209187437 734.9714
41 -193.5161207713 0.460E-03 0.6015635128 0.0209435901 774.3224
42 -193.5160677564 0.457E-03 0.6010484177 0.0209449779 776.2774
43 -193.5160758567 0.446E-03 0.6011017850 0.0209437321 806.9554
45 -193.5161632059 0.430E-03 0.6019952724 0.0209447925 826.6219
47 -193.5160623616 0.424E-03 0.6014306415 0.0209268598 832.8787
48 -193.5159791560 0.424E-03 0.6009112309 0.0209108686 854.8154
50 -193.5159080555 0.410E-03 0.6005014063 0.0208979834 876.8761
51 -193.5158681351 0.404E-03 0.6005277636 0.0208781580 899.8624
52 -193.5159333428 0.401E-03 0.6008340405 0.0208921487 911.7934
54 -193.5160846415 0.403E-03 0.6019091310 0.0209144591 938.0867
58 -193.5161919870 0.395E-03 0.6026697794 0.0209308826 957.4824
60 -193.5162396860 0.383E-03 0.6030408574 0.0209360960 965.3260
62 -193.5162099155 0.361E-03 0.6028119507 0.0209347738 977.4414
63 -193.5161886590 0.356E-03 0.6026182256 0.0209329407 987.7585
64 -193.5162264115 0.353E-03 0.6028299175 0.0209384290 1002.4344
67 -193.5161271044 0.343E-03 0.6020297656 0.0209257830 1007.4724
68 -193.5161441704 0.338E-03 0.6022260813 0.0209254184 1049.1854
71 -193.5161515439 0.324E-03 0.6023930328 0.0209266742 1082.7644
74 -193.5162428839 0.311E-03 0.6028586382 0.0209447279 1086.5764
75 -193.5163160103 0.316E-03 0.6031988333 0.0209597429 1100.0384
76 -193.5163161724 0.311E-03 0.6032057073 0.0209593450 1105.2864
77 -193.5163549132 0.310E-03 0.6036530039 0.0209599676 1114.9227
78 -193.5163703054 0.306E-03 0.6038783867 0.0209590711 1118.3187
80 -193.5163677817 0.299E-03 0.6037904294 0.0209593689 1127.7054
81 -193.5164064511 0.298E-03 0.6040370159 0.0209665753 1144.6004
82 -193.5163987310 0.295E-03 0.6041132701 0.0209613717 1162.9547
83 -193.5164152357 0.291E-03 0.6042773351 0.0209622974 1170.7615
84 -193.5164147287 0.288E-03 0.6041823427 0.0209642180 1185.3399
85 -193.5164303951 0.285E-03 0.6041864907 0.0209696762 1205.5644
86 -193.5164106975 0.282E-03 0.6040775287 0.0209653721 1212.6934
87 -193.5164715018 0.286E-03 0.6044645479 0.0209751628 1222.7174
88 -193.5164092613 0.277E-03 0.6041078515 0.0209642038 1226.9937
89 -193.5163710695 0.276E-03 0.6038350580 0.0209583325 1229.5324
91 -193.5163620789 0.270E-03 0.6038974683 0.0209531130 1250.6495
92 -193.5163778233 0.268E-03 0.6039374087 0.0209570709 1263.5284
93 -193.5163685271 0.265E-03 0.6038966112 0.0209552830 1270.9094
96 -193.5163907611 0.262E-03 0.6040773608 0.0209571404 1286.1414
97 -193.5163764507 0.260E-03 0.6039940098 0.0209541664 1292.7076
100 -193.5164372792 0.257E-03 0.6042428256 0.0209682812 1295.5645
103 -193.5164080054 0.258E-03 0.6039613063 0.0209666448 1352.8964
104 -193.5163929076 0.256E-03 0.6037983143 0.0209660065 1369.2285
110 -193.5163827319 0.252E-03 0.6035407017 0.0209695072 1385.0578
113 -193.5163783682 0.246E-03 0.6034598196 0.0209698775 1422.0234
116 -193.5163528136 0.241E-03 0.6032218422 0.0209674646 1423.3968
118 -193.5163152097 0.238E-03 0.6029628760 0.0209618744 1458.8162
121 -193.5163056751 0.234E-03 0.6030179258 0.0209567912 1484.8365
124 -193.5163486502 0.224E-03 0.6030578311 0.0209744476 1545.6786
134 -193.5163124870 0.213E-03 0.6028335455 0.0209665706 1559.4107
135 -193.5162963163 0.212E-03 0.6027108605 0.0209643435 1566.3317
136 -193.5163008199 0.210E-03 0.6026769173 0.0209666494 1592.2869
137 -193.5162483272 0.204E-03 0.6025939658 0.0209487140 1598.9076
138 -193.5162532547 0.203E-03 0.6026548918 0.0209490458 1605.7996
141 -193.5162474528 0.199E-03 0.6026641751 0.0209470988 1619.0820
143 -193.5162724731 0.199E-03 0.6028767876 0.0209496073 1630.3624
144 -193.5162692911 0.197E-03 0.6029305247 0.0209466307 1639.6073
145 -193.5162512887 0.197E-03 0.6028341210 0.0209427328 1648.9639
146 -193.5162189349 0.198E-03 0.6026324694 0.0209369305 1650.8446
148 -193.5162786635 0.198E-03 0.6030827980 0.0209443059 1652.5885
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.775753 GB ] [ VIRT MEM : 10.906040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4117.950190 s ] [ CPU TIME: 291426.811123 s ] <<<<< ..
* Number of generators 1310700
.. >>>>> [ RES MEM : 5.775753 GB ] [ VIRT MEM : 10.906040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4117.953430 s ] [ CPU TIME: 291427.044174 s ] <<<<< ..
* Number of selectors 1310700
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8494983467637668
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40783990
# PT2 -0.10843876 0.00019823
# rPT2 -0.10621418 0.00019416
#
# E+PT2 -193.51627866 0.00019823
# E+rPT2 -193.51405408 0.00019416
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.621743187362474E-003
E = -193.407839902922
Variance = 0.603082797967838
PT norm = 0.144721476961586
PT2 = -0.108438760595104
rPT2 = -0.106214178353397
E+PT2 = -193.516278663517 +/- 1.982279177764106E-004
E+rPT2 = -193.514054081275 +/- 1.941613432114119E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.836976107290
Vee = 219.391147016542
Vecp = 0.000000000000000E+000
T = 193.147973311662
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1083 -193.54499723
-0.1122 -193.57152168
-0.1314 -193.54517600
-0.1719 -193.53983251
-0.2245 -193.53915349
-0.2817 -193.53832046
-0.3361 -193.53825370
=========== ===================
* Number of unique beta determinants 327173
* Number of unique alpha determinants 330920
.. >>>>> [ RES MEM : 5.772640 GB ] [ VIRT MEM : 11.145798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4199.473733 s ] [ CPU TIME: 297168.947649 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.454276118427515
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4078399035 0.005622 0.215E-03
2 -193.4087484042 0.005885 0.784E-05
3 -193.4087582114 0.005903 0.141E-05
4 -193.4087601870 0.005931 0.239E-06
5 -193.4087606680 0.005964 0.367E-07
6 -193.4087607262 0.005975 0.288E-08
7 -193.4087607326 0.005982 0.544E-09
8 -193.4087607336 0.005985 0.591E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.826893 GB ] [ VIRT MEM : 13.897163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4825.470071 s ] [ CPU TIME: 340868.874420 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.600441 GB ] [ VIRT MEM : 10.966000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4825.725900 s ] [ CPU TIME: 340875.812094 s ] <<<<< ..
* Energy of state 1 -193.4087607335641
* S^2 of state 1 0.5984596427974215E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.620800 GB ] [ VIRT MEM : 11.001118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4861.974534 s ] [ CPU TIME: 341431.886526 s ] <<<<< ..
* Number of generators 2621380
.. >>>>> [ RES MEM : 5.620800 GB ] [ VIRT MEM : 11.001118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4861.980846 s ] [ CPU TIME: 341432.321606 s ] <<<<< ..
* Number of selectors 2621380
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4087607335641
.. >>>>> [ RES MEM : 5.885197 GB ] [ VIRT MEM : 11.265598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4863.716193 s ] [ CPU TIME: 341539.162513 s ] <<<<< ..
* Number of generators 2621380
.. >>>>> [ RES MEM : 5.885197 GB ] [ VIRT MEM : 11.265598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4863.722444 s ] [ CPU TIME: 341539.611665 s ] <<<<< ..
* Number of selectors 2621380
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3610805
* Number of fragmented tasks 38133
* Number of threads for PT2 72
* Memory (Gb) 23.65493124946952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5147495709 0.139E-02 0.5841322633 0.0206898439 300.8549
4 -193.5149599375 0.959E-03 0.5893784800 0.0205653529 346.7318
5 -193.5145883081 0.760E-03 0.5881413256 0.0204827120 387.5663
6 -193.5143036882 0.695E-03 0.5861273215 0.0204316430 435.7529
7 -193.5145735227 0.647E-03 0.5880693503 0.0204631930 474.7667
8 -193.5151004425 0.780E-03 0.5928741335 0.0204968837 527.6996
9 -193.5155590518 0.833E-03 0.5952375532 0.0205752492 592.0687
10 -193.5157322214 0.763E-03 0.5964492770 0.0205866524 597.5068
11 -193.5165730268 0.109E-02 0.6021094207 0.0207180401 629.9548
12 -193.5164812014 0.995E-03 0.6003952923 0.0207353580 674.9079
13 -193.5162496214 0.943E-03 0.5999147069 0.0206656592 710.8681
14 -193.5160939650 0.886E-03 0.5988029837 0.0206420089 768.3360
15 -193.5161956574 0.891E-03 0.5985070551 0.0206828750 800.1518
17 -193.5158571966 0.822E-03 0.5954046021 0.0206455263 835.4333
18 -193.5157750805 0.779E-03 0.5950686054 0.0206310752 838.5512
19 -193.5158405908 0.739E-03 0.5960741559 0.0206265355 905.3767
20 -193.5157597116 0.706E-03 0.5955749457 0.0206177455 931.4173
21 -193.5160440195 0.730E-03 0.5967445911 0.0206864735 955.1663
22 -193.5161052528 0.698E-03 0.5973249231 0.0206983158 991.1366
23 -193.5160450686 0.681E-03 0.5973961619 0.0206661523 1002.4185
24 -193.5161322918 0.658E-03 0.5980575037 0.0206808704 1026.2615
25 -193.5161076661 0.631E-03 0.5982085259 0.0206656651 1092.2736
27 -193.5161712271 0.586E-03 0.5990815593 0.0206630221 1133.9889
28 -193.5161818536 0.564E-03 0.5992542383 0.0206587179 1174.1379
29 -193.5162272350 0.546E-03 0.5992717715 0.0206728305 1211.1779
30 -193.5163362405 0.539E-03 0.6000269358 0.0206863069 1245.0048
31 -193.5163827962 0.523E-03 0.6004089191 0.0206935713 1254.8458
32 -193.5164366973 0.509E-03 0.6004561879 0.0207107754 1278.4357
33 -193.5163923751 0.496E-03 0.6006338467 0.0206854877 1349.9345
34 -193.5163906957 0.478E-03 0.6006271510 0.0206849731 1380.1158
36 -193.5163030385 0.457E-03 0.5997435976 0.0206767565 1412.4715
37 -193.5164011368 0.455E-03 0.6002785764 0.0206974303 1454.8828
38 -193.5163676519 0.444E-03 0.6002037058 0.0206896918 1458.7333
39 -193.5163926005 0.433E-03 0.6005099337 0.0206871056 1486.7982
40 -193.5164536816 0.427E-03 0.6010463512 0.0206933901 1501.2719
41 -193.5164144316 0.418E-03 0.6006674406 0.0206922309 1549.5578
42 -193.5163854000 0.409E-03 0.6004248950 0.0206886285 1588.9617
43 -193.5163899436 0.415E-03 0.6002793585 0.0206983999 1612.6858
44 -193.5163912010 0.406E-03 0.6003034028 0.0206973500 1616.5015
45 -193.5164240917 0.398E-03 0.6005123925 0.0207037065 1640.5577
46 -193.5164812036 0.393E-03 0.6007983556 0.0207163445 1694.5737
47 -193.5163578634 0.404E-03 0.5998355869 0.0207033217 1734.3198
50 -193.5164805800 0.391E-03 0.6004062110 0.0207327982 1765.6548
51 -193.5164364759 0.386E-03 0.6002475631 0.0207220065 1804.9158
52 -193.5164183820 0.378E-03 0.5999937605 0.0207217308 1835.3616
54 -193.5164419464 0.373E-03 0.6002826096 0.0207230727 1892.7024
55 -193.5164270104 0.367E-03 0.6003155498 0.0207144367 1941.0888
59 -193.5164359325 0.346E-03 0.6003934180 0.0207180517 1947.6428
60 -193.5164754774 0.342E-03 0.6005999043 0.0207254700 1963.0706
61 -193.5164466169 0.338E-03 0.6004597949 0.0207204777 1964.7549
62 -193.5163880950 0.337E-03 0.6001548856 0.0207079580 2008.1008
63 -193.5163234835 0.329E-03 0.5998876750 0.0206917585 2057.1440
64 -193.5163190569 0.324E-03 0.5998025392 0.0206946322 2065.2730
65 -193.5163221673 0.319E-03 0.5999133439 0.0206939907 2072.4827
69 -193.5162818147 0.310E-03 0.5996762734 0.0206863931 2107.1511
71 -193.5163382665 0.314E-03 0.6000315686 0.0206951562 2169.4430
72 -193.5163048756 0.311E-03 0.5998883002 0.0206871012 2191.0018
74 -193.5163255867 0.304E-03 0.5999205173 0.0206956833 2220.2107
76 -193.5163495762 0.308E-03 0.6002564445 0.0206955976 2244.0308
77 -193.5163474195 0.304E-03 0.6002514315 0.0206943789 2303.3398
80 -193.5163091482 0.297E-03 0.5999378165 0.0206914431 2379.5896
84 -193.5163301593 0.287E-03 0.6002304157 0.0206912437 2460.2218
87 -193.5163083118 0.286E-03 0.5999693353 0.0206912921 2468.4874
89 -193.5163456587 0.285E-03 0.6000014205 0.0207062690 2483.6548
90 -193.5163427858 0.282E-03 0.6000622636 0.0207042212 2490.4988
91 -193.5163100706 0.281E-03 0.5999075688 0.0206971782 2559.0663
92 -193.5163236973 0.278E-03 0.6001554060 0.0206955878 2565.5295
93 -193.5162952397 0.276E-03 0.5999395162 0.0206930300 2570.6807
96 -193.5163745681 0.284E-03 0.6002668206 0.0207090811 2591.7221
97 -193.5164088572 0.283E-03 0.6005279020 0.0207142773 2638.3277
98 -193.5164139954 0.280E-03 0.6005066318 0.0207163578 2643.5647
100 -193.5164612874 0.279E-03 0.6009395596 0.0207211011 2658.1918
103 -193.5164844391 0.275E-03 0.6011117908 0.0207257514 2689.7516
104 -193.5164897795 0.273E-03 0.6010840569 0.0207279109 2752.7948
105 -193.5165097547 0.266E-03 0.6012184257 0.0207313470 2787.0896
109 -193.5165058001 0.260E-03 0.6013008406 0.0207268749 2812.5518
111 -193.5164919818 0.255E-03 0.6012296049 0.0207232670 2868.8379
113 -193.5164450001 0.254E-03 0.6008901281 0.0207165160 2887.5257
115 -193.5164941086 0.257E-03 0.6012344102 0.0207238798 2897.2107
117 -193.5164529413 0.254E-03 0.6009490996 0.0207170505 2917.2698
118 -193.5164326457 0.253E-03 0.6008082757 0.0207141393 2925.0298
120 -193.5164817082 0.251E-03 0.6011938688 0.0207202030 3003.9316
124 -193.5165491159 0.240E-03 0.6017485289 0.0207281746 3073.2184
125 -193.5165506328 0.238E-03 0.6017830677 0.0207289469 3088.8878
126 -193.5165690071 0.237E-03 0.6018551208 0.0207340069 3109.9401
129 -193.5165599414 0.232E-03 0.6017687628 0.0207332152 3172.5994
131 -193.5165732200 0.230E-03 0.6018031730 0.0207366117 3218.6438
136 -193.5166486762 0.224E-03 0.6023111066 0.0207465086 3225.1200
137 -193.5166217226 0.224E-03 0.6021404577 0.0207418662 3259.1518
138 -193.5166359022 0.222E-03 0.6022324528 0.0207436636 3305.4789
143 -193.5167279196 0.219E-03 0.6027591793 0.0207616538 3349.9267
145 -193.5166797068 0.219E-03 0.6024875938 0.0207520789 3360.3568
147 -193.5166821069 0.214E-03 0.6023570831 0.0207578869 3419.6790
148 -193.5167054499 0.214E-03 0.6024855782 0.0207624949 3444.5764
152 -193.5166877582 0.210E-03 0.6022794813 0.0207630370 3446.9680
153 -193.5166955760 0.208E-03 0.6023253375 0.0207645428 3476.2528
154 -193.5166795734 0.208E-03 0.6022282848 0.0207616748 3530.5121
155 -193.5166707018 0.207E-03 0.6022121445 0.0207585987 3558.9087
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.249043 GB ] [ VIRT MEM : 12.005127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8433.811211 s ] [ CPU TIME: 595768.025484 s ] <<<<< ..
* Number of generators 2621380
.. >>>>> [ RES MEM : 7.249043 GB ] [ VIRT MEM : 12.005127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8433.817286 s ] [ CPU TIME: 595768.462150 s ] <<<<< ..
* Number of selectors 2621380
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8502945501507687
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40876073
# PT2 -0.10790997 0.00020658
# rPT2 -0.10571546 0.00020238
#
# E+PT2 -193.51667070 0.00020658
# E+rPT2 -193.51447620 0.00020238
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.984596427974215E-003
E = -193.408760733564
Variance = 0.602212144457890
PT norm = 0.144078446384563
PT2 = -0.107909968204901
rPT2 = -0.105715463324042
E+PT2 = -193.516670701769 +/- 2.065811401774727E-004
E+rPT2 = -193.514476196888 +/- 2.023800146655820E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.837398858774
Vee = 219.388956199769
Vecp = 0.000000000000000E+000
T = 193.149666049276
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1062 -193.60395445
-0.1083 -193.55334947
-0.1122 -193.57103848
-0.1314 -193.54643518
-0.1719 -193.54060591
-0.2245 -193.53968303
-0.2817 -193.53878068
=========== ===================
* Number of unique beta determinants 601337
* Number of unique alpha determinants 611531
.. >>>>> [ RES MEM : 7.250225 GB ] [ VIRT MEM : 13.087353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8634.538386 s ] [ CPU TIME: 609805.865624 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.759807065129280
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4087607341 0.005985 0.257E-03
2 -193.4098793242 0.006290 0.101E-04
3 -193.4098911720 0.006340 0.186E-05
4 -193.4098946938 0.006410 0.682E-06
5 -193.4098962006 0.006489 0.919E-07
6 -193.4098964279 0.006518 0.214E-07
7 -193.4098964881 0.006523 0.353E-08
8 -193.4098964962 0.006521 0.274E-09
9 -193.4098964968 0.006521 0.228E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.617847 GB ] [ VIRT MEM : 18.616467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10397.284428 s ] [ CPU TIME: 732566.513633 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.774311 GB ] [ VIRT MEM : 12.598873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10397.794095 s ] [ CPU TIME: 732573.653063 s ] <<<<< ..
* Energy of state 1 -193.4098964967985
* S^2 of state 1 0.6521296597675205E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.713081 GB ] [ VIRT MEM : 12.160137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10468.505024 s ] [ CPU TIME: 733541.485653 s ] <<<<< ..
* Number of generators 5242729
.. >>>>> [ RES MEM : 6.713081 GB ] [ VIRT MEM : 12.160137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10468.517179 s ] [ CPU TIME: 733542.358926 s ] <<<<< ..
* Number of selectors 5242729
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4098964967985
.. >>>>> [ RES MEM : 7.692097 GB ] [ VIRT MEM : 13.141926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10472.056004 s ] [ CPU TIME: 733723.159532 s ] <<<<< ..
* Number of generators 5242729
.. >>>>> [ RES MEM : 7.692097 GB ] [ VIRT MEM : 13.141926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10472.067674 s ] [ CPU TIME: 733723.171118 s ] <<<<< ..
* Number of selectors 5242729
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6899390
* Number of fragmented tasks 38457
* Number of threads for PT2 72
* Memory (Gb) 23.93087270792574
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5164791542 0.221E-02 0.5920423503 0.0205776523 585.9780
4 -193.5174236527 0.181E-02 0.5977727590 0.0207457547 745.0440
5 -193.5171644464 0.124E-02 0.5943045453 0.0207817267 852.1550
6 -193.5168873143 0.109E-02 0.5948097402 0.0206567269 953.5356
7 -193.5178172213 0.133E-02 0.6010157344 0.0207883076 1046.4590
8 -193.5179331106 0.115E-02 0.6033877491 0.0207599718 1233.2040
9 -193.5178587625 0.103E-02 0.6033009408 0.0207523248 1287.6920
10 -193.5184294777 0.109E-02 0.6072020530 0.0208488272 1332.2449
11 -193.5179806454 0.109E-02 0.6052834332 0.0207538896 1382.8938
12 -193.5181542762 0.100E-02 0.6063126881 0.0207654049 1504.9241
13 -193.5178442100 0.975E-03 0.6051265653 0.0206786890 1611.0880
14 -193.5181829417 0.962E-03 0.6067530887 0.0207476739 1682.9921
15 -193.5177631281 0.991E-03 0.6045980400 0.0206645614 1749.3106
16 -193.5178261134 0.928E-03 0.6048647768 0.0206795233 1802.5447
17 -193.5178113874 0.871E-03 0.6051916894 0.0206569650 1857.9551
18 -193.5174465199 0.900E-03 0.6028048818 0.0206031030 1938.0300
19 -193.5170697965 0.932E-03 0.5999133798 0.0205620687 2081.9958
20 -193.5169686579 0.890E-03 0.5993068208 0.0205476321 2146.2951
21 -193.5169129476 0.848E-03 0.5990937873 0.0205399528 2163.3622
22 -193.5167715036 0.859E-03 0.5983148053 0.0205090307 2287.7731
23 -193.5165876411 0.842E-03 0.5974067409 0.0204702787 2344.0125
24 -193.5165804380 0.805E-03 0.5976135095 0.0204634606 2463.0110
25 -193.5164434620 0.784E-03 0.5967820693 0.0204435248 2517.9661
26 -193.5164421138 0.753E-03 0.5971281408 0.0204324047 2564.6742
27 -193.5163965223 0.726E-03 0.5969209821 0.0204205589 2700.3181
28 -193.5165092027 0.709E-03 0.5975785633 0.0204460223 2736.2101
29 -193.5165626610 0.686E-03 0.5976338900 0.0204623180 2830.4971
30 -193.5164932450 0.666E-03 0.5970694794 0.0204558459 2925.1199
31 -193.5166116015 0.655E-03 0.5977176942 0.0204761437 3008.4317
32 -193.5166588752 0.636E-03 0.5980086374 0.0204847613 3087.3635
33 -193.5165392495 0.629E-03 0.5975309643 0.0204498142 3169.9340
34 -193.5164499393 0.616E-03 0.5971790318 0.0204290505 3259.4861
35 -193.5164179919 0.599E-03 0.5964155774 0.0204409489 3291.5440
36 -193.5164047331 0.582E-03 0.5962291073 0.0204433828 3366.6384
37 -193.5164483083 0.568E-03 0.5964767007 0.0204487626 3467.6640
39 -193.5164607569 0.539E-03 0.5966513686 0.0204461204 3519.8930
40 -193.5165345776 0.530E-03 0.5971676579 0.0204563992 3547.8707
41 -193.5165335270 0.517E-03 0.5971676131 0.0204569095 3670.8972
42 -193.5166102854 0.511E-03 0.5975370512 0.0204705006 3738.4411
43 -193.5166835188 0.500E-03 0.5974671805 0.0205026990 3839.9807
44 -193.5166382340 0.491E-03 0.5972799430 0.0204910907 3852.2485
45 -193.5165234425 0.494E-03 0.5965160214 0.0204723718 3976.6208
47 -193.5165571615 0.473E-03 0.5968203062 0.0204765249 4087.3565
48 -193.5165445056 0.464E-03 0.5967749200 0.0204732621 4091.7329
49 -193.5166043973 0.458E-03 0.5968580171 0.0204921054 4153.2981
50 -193.5165349855 0.454E-03 0.5965362432 0.0204772570 4236.8441
51 -193.5167030714 0.476E-03 0.5976655586 0.0205022906 4245.1612
52 -193.5166348262 0.449E-03 0.5973506685 0.0204839885 4309.1851
53 -193.5166327671 0.441E-03 0.5973493534 0.0204820516 4378.5962
54 -193.5167660282 0.453E-03 0.5981734047 0.0205037515 4506.0820
58 -193.5166534675 0.426E-03 0.5975010597 0.0204834156 4601.4280
59 -193.5165875246 0.424E-03 0.5970350228 0.0204738437 4626.3620
61 -193.5165419732 0.417E-03 0.5965487516 0.0204716258 4706.5000
62 -193.5165356421 0.410E-03 0.5965387638 0.0204694480 4760.5930
63 -193.5165574749 0.393E-03 0.5965169571 0.0204796683 4825.0891
64 -193.5165491327 0.387E-03 0.5963422161 0.0204829047 4848.2181
65 -193.5165162430 0.382E-03 0.5961804782 0.0204755974 4884.2420
68 -193.5165667745 0.369E-03 0.5964198336 0.0204840490 4955.5335
69 -193.5165909407 0.364E-03 0.5965202046 0.0204898245 5066.3500
70 -193.5165913664 0.359E-03 0.5965331093 0.0204911153 5084.9555
71 -193.5165936165 0.354E-03 0.5964294624 0.0204957246 5140.0485
73 -193.5165688527 0.345E-03 0.5962526868 0.0204933033 5198.2140
74 -193.5165447789 0.328E-03 0.5959798909 0.0204943825 5271.4687
76 -193.5165315936 0.321E-03 0.5958993287 0.0204932663 5291.4930
77 -193.5165323487 0.316E-03 0.5959537051 0.0204916798 5422.3781
78 -193.5165973190 0.319E-03 0.5963982612 0.0205021127 5469.9257
80 -193.5166353317 0.318E-03 0.5965725134 0.0205098479 5513.2590
81 -193.5166005671 0.316E-03 0.5962565411 0.0205070324 5546.7031
82 -193.5166284768 0.313E-03 0.5963247951 0.0205154493 5615.9406
83 -193.5166300523 0.309E-03 0.5963071243 0.0205159463 5621.7898
84 -193.5166274391 0.306E-03 0.5962715039 0.0205160772 5697.4919
86 -193.5166579533 0.300E-03 0.5963944228 0.0205247711 5789.1221
87 -193.5166598743 0.296E-03 0.5964159347 0.0205239657 5810.1451
89 -193.5166477510 0.302E-03 0.5965561084 0.0205140619 5888.9651
90 -193.5166766937 0.300E-03 0.5967290361 0.0205195788 5902.8690
91 -193.5166653231 0.297E-03 0.5966467844 0.0205169489 5975.8441
92 -193.5166404948 0.295E-03 0.5964556421 0.0205135285 6038.4961
93 -193.5166661063 0.292E-03 0.5966432424 0.0205168792 6068.4223
94 -193.5166481621 0.290E-03 0.5965398689 0.0205135670 6111.0370
95 -193.5166748841 0.288E-03 0.5967606708 0.0205161747 6143.4094
96 -193.5166929170 0.286E-03 0.5968477450 0.0205194714 6153.3120
97 -193.5166632901 0.284E-03 0.5966820224 0.0205136049 6272.1931
100 -193.5166253691 0.279E-03 0.5964592072 0.0205075623 6301.5294
101 -193.5166353028 0.277E-03 0.5965232972 0.0205082935 6327.4381
103 -193.5166253100 0.272E-03 0.5964746880 0.0205072899 6429.6618
104 -193.5166408545 0.270E-03 0.5966151599 0.0205085676 6482.1022
105 -193.5166341452 0.268E-03 0.5965618287 0.0205080655 6579.7010
109 -193.5166811992 0.254E-03 0.5969335506 0.0205124358 6596.9540
110 -193.5166480196 0.254E-03 0.5967725784 0.0205054988 6600.8201
111 -193.5166496742 0.251E-03 0.5968568450 0.0205043306 6678.1132
113 -193.5166634809 0.249E-03 0.5970705467 0.0205043219 6771.1003
114 -193.5166805387 0.247E-03 0.5971391687 0.0205080748 6818.8170
116 -193.5166564541 0.244E-03 0.5971449481 0.0205007344 6829.0030
117 -193.5166641184 0.242E-03 0.5972792771 0.0204994599 6847.4201
118 -193.5166515363 0.241E-03 0.5971953584 0.0204968928 6899.2380
120 -193.5166229084 0.237E-03 0.5968974866 0.0204956309 6966.3828
121 -193.5166587617 0.238E-03 0.5970968262 0.0205020553 6970.3346
122 -193.5166918441 0.238E-03 0.5973227089 0.0205075452 6999.7351
123 -193.5167061083 0.236E-03 0.5974133563 0.0205099436 7069.7761
124 -193.5167040692 0.235E-03 0.5973799445 0.0205095511 7201.2300
125 -193.5167126098 0.233E-03 0.5973540265 0.0205130731 7214.5121
126 -193.5167163484 0.231E-03 0.5973875644 0.0205130430 7309.4740
128 -193.5167402372 0.229E-03 0.5975267354 0.0205171187 7396.8990
131 -193.5168010559 0.227E-03 0.5978243813 0.0205295453 7486.0050
135 -193.5167643099 0.222E-03 0.5975115818 0.0205263601 7514.8276
136 -193.5167559360 0.220E-03 0.5974145867 0.0205258953 7572.1780
137 -193.5167540316 0.219E-03 0.5974490694 0.0205239266 7618.2645
138 -193.5167524721 0.217E-03 0.5974105469 0.0205244225 7636.9203
139 -193.5167425103 0.216E-03 0.5972646540 0.0205253392 7685.7720
140 -193.5167829211 0.218E-03 0.5974690134 0.0205334226 7687.6329
141 -193.5167980365 0.217E-03 0.5976472373 0.0205333887 7695.1300
142 -193.5168048948 0.216E-03 0.5976717849 0.0205358674 7725.7948
143 -193.5168130674 0.214E-03 0.5977496172 0.0205365853 7832.1802
146 -193.5168467197 0.210E-03 0.5979604413 0.0205416397 7891.2150
147 -193.5168466780 0.209E-03 0.5979355847 0.0205423229 7916.7424
148 -193.5168520325 0.208E-03 0.5979484091 0.0205433952 7955.8275
149 -193.5168482091 0.206E-03 0.5979022950 0.0205435258 7968.5119
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.505066 GB ] [ VIRT MEM : 14.114784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18461.697197 s ] [ CPU TIME: 1304010.945437 s ] <<<<< ..
* Number of generators 5242729
.. >>>>> [ RES MEM : 9.505066 GB ] [ VIRT MEM : 14.114784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18461.708421 s ] [ CPU TIME: 1304010.956574 s ] <<<<< ..
* Number of selectors 5242729
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8516877793802339
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40989650
# PT2 -0.10690961 0.00020595
# rPT2 -0.10475808 0.00020181
#
# E+PT2 -193.51680610 0.00020595
# E+rPT2 -193.51465458 0.00020181
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.521296597675205E-003
E = -193.409896496799
Variance = 0.597609074968840
PT norm = 0.143310989169832
PT2 = -0.106909607383678
rPT2 = -0.104758081750503
E+PT2 = -193.516806104182 +/- 2.059549970523725E-004
E+rPT2 = -193.514654578549 +/- 2.018102109449041E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.838619422951
Vee = 219.386363141067
Vecp = 0.000000000000000E+000
T = 193.152343908921
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1057 -193.53417336
-0.1062 -193.55473947
-0.1083 -193.55168744
-0.1122 -193.56802104
-0.1314 -193.54698045
-0.1719 -193.54104347
-0.2245 -193.54000136
=========== ===================
* Number of unique beta determinants 1083740
* Number of unique alpha determinants 1067488
.. >>>>> [ RES MEM : 10.001038 GB ] [ VIRT MEM : 16.558510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19065.395621 s ] [ CPU TIME: 1345997.665350 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.10791074112058
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4098964970 0.006521 0.250E-03
2 -193.4110220965 0.006925 0.646E-05
3 -193.4110296803 0.006921 0.103E-05
4 -193.4110310659 0.006919 0.129E-06
5 -193.4110314604 0.006925 0.350E-07
6 -193.4110315569 0.006930 0.101E-07
7 -193.4110315770 0.006935 0.172E-08
8 -193.4110315819 0.006937 0.296E-09
9 -193.4110315825 0.006938 0.207E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.654221 GB ] [ VIRT MEM : 28.556076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24418.573504 s ] [ CPU TIME: 1718736.290070 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.966888 GB ] [ VIRT MEM : 16.522858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24419.493061 s ] [ CPU TIME: 1718743.375484 s ] <<<<< ..
* Energy of state 1 -193.4110315824888
* S^2 of state 1 0.6937948948789720E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.803440 GB ] [ VIRT MEM : 13.429268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24562.604368 s ] [ CPU TIME: 1720656.783597 s ] <<<<< ..
* Number of generators 10485422
.. >>>>> [ RES MEM : 8.803440 GB ] [ VIRT MEM : 13.429268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24562.628294 s ] [ CPU TIME: 1720658.502387 s ] <<<<< ..
* Number of selectors 10485422
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4110315824888
.. >>>>> [ RES MEM : 9.857258 GB ] [ VIRT MEM : 14.483479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24569.564975 s ] [ CPU TIME: 1720998.038092 s ] <<<<< ..
* Number of generators 10485422
.. >>>>> [ RES MEM : 9.857258 GB ] [ VIRT MEM : 14.483479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24569.588168 s ] [ CPU TIME: 1720998.061172 s ] <<<<< ..
* Number of selectors 10485422
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 12443547
* Number of fragmented tasks 38653
* Number of threads for PT2 72
* Memory (Gb) 23.68639060087502
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5151538959 0.188E-02 0.5749483503 0.0201927826 1061.1618
4 -193.5157894704 0.144E-02 0.5828197761 0.0201781965 1262.7712
5 -193.5148203646 0.150E-02 0.5748228061 0.0201020541 1475.8475
6 -193.5149819192 0.117E-02 0.5764016431 0.0201033831 1790.8056
7 -193.5156673249 0.121E-02 0.5805672582 0.0202283542 1964.0435
8 -193.5152489402 0.113E-02 0.5783558273 0.0201465909 2141.2295
9 -193.5151803677 0.101E-02 0.5787545344 0.0201134092 2345.5855
10 -193.5149524112 0.926E-03 0.5774879910 0.0200638790 2420.9240
11 -193.5150734337 0.844E-03 0.5789005080 0.0200636345 2665.5702
12 -193.5150745988 0.769E-03 0.5790465097 0.0200520454 2804.1021
13 -193.5149644544 0.715E-03 0.5792927546 0.0200101216 2978.8115
14 -193.5145779936 0.677E-03 0.5777076110 0.0199129327 3151.8185
15 -193.5149918079 0.757E-03 0.5800485341 0.0199920861 3357.2934
16 -193.5150480029 0.710E-03 0.5805372702 0.0199962420 3383.4605
17 -193.5150061898 0.667E-03 0.5804397963 0.0199810090 3509.8785
18 -193.5150621665 0.631E-03 0.5811595259 0.0199867782 3643.5476
19 -193.5149746257 0.603E-03 0.5812731304 0.0199543371 3918.0751
20 -193.5148404748 0.588E-03 0.5799848239 0.0199550919 4068.3000
21 -193.5147383587 0.618E-03 0.5794773110 0.0199310733 4074.1598
22 -193.5149690978 0.633E-03 0.5804186144 0.0199874302 4268.2187
23 -193.5148297654 0.621E-03 0.5794032192 0.0199707739 4426.2386
24 -193.5150072700 0.621E-03 0.5808101302 0.0199890064 4522.3623
25 -193.5151513710 0.613E-03 0.5811596118 0.0200262359 4736.8523
26 -193.5150350850 0.600E-03 0.5804544402 0.0200050607 4818.3245
27 -193.5150411372 0.577E-03 0.5802469394 0.0200112353 4901.3005
28 -193.5151707101 0.571E-03 0.5810308068 0.0200373879 5131.9250
29 -193.5153987139 0.597E-03 0.5823735016 0.0200791653 5335.5246
30 -193.5154266988 0.577E-03 0.5824576080 0.0200884893 5535.1776
31 -193.5154671207 0.560E-03 0.5830163229 0.0200875417 5651.8455
32 -193.5153988317 0.546E-03 0.5828603083 0.0200697007 5802.2917
33 -193.5152181245 0.554E-03 0.5820417768 0.0200300757 5988.4515
34 -193.5153701766 0.559E-03 0.5829101359 0.0200574824 6084.9394
35 -193.5152914494 0.548E-03 0.5823463113 0.0200452068 6239.0115
36 -193.5153179918 0.533E-03 0.5826548020 0.0200435591 6328.2141
37 -193.5153065752 0.519E-03 0.5826397782 0.0200409415 6425.0452
38 -193.5154350881 0.521E-03 0.5837622579 0.0200561265 6499.3465
39 -193.5154972013 0.511E-03 0.5845536714 0.0200552052 6613.2066
40 -193.5155936294 0.508E-03 0.5850856007 0.0200739332 6693.1145
41 -193.5155924164 0.495E-03 0.5850322833 0.0200718963 6910.2215
42 -193.5157463053 0.507E-03 0.5859925131 0.0200988564 7058.6576
43 -193.5157534965 0.483E-03 0.5862882006 0.0200908684 7255.5254
44 -193.5157649204 0.472E-03 0.5863874472 0.0200911219 7288.7605
45 -193.5157657600 0.461E-03 0.5862253691 0.0200936665 7414.6870
47 -193.5158308195 0.444E-03 0.5870736373 0.0200948547 7667.9325
48 -193.5158445263 0.435E-03 0.5870051954 0.0201030077 7756.2375
49 -193.5158391315 0.426E-03 0.5867883613 0.0201087618 7763.7490
50 -193.5158515808 0.417E-03 0.5867384448 0.0201149815 7926.0304
51 -193.5159024532 0.412E-03 0.5869276062 0.0201288395 8068.3165
52 -193.5159261762 0.404E-03 0.5869373168 0.0201389267 8191.5352
53 -193.5159513423 0.397E-03 0.5870591010 0.0201452756 8262.7567
54 -193.5160734777 0.409E-03 0.5878291744 0.0201637641 8389.7042
55 -193.5160377171 0.403E-03 0.5875679627 0.0201573927 8427.8434
58 -193.5160153078 0.389E-03 0.5873721919 0.0201535605 8653.3280
59 -193.5160771198 0.388E-03 0.5876888350 0.0201653792 8670.9991
60 -193.5161483430 0.388E-03 0.5881135325 0.0201791197 8782.0565
61 -193.5160820143 0.387E-03 0.5876521635 0.0201705113 8793.1636
62 -193.5161112143 0.380E-03 0.5881820458 0.0201702691 8896.4655
63 -193.5161665022 0.378E-03 0.5885208978 0.0201785908 9018.0297
64 -193.5161908180 0.373E-03 0.5888753329 0.0201768491 9035.8007
65 -193.5161329121 0.371E-03 0.5884543415 0.0201686301 9126.2775
67 -193.5161081939 0.370E-03 0.5881620664 0.0201679270 9167.4626
68 -193.5160932214 0.364E-03 0.5879210778 0.0201708334 9253.7135
69 -193.5161090032 0.359E-03 0.5879667221 0.0201766399 9361.9308
70 -193.5161172698 0.354E-03 0.5878300392 0.0201837719 9378.6760
71 -193.5160703751 0.352E-03 0.5875264841 0.0201781940 9542.8147
72 -193.5161172157 0.351E-03 0.5878612882 0.0201853013 9558.1165
73 -193.5161647237 0.348E-03 0.5882714288 0.0201907731 9672.8895
74 -193.5161473060 0.344E-03 0.5881305277 0.0201887086 9793.0715
75 -193.5161183139 0.340E-03 0.5879242439 0.0201836902 9876.1425
76 -193.5161435193 0.337E-03 0.5880230092 0.0201908497 9955.7939
77 -193.5161423362 0.332E-03 0.5880480578 0.0201890140 10106.3055
78 -193.5161709681 0.329E-03 0.5881416259 0.0201941156 10229.6236
79 -193.5162009252 0.327E-03 0.5882021219 0.0202032844 10242.3669
80 -193.5161816193 0.323E-03 0.5880525696 0.0202015376 10309.2485
81 -193.5161475039 0.321E-03 0.5877428844 0.0201987034 10444.3155
82 -193.5162139511 0.324E-03 0.5882351705 0.0202082589 10502.0948
83 -193.5162888476 0.329E-03 0.5887310889 0.0202191533 10552.9498
84 -193.5162685161 0.325E-03 0.5885600965 0.0202176915 10685.7686
86 -193.5163058603 0.320E-03 0.5887581108 0.0202236730 10873.3452
87 -193.5163051282 0.316E-03 0.5887584007 0.0202232202 10925.0585
88 -193.5163239390 0.313E-03 0.5887928079 0.0202292536 11012.9316
89 -193.5163882115 0.314E-03 0.5892124823 0.0202396289 11056.6726
90 -193.5163856584 0.311E-03 0.5890868289 0.0202427808 11149.1602
91 -193.5164342241 0.311E-03 0.5892958419 0.0202533346 11252.1968
92 -193.5164822312 0.311E-03 0.5895032066 0.0202635434 11393.4085
94 -193.5165214165 0.306E-03 0.5896845166 0.0202705739 11477.2255
96 -193.5165625125 0.302E-03 0.5898507806 0.0202811233 11519.9040
97 -193.5165614544 0.299E-03 0.5898216676 0.0202809908 11653.9121
98 -193.5165267755 0.298E-03 0.5896394333 0.0202749746 11704.4627
100 -193.5164469557 0.298E-03 0.5891910786 0.0202592608 11760.4895
101 -193.5164106746 0.297E-03 0.5889509949 0.0202536773 11850.7524
103 -193.5164028422 0.291E-03 0.5889183270 0.0202513636 11987.2101
104 -193.5164344668 0.290E-03 0.5893703106 0.0202504190 12114.0767
105 -193.5164847324 0.277E-03 0.5896883605 0.0202570014 12236.0790
107 -193.5164616124 0.276E-03 0.5895018320 0.0202537206 12282.1482
109 -193.5165036974 0.273E-03 0.5898434023 0.0202589272 12339.1565
110 -193.5164911351 0.271E-03 0.5897453582 0.0202571804 12397.3765
111 -193.5164876090 0.268E-03 0.5897102750 0.0202567718 12540.5395
113 -193.5165455335 0.270E-03 0.5901298263 0.0202653970 12683.9885
114 -193.5165991440 0.273E-03 0.5903720862 0.0202768909 12755.0968
115 -193.5166325507 0.273E-03 0.5906428926 0.0202803705 12849.8306
117 -193.5165830646 0.271E-03 0.5902094076 0.0202747731 12873.5781
118 -193.5166074661 0.270E-03 0.5903907233 0.0202775987 12908.6527
120 -193.5165661869 0.268E-03 0.5900942353 0.0202715573 13042.7657
121 -193.5165437096 0.266E-03 0.5899713283 0.0202677001 13087.2889
122 -193.5166457751 0.258E-03 0.5905079567 0.0202901762 13124.4545
123 -193.5166537200 0.256E-03 0.5904693365 0.0202940181 13278.7116
124 -193.5166754856 0.255E-03 0.5906190125 0.0202967181 13393.2905
125 -193.5166697979 0.253E-03 0.5905573322 0.0202963309 13506.9182
126 -193.5166956409 0.252E-03 0.5906644236 0.0203022169 13694.3285
128 -193.5166807091 0.249E-03 0.5905326932 0.0203002559 13807.2826
129 -193.5166422071 0.250E-03 0.5902892685 0.0202938377 13881.7612
131 -193.5166163898 0.247E-03 0.5900927516 0.0202907972 13970.2087
132 -193.5166383797 0.247E-03 0.5903585219 0.0202920991 13997.3658
134 -193.5166454762 0.243E-03 0.5904589629 0.0202908184 14070.5925
135 -193.5166678208 0.245E-03 0.5906684494 0.0202919656 14174.0281
137 -193.5166544281 0.243E-03 0.5905923623 0.0202891702 14348.0841
138 -193.5166552542 0.241E-03 0.5906899738 0.0202863192 14410.8467
139 -193.5166722276 0.240E-03 0.5907311878 0.0202908428 14492.0762
142 -193.5166804315 0.235E-03 0.5905947241 0.0202971462 14561.5427
143 -193.5166911105 0.234E-03 0.5906184163 0.0203007319 14637.4913
144 -193.5166941568 0.232E-03 0.5906999664 0.0202997488 14691.8067
145 -193.5166538738 0.234E-03 0.5904662816 0.0202926561 14709.3313
146 -193.5167349977 0.229E-03 0.5911212353 0.0203002025 14757.7114
147 -193.5167017924 0.230E-03 0.5909613301 0.0202936070 14907.0647
148 -193.5167027771 0.228E-03 0.5909803833 0.0202932632 14934.3059
149 -193.5167170620 0.227E-03 0.5911201424 0.0202947579 15007.4445
150 -193.5167096781 0.226E-03 0.5910879290 0.0202932582 15059.0625
151 -193.5166862843 0.226E-03 0.5908898958 0.0202906100 15097.2285
152 -193.5166958234 0.224E-03 0.5909732907 0.0202919989 15307.3507
153 -193.5166870368 0.223E-03 0.5908355683 0.0202930501 15340.7816
154 -193.5166882424 0.222E-03 0.5909022221 0.0202911236 15415.2605
155 -193.5166985346 0.220E-03 0.5909089976 0.0202940830 15478.5286
156 -193.5166986618 0.219E-03 0.5909011251 0.0202943672 15558.6864
157 -193.5166779887 0.219E-03 0.5907804598 0.0202906178 15601.7719
158 -193.5167022321 0.221E-03 0.5909514929 0.0202931477 15603.3911
159 -193.5167148575 0.220E-03 0.5910755954 0.0202941839 15793.0420
160 -193.5166884136 0.220E-03 0.5908730243 0.0202904436 15830.7878
161 -193.5166720304 0.219E-03 0.5907398648 0.0202885912 15898.3937
163 -193.5166473919 0.217E-03 0.5905227254 0.0202865755 15973.8718
165 -193.5166641582 0.215E-03 0.5906394775 0.0202885541 16081.1575
167 -193.5166513145 0.213E-03 0.5905957800 0.0202847888 16094.1598
168 -193.5166541156 0.212E-03 0.5906226322 0.0202845838 16176.2705
169 -193.5166433034 0.211E-03 0.5905244256 0.0202830222 16238.6985
170 -193.5166347688 0.210E-03 0.5904422276 0.0202825580 16361.6294
171 -193.5166236825 0.209E-03 0.5903592894 0.0202806955 16401.3808
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.611172 GB ] [ VIRT MEM : 17.525658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41007.665734 s ] [ CPU TIME: 2890521.177975 s ] <<<<< ..
* Number of generators 10485422
.. >>>>> [ RES MEM : 12.611172 GB ] [ VIRT MEM : 17.525658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41007.688255 s ] [ CPU TIME: 2890521.199932 s ] <<<<< ..
* Number of selectors 10485422
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41103158
# PT2 -0.10559210 0.00020878
# rPT2 -0.10349319 0.00020463
#
# E+PT2 -193.51662368 0.00020878
# E+rPT2 -193.51452477 0.00020463
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.937948948789720E-003
E = -193.411031582489
Variance = 0.590359289430095
PT norm = 0.142410306902963
PT2 = -0.105592100026674
rPT2 = -0.103493186229173
E+PT2 = -193.516623682515 +/- 2.087820624581432E-004
E+rPT2 = -193.514524768718 +/- 2.046319835085496E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.839129278459
Vee = 219.383460366734
Vecp = 0.000000000000000E+000
T = 193.154621453071
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1048 -193.50390379
-0.1057 -193.51615955
-0.1062 -193.52954999
-0.1083 -193.54038871
-0.1122 -193.56064728
-0.1314 -193.54658609
-0.1719 -193.54108959
=========== ===================
Wall time: 11:23:52
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