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Ec/pyrrole/cc-pvdz/pyrrole.nofci.out
Mickaël Véril f8b215b84d Update outputs
2020-11-16 13:46:57 +01:00

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Date: 13/11/2020 03:15:58
===============
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 : pyrrole
Task server running : tcp://172.28.0.57:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001046 s ] [ CPU TIME: 0.149546 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011861 s ] [ CPU TIME: 0.803466 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044416 s ] [ CPU TIME: 2.786031 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046855 s ] [ CPU TIME: 2.934892 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051653 s ] [ CPU TIME: 3.220865 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055771 s ] [ CPU TIME: 3.488370 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061174 s ] [ CPU TIME: 3.812708 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065237 s ] [ CPU TIME: 4.065565 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011658 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068963 s ] [ CPU TIME: 4.314684 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011658 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070257 s ] [ CPU TIME: 4.404431 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013126 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175090 s ] [ CPU TIME: 10.286837 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179397 s ] [ CPU TIME: 10.571721 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182846 s ] [ CPU TIME: 10.799497 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197264 s ] [ CPU TIME: 11.750681 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 252.412098000000 s
wall time : 4.07984614372253 s ( x 61.8680433301081 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.099380 GB ] [ VIRT MEM : 5.154255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.172472 s ] [ CPU TIME: 257.216369 s ] <<<<< ..
Buffers : 29.57607 MB / core
3.000000 % in 3.93226313591003 s 116.896652221680 MB
Molecular integrals provided:
Size of MO map 116.385139465332 MB
Number of MO integrals: 6048433
cpu time : 314.408047000000 s
wall time : 4.89036703109741 s ( x 64.2912985877557 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.760860 GB ] [ VIRT MEM : 5.883217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.051811 s ] [ CPU TIME: 572.011488 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.760860 GB ] [ VIRT MEM : 5.883217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.053550 s ] [ CPU TIME: 572.135732 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.761696 GB ] [ VIRT MEM : 5.887127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.087195 s ] [ CPU TIME: 574.520447 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.761696 GB ] [ VIRT MEM : 5.887127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.087931 s ] [ CPU TIME: 574.573035 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.764709 GB ] [ VIRT MEM : 5.887127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.103602 s ] [ CPU TIME: 575.687498 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.764782 GB ] [ VIRT MEM : 5.887127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.160053 s ] [ CPU TIME: 579.662039 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.764782 GB ] [ VIRT MEM : 5.887127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.160843 s ] [ CPU TIME: 579.718408 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.765259 GB ] [ VIRT MEM : 5.890114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.161995 s ] [ CPU TIME: 579.794619 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.776184 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.164422 s ] [ CPU TIME: 579.963121 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.776184 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.165201 s ] [ CPU TIME: 580.018849 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.776184 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.209742 s ] [ CPU TIME: 583.174167 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.776184 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.210509 s ] [ CPU TIME: 583.228885 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.486664 GB ] [ VIRT MEM : 7.801369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.627585 s ] [ CPU TIME: 610.245946 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.486664 GB ] [ VIRT MEM : 7.801369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.637949 s ] [ CPU TIME: 610.474400 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.489082 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.675988 s ] [ CPU TIME: 611.409519 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.489082 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.676840 s ] [ CPU TIME: 611.469809 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.489300 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.681923 s ] [ CPU TIME: 611.796477 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.489300 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.694794 s ] [ CPU TIME: 612.695538 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.489487 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.700617 s ] [ CPU TIME: 613.107025 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.489487 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.701396 s ] [ CPU TIME: 613.161981 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.489487 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.702485 s ] [ CPU TIME: 613.238495 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.489487 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.703306 s ] [ CPU TIME: 613.296358 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.489487 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.703655 s ] [ CPU TIME: 613.321375 s ] <<<<< ..
* Nuclear repulsion energy 161.2755759497845
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.489487 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.704937 s ] [ CPU TIME: 613.411058 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.494766 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.711271 s ] [ CPU TIME: 613.859165 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.494766 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.712066 s ] [ CPU TIME: 613.915336 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.494766 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.713092 s ] [ CPU TIME: 613.987573 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.495831 GB ] [ VIRT MEM : 7.867588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.736871 s ] [ CPU TIME: 615.647197 s ] <<<<< ..
* Energy of state 1 -208.8272331246864
* 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 : 1.496674 GB ] [ VIRT MEM : 7.870842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.815996 s ] [ CPU TIME: 621.201066 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.496674 GB ] [ VIRT MEM : 7.870842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.816861 s ] [ CPU TIME: 621.262199 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.496887 GB ] [ VIRT MEM : 7.873829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.818413 s ] [ CPU TIME: 621.371739 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.496887 GB ] [ VIRT MEM : 7.873829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.818840 s ] [ CPU TIME: 621.401644 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.496887 GB ] [ VIRT MEM : 7.873829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.819221 s ] [ CPU TIME: 621.429096 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8272331246864
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 90
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.499367 GB ] [ VIRT MEM : 7.884556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.848352 s ] [ CPU TIME: 622.865465 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.499603 GB ] [ VIRT MEM : 7.884556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.353696 s ] [ CPU TIME: 636.224030 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.500019 GB ] [ VIRT MEM : 7.884556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.360259 s ] [ CPU TIME: 636.668862 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.500057 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.400544 s ] [ CPU TIME: 639.444386 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2169205033943094E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82723312
# PT2 -0.93294062 0.00000000
# rPT2 -0.63828276 0.00000000
#
# E+PT2 -209.76017374 0.00000000
# E+rPT2 -209.46551589 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.827233124686
Variance = 2.29436806574131
PT norm = 0.679442094793762
PT2 = -0.932940615628264
rPT2 = -0.638282764424691
E+PT2 = -209.760173740315 +/- 0.000000000000000E+000
E+rPT2 = -209.465515889111 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.500057 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.402690 s ] [ CPU TIME: 639.594070 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 = 161.275575949785
Ven = -810.054701593793
Vee = 231.182658684506
Vecp = 0.000000000000000E+000
T = 208.769233834816
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.500095 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.457500 s ] [ CPU TIME: 643.396216 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.500095 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.460833 s ] [ CPU TIME: 643.621458 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.500095 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.464201 s ] [ CPU TIME: 643.848035 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.500736 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.503286 s ] [ CPU TIME: 646.561287 s ] <<<<< ..
* Energy of state 1 -208.8515864648965
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.500908 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.576636 s ] [ CPU TIME: 651.717636 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.500908 GB ] [ VIRT MEM : 7.884560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.577015 s ] [ CPU TIME: 651.744744 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8515864648965
.. >>>>> [ RES MEM : 1.504429 GB ] [ VIRT MEM : 7.887547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.584046 s ] [ CPU TIME: 652.242601 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.504429 GB ] [ VIRT MEM : 7.887547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.584433 s ] [ CPU TIME: 652.270353 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) 0.4932375065982342E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -209.7273030261 0.00 2.2512772084 0.3974833548 0.3135
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.507271 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.919906 s ] [ CPU TIME: 667.505371 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.507271 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.920286 s ] [ CPU TIME: 667.532000 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 0.3536240089477646E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85158646
# PT2 -0.87571656 0.00000000
# rPT2 -0.62663828 0.00000000
#
# E+PT2 -209.72730303 0.00000000
# E+rPT2 -209.47822474 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.851586464896
Variance = 2.25127720839497
PT norm = 0.630462809993236
PT2 = -0.875716561232014
rPT2 = -0.626638276752149
E+PT2 = -209.727303026128 +/- 0.000000000000000E+000
E+rPT2 = -209.478224741649 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.122146668939
Vee = 231.178201794520
Vecp = 0.000000000000000E+000
T = 208.816782459738
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6383 -210.16214092
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.507290 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.963058 s ] [ CPU TIME: 670.430158 s ] <<<<< ..
* Energy of state 1 -208.8661573745186
* S^2 of state 1 0.2852431740288084E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.507458 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.045052 s ] [ CPU TIME: 676.118930 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.507458 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.045429 s ] [ CPU TIME: 676.146300 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8661573745186
.. >>>>> [ RES MEM : 1.507458 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.050724 s ] [ CPU TIME: 676.520547 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.507458 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.051109 s ] [ CPU TIME: 676.547960 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) 0.4986527189612388E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -209.7069908827 0.00 2.2203459985 0.3609731782 0.3189
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.507473 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.387146 s ] [ CPU TIME: 692.060482 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.507473 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.387530 s ] [ CPU TIME: 692.087947 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 0.5728553891165401E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.86615737
# PT2 -0.84083351 0.00000000
# rPT2 -0.61781784 0.00000000
#
# E+PT2 -209.70699088 0.00000000
# E+rPT2 -209.48397521 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.852431740288084E-003
E = -208.866157374519
Variance = 2.22034599852496
PT norm = 0.600810434533568
PT2 = -0.840833508146810
rPT2 = -0.617817839166708
E+PT2 = -209.706990882665 +/- 0.000000000000000E+000
E+rPT2 = -209.483975213685 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.156711986809
Vee = 231.170945258778
Vecp = 0.000000000000000E+000
T = 208.844033403728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6266 -209.88676070
-0.6383 -210.04816392
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.507515 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.447886 s ] [ CPU TIME: 696.278406 s ] <<<<< ..
* Energy of state 1 -208.8812338817133
* S^2 of state 1 0.1082972919688980E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.507610 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545688 s ] [ CPU TIME: 703.193626 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.507610 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.546079 s ] [ CPU TIME: 703.221916 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8812338817133
.. >>>>> [ RES MEM : 1.507610 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.550599 s ] [ CPU TIME: 703.546017 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.507610 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.550999 s ] [ CPU TIME: 703.574864 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) 0.5094831436872482E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -209.6889608260 0.00 2.1848427429 0.3337400571 0.3466
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.507809 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.914664 s ] [ CPU TIME: 720.915790 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.507809 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.915004 s ] [ CPU TIME: 720.938895 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 0.7994046916879309E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.88123388
# PT2 -0.80772694 0.00000000
# rPT2 -0.60561047 0.00000000
#
# E+PT2 -209.68896083 0.00000000
# E+rPT2 -209.48684435 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.082972919688980E-002
E = -208.881233881713
Variance = 2.18484274294755
PT norm = 0.577702394947779
PT2 = -0.807726944308197
rPT2 = -0.605610471089298
E+PT2 = -209.688960826021 +/- 0.000000000000000E+000
E+rPT2 = -209.486844352803 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.182592660774
Vee = 231.156136684953
Vecp = 0.000000000000000E+000
T = 208.869646144323
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6178 -209.62918304
-0.6266 -209.72913943
-0.6383 -209.88314236
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.508698 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.965243 s ] [ CPU TIME: 724.311783 s ] <<<<< ..
* Energy of state 1 -208.8996122478223
* S^2 of state 1 0.1999816257447753E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.508770 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.066438 s ] [ CPU TIME: 731.347289 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.508770 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.066828 s ] [ CPU TIME: 731.374724 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8996122478223
.. >>>>> [ RES MEM : 1.508770 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.071517 s ] [ CPU TIME: 731.706564 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.508770 GB ] [ VIRT MEM : 7.889816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.071912 s ] [ CPU TIME: 731.734689 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) 0.5311439931392670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
38 -209.6716088770 0.00 2.1382965221 0.3093435550 0.4684
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.509087 GB ] [ VIRT MEM : 7.889957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.559330 s ] [ CPU TIME: 758.242753 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.509087 GB ] [ VIRT MEM : 7.889957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.559662 s ] [ CPU TIME: 758.263052 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 0.1074737923897623
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.89961225
# PT2 -0.77199663 0.00000000
# rPT2 -0.58960586 0.00000000
#
# E+PT2 -209.67160888 0.00000000
# E+rPT2 -209.48921811 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.999816257447753E-002
E = -208.899612247822
Variance = 2.13829652211942
PT norm = 0.556186618827859
PT2 = -0.771996629158600
rPT2 = -0.589605857249832
E+PT2 = -209.671608876981 +/- 0.000000000000000E+000
E+rPT2 = -209.489218105072 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.200967948062
Vee = 231.133278144893
Vecp = 0.000000000000000E+000
T = 208.892501605563
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6056 -209.57666653
-0.6178 -209.59784274
-0.6266 -209.65418404
-0.6383 -209.76200098
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.510033 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.604483 s ] [ CPU TIME: 761.215563 s ] <<<<< ..
* Energy of state 1 -208.9232398390672
* S^2 of state 1 0.1549947275492838E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 35
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.510201 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.690173 s ] [ CPU TIME: 767.153438 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.510201 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.690556 s ] [ CPU TIME: 767.181147 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9232398390672
.. >>>>> [ RES MEM : 1.510201 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.695400 s ] [ CPU TIME: 767.523850 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.510201 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.695788 s ] [ CPU TIME: 767.551260 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) 0.5744656920433045E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -209.6517279097 0.00 2.0752170384 0.2821678447 0.7295
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.511112 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.443363 s ] [ CPU TIME: 814.353863 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.511112 GB ] [ VIRT MEM : 7.901840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.443742 s ] [ CPU TIME: 814.379683 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 0.1427670120583165
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.92323984
# PT2 -0.72848807 0.00000000
# rPT2 -0.56816904 0.00000000
#
# E+PT2 -209.65172791 0.00000000
# E+rPT2 -209.49140888 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.549947275492838E-002
E = -208.923239839067
Variance = 2.07521703844726
PT norm = 0.531194733330425
PT2 = -0.728488070627765
rPT2 = -0.568169037797075
E+PT2 = -209.651727909695 +/- 0.000000000000000E+000
E+rPT2 = -209.491408876864 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.204110371690
Vee = 231.092926641844
Vecp = 0.000000000000000E+000
T = 208.912367940994
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5896 -209.54947387
-0.6056 -209.56017857
-0.6178 -209.57486744
-0.6266 -209.60904081
-0.6383 -209.67980116
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.511429 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.491914 s ] [ CPU TIME: 817.633156 s ] <<<<< ..
* Energy of state 1 -208.9507075345668
* S^2 of state 1 0.1978545565630494E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 59
* Number of unique alpha determinants 60
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.511486 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.550047 s ] [ CPU TIME: 821.585407 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.511486 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.550427 s ] [ CPU TIME: 821.612715 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9507075345668
.. >>>>> [ RES MEM : 1.511486 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.555199 s ] [ CPU TIME: 821.950045 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.511486 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.555573 s ] [ CPU TIME: 821.976872 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) 0.6611090898513794E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
140 -209.6259782981 0.504E-02 1.9813372573 0.2532837270 1.0859
154 -209.6329887366 0.00 2.0020067276 0.2553711269 1.1447
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.511837 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.718288 s ] [ CPU TIME: 898.584604 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.511837 GB ] [ VIRT MEM : 7.901909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.718668 s ] [ CPU TIME: 898.611371 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 0.1834375815616414
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.95070753
# PT2 -0.68228120 0.00000000
# rPT2 -0.54348964 0.00000000
#
# E+PT2 -209.63298874 0.00000000
# E+rPT2 -209.49419717 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.978545565630494E-002
E = -208.950707534567
Variance = 2.00200672761011
PT norm = 0.505342583668566
PT2 = -0.682281202016716
rPT2 = -0.543489640165995
E+PT2 = -209.632988736584 +/- 0.000000000000000E+000
E+rPT2 = -209.494197174733 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.206579709907
Vee = 231.047258002010
Vecp = 0.000000000000000E+000
T = 208.933038223546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5682 -209.55560106
-0.5896 -209.55290655
-0.6056 -209.55734430
-0.6178 -209.56612327
-0.6266 -209.58759289
-0.6383 -209.63420978
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.519306 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.912970 s ] [ CPU TIME: 918.525893 s ] <<<<< ..
* Energy of state 1 -208.9840127879255
* S^2 of state 1 0.2991485325462605E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 118
* Number of unique alpha determinants 117
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.519451 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.021118 s ] [ CPU TIME: 926.032255 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.519451 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.021503 s ] [ CPU TIME: 926.060423 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9840127879255
.. >>>>> [ RES MEM : 1.519451 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.026001 s ] [ CPU TIME: 926.382912 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.519451 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.026378 s ] [ CPU TIME: 926.410273 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) 0.8343958854675293E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
139 -209.6055755765 0.476E-02 1.8863067926 0.2246074834 1.0312
313 -209.6146707789 0.00 1.9152279297 0.2272794799 1.8117
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.519505 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.860415 s ] [ CPU TIME: 1051.401910 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.519505 GB ] [ VIRT MEM : 7.905979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.860808 s ] [ CPU TIME: 1051.426803 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 0.2321922619069632
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.98401279
# PT2 -0.63065799 0.00000000
# rPT2 -0.51386665 0.00000000
#
# E+PT2 -209.61467078 0.00000000
# E+rPT2 -209.49787943 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.991485325462605E-002
E = -208.984012787926
Variance = 1.91522792969550
PT norm = 0.476738376833846
PT2 = -0.630657990986938
rPT2 = -0.513866646751561
E+PT2 = -209.614670778912 +/- 0.000000000000000E+000
E+rPT2 = -209.497879434677 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.207307927560
Vee = 230.992541202081
Vecp = 0.000000000000000E+000
T = 208.955177987769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5435 -209.56175517
-0.5682 -209.55915195
-0.5896 -209.55662954
-0.6056 -209.55827299
-0.6178 -209.56337165
-0.6266 -209.57711672
-0.6383 -209.60820726
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.529415 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.422333 s ] [ CPU TIME: 1079.747530 s ] <<<<< ..
* Energy of state 1 -209.0266184893470
* S^2 of state 1 0.3825896456718721E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 190
* Number of unique alpha determinants 190
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.529415 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.508958 s ] [ CPU TIME: 1085.432641 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.529415 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.509343 s ] [ CPU TIME: 1085.460488 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0266184893470
.. >>>>> [ RES MEM : 1.529415 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.514035 s ] [ CPU TIME: 1085.792149 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.529415 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.514434 s ] [ CPU TIME: 1085.820673 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) 0.1180969476699829E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.4792100138 0.117 1.6559934309 0.1441105095 1.1709
353 -209.5947177401 0.519E-02 1.8049127194 0.1952539856 2.1716
591 -209.5973548187 0.423E-02 1.8187573573 0.1956996173 3.1723
625 -209.5945265069 0.00 1.8011591807 0.1954300529 3.3128
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.529705 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.844184 s ] [ CPU TIME: 1317.063805 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.529705 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.844566 s ] [ CPU TIME: 1317.090630 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 0.2941802397492492
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.02661849
# PT2 -0.56790802 0.00000000
# rPT2 -0.47506587 0.00000000
#
# E+PT2 -209.59452651 0.00000000
# E+rPT2 -209.50168436 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.825896456718721E-002
E = -209.026618489347
Variance = 1.80115918072260
PT norm = 0.442074714216585
PT2 = -0.567908017527236
rPT2 = -0.475065869496878
E+PT2 = -209.594526506874 +/- 0.000000000000000E+000
E+rPT2 = -209.501684358844 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.197829526261
Vee = 230.917788775332
Vecp = 0.000000000000000E+000
T = 208.977846311798
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5139 -209.54827079
-0.5435 -209.55352226
-0.5682 -209.55470882
-0.5896 -209.55440163
-0.6056 -209.55575217
-0.6178 -209.55920104
-0.6266 -209.56829635
=========== ===================
* Number of unique alpha determinants 319
* Number of unique beta determinants 319
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.529915 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.910607 s ] [ CPU TIME: 1321.721893 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.529915 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.911534 s ] [ CPU TIME: 1321.788558 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.529915 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.912668 s ] [ CPU TIME: 1321.869609 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.529915 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.913413 s ] [ CPU TIME: 1321.922771 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.529915 GB ] [ VIRT MEM : 8.039803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.913763 s ] [ CPU TIME: 1321.948138 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) 0.2764493227005005E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.0266387022 0.038377 0.233E-01
2 -209.0765624886 0.043307 0.183E-02
3 -209.0772669753 0.041560 0.802E-04
4 -209.0773428507 0.042014 0.104E-05
5 -209.0773446430 0.042027 0.171E-07
6 -209.0773446750 0.042026 0.255E-09
7 -209.0773446755 0.042026 0.406E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.531258 GB ] [ VIRT MEM : 8.039864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.938472 s ] [ CPU TIME: 1323.717272 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.531258 GB ] [ VIRT MEM : 8.039864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.938890 s ] [ CPU TIME: 1323.747128 s ] <<<<< ..
* Energy of state 1 -209.0773446754641
* S^2 of state 1 0.4202597436749416E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.531502 GB ] [ VIRT MEM : 8.039864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.031020 s ] [ CPU TIME: 1329.364538 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.531502 GB ] [ VIRT MEM : 8.039864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.031403 s ] [ CPU TIME: 1329.392148 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0773446754641
.. >>>>> [ RES MEM : 1.531502 GB ] [ VIRT MEM : 8.039864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.041415 s ] [ CPU TIME: 1330.098373 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.531502 GB ] [ VIRT MEM : 8.039864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.041803 s ] [ CPU TIME: 1330.125618 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1874301433563232E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5767056170 0.358E-03 1.6731284926 0.1617984028 1.9014
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.529316 GB ] [ VIRT MEM : 8.036800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.326827 s ] [ CPU TIME: 1487.384116 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.529316 GB ] [ VIRT MEM : 8.036800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.327213 s ] [ CPU TIME: 1487.409963 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3667202090730221
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.07734468
# PT2 -0.49899505 0.00057289
# rPT2 -0.42952547 0.00049313
#
# E+PT2 -209.57633972 0.00057289
# E+rPT2 -209.50687015 0.00049313
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.202597436749416E-002
E = -209.077344675464
Variance = 1.67095785226363
PT norm = 0.402163699429967
PT2 = -0.498995048924712
rPT2 = -0.429525471419125
E+PT2 = -209.576339724389 +/- 5.728891161301364E-004
E+rPT2 = -209.506870146883 +/- 4.931320825866735E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.194804448271
Vee = 230.837422857470
Vecp = 0.000000000000000E+000
T = 209.004460965552
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4751 -209.55578118
-0.5139 -209.55264557
-0.5435 -209.55396585
-0.5682 -209.55450836
-0.5896 -209.55436685
-0.6056 -209.55519079
-0.6178 -209.55741939
=========== ===================
* Number of unique alpha determinants 545
* Number of unique beta determinants 546
.. >>>>> [ RES MEM : 1.529518 GB ] [ VIRT MEM : 8.036800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.414432 s ] [ CPU TIME: 1493.375977 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) 0.5132626742124557E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.0774395231 0.041896 0.241E-01
2 -209.1346837502 0.041901 0.184E-02
3 -209.1354531876 0.040144 0.599E-04
4 -209.1355275151 0.040483 0.828E-06
5 -209.1355290993 0.040490 0.171E-07
6 -209.1355291325 0.040487 0.303E-09
7 -209.1355291331 0.040487 0.531E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.531715 GB ] [ VIRT MEM : 8.039112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.451218 s ] [ CPU TIME: 1495.944456 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.531715 GB ] [ VIRT MEM : 8.039112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.451609 s ] [ CPU TIME: 1495.972112 s ] <<<<< ..
* Energy of state 1 -209.1355291331319
* S^2 of state 1 0.4048717595777684E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.531143 GB ] [ VIRT MEM : 8.037956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.577514 s ] [ CPU TIME: 1503.089364 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.531143 GB ] [ VIRT MEM : 8.037956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.577914 s ] [ CPU TIME: 1503.117859 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 81
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1355291331319
.. >>>>> [ RES MEM : 1.531143 GB ] [ VIRT MEM : 8.037956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.586252 s ] [ CPU TIME: 1503.706691 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.531143 GB ] [ VIRT MEM : 8.037956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.586632 s ] [ CPU TIME: 1503.734097 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 81
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3260649442672729E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5634750975 0.695E-03 1.5264735481 0.1297999325 3.3506
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.532196 GB ] [ VIRT MEM : 8.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.424212 s ] [ CPU TIME: 1764.457584 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.532196 GB ] [ VIRT MEM : 8.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.424594 s ] [ CPU TIME: 1764.483897 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 81
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4475525557556460
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.13552913
# PT2 -0.42804718 0.00020054
# rPT2 -0.37884735 0.00017749
#
# E+PT2 -209.56357632 0.00020054
# E+rPT2 -209.51437648 0.00017749
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.048717595777684E-002
E = -209.135529133132
Variance = 1.52580863097981
PT norm = 0.360370902800256
PT2 = -0.428047184278372
rPT2 = -0.378847345052352
E+PT2 = -209.563576317410 +/- 2.005372173090829E-004
E+rPT2 = -209.514376478184 +/- 1.774874246394412E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.202293312467
Vee = 230.754569634867
Vecp = 0.000000000000000E+000
T = 209.036618594683
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4295 -209.57049050
-0.4751 -209.56420605
-0.5139 -209.56001718
-0.5435 -209.55913025
-0.5682 -209.55856905
-0.5896 -209.55791404
-0.6056 -209.55804364
=========== ===================
* Number of unique alpha determinants 966
* Number of unique beta determinants 966
.. >>>>> [ RES MEM : 1.532463 GB ] [ VIRT MEM : 8.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.497590 s ] [ CPU TIME: 1769.417985 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) 0.9768452495336533E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.1356506992 0.040514 0.241E-01
2 -209.1973220116 0.040021 0.176E-02
3 -209.1982216038 0.038242 0.766E-04
4 -209.1983194033 0.038428 0.131E-05
5 -209.1983221333 0.038383 0.388E-07
6 -209.1983222119 0.038371 0.824E-09
7 -209.1983222138 0.038371 0.181E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.538479 GB ] [ VIRT MEM : 8.042576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.560682 s ] [ CPU TIME: 1773.867117 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.537273 GB ] [ VIRT MEM : 8.040276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.561274 s ] [ CPU TIME: 1773.909358 s ] <<<<< ..
* Energy of state 1 -209.1983222138144
* S^2 of state 1 0.3837137080184656E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.534458 GB ] [ VIRT MEM : 8.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.733994 s ] [ CPU TIME: 1782.238888 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.534458 GB ] [ VIRT MEM : 8.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.734389 s ] [ CPU TIME: 1782.267358 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1983222138144
.. >>>>> [ RES MEM : 1.535465 GB ] [ VIRT MEM : 8.038700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.741849 s ] [ CPU TIME: 1782.794121 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.535465 GB ] [ VIRT MEM : 8.038700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.742241 s ] [ CPU TIME: 1782.822962 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6033288836479187E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5547996241 0.118E-02 1.3634261725 0.1003943542 6.2063
14 -209.5551039971 0.265E-03 1.3640896041 0.1004887160 7.2627
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.576588 GB ] [ VIRT MEM : 8.077946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.443266 s ] [ CPU TIME: 2322.968430 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.576588 GB ] [ VIRT MEM : 8.077946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.443660 s ] [ CPU TIME: 2322.997050 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5327384081219162
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.19832221
# PT2 -0.35686190 0.00020652
# rPT2 -0.32426820 0.00018766
#
# E+PT2 -209.55518411 0.00020652
# E+rPT2 -209.52259041 0.00018766
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.837137080184656E-002
E = -209.198322213814
Variance = 1.36426844154875
PT norm = 0.317040434195689
PT2 = -0.356861899521683
rPT2 = -0.324268199214554
E+PT2 = -209.555184113336 +/- 2.065230114636864E-004
E+rPT2 = -209.522590413029 +/- 1.876603949972173E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.204493183638
Vee = 230.664673449080
Vecp = 0.000000000000000E+000
T = 209.065921570959
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3788 -209.57139143
-0.4295 -209.57100486
-0.4751 -209.56761534
-0.5139 -209.56443002
-0.5435 -209.56312480
-0.5682 -209.56222590
-0.5896 -209.56139046
=========== ===================
* Number of unique alpha determinants 1710
* Number of unique beta determinants 1707
.. >>>>> [ RES MEM : 1.575459 GB ] [ VIRT MEM : 8.076065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.526488 s ] [ CPU TIME: 2328.811474 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) 0.1875650510191917E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.1983692364 0.038359 0.221E-01
2 -209.2608564149 0.030768 0.143E-02
3 -209.2617213648 0.029460 0.794E-04
4 -209.2618278554 0.029552 0.151E-05
5 -209.2618308924 0.029526 0.587E-07
6 -209.2618310051 0.029516 0.169E-08
7 -209.2618310087 0.029516 0.471E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.585999 GB ] [ VIRT MEM : 8.089153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.657059 s ] [ CPU TIME: 2338.132118 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.583622 GB ] [ VIRT MEM : 8.084564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.657897 s ] [ CPU TIME: 2338.192831 s ] <<<<< ..
* Energy of state 1 -209.2618310087405
* S^2 of state 1 0.2951567381220607E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.584743 GB ] [ VIRT MEM : 8.084564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.983271 s ] [ CPU TIME: 2353.616369 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.584743 GB ] [ VIRT MEM : 8.084564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.983683 s ] [ CPU TIME: 2353.646475 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.2618310087405
.. >>>>> [ RES MEM : 1.579369 GB ] [ VIRT MEM : 8.079975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.993543 s ] [ CPU TIME: 2354.353847 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.579369 GB ] [ VIRT MEM : 8.079975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.993963 s ] [ CPU TIME: 2354.383982 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10626
* Number of fragmented tasks 386
* Number of threads for PT2 72
* Memory (Gb) 0.1158214986324310
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5523903801 0.130E-02 1.2004617295 0.0753792562 6.0463
9 -209.5532034128 0.551E-03 1.2022201123 0.0756519922 7.3510
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.710026 GB ] [ VIRT MEM : 8.197548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.420429 s ] [ CPU TIME: 2950.645226 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.710026 GB ] [ VIRT MEM : 8.197548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.420860 s ] [ CPU TIME: 2950.676289 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 0.6152508624676889
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.26183101
# PT2 -0.29140742 0.00046112
# rPT2 -0.27091324 0.00042869
#
# E+PT2 -209.55323843 0.00046112
# E+rPT2 -209.53274425 0.00042869
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 2.951567381220607E-002
E = -209.261831008741
Variance = 1.20270484693019
PT norm = 0.275042710740827
PT2 = -0.291407416362944
rPT2 = -0.270913238229806
E+PT2 = -209.553238425103 +/- 4.611216339852970E-004
E+rPT2 = -209.532744246970 +/- 4.286917493039533E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.222057882639
Vee = 230.579693539707
Vecp = 0.000000000000000E+000
T = 209.104957384406
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3243 -209.58430099
-0.3788 -209.57846465
-0.4295 -209.57595276
-0.4751 -209.57274567
-0.5139 -209.56979103
-0.5435 -209.56818186
-0.5682 -209.56701407
=========== ===================
* Number of unique alpha determinants 3006
* Number of unique beta determinants 3003
.. >>>>> [ RES MEM : 1.712666 GB ] [ VIRT MEM : 8.197548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.064511 s ] [ CPU TIME: 2980.037492 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) 0.3616541251540184E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.2618424011 0.029521 0.191E-01
2 -209.3217495367 0.022254 0.939E-03
3 -209.3225152317 0.021401 0.897E-04
4 -209.3226217247 0.021460 0.177E-05
5 -209.3226252733 0.021448 0.802E-07
6 -209.3226254311 0.021443 0.251E-08
7 -209.3226254368 0.021444 0.681E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.732365 GB ] [ VIRT MEM : 8.220699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.406187 s ] [ CPU TIME: 3004.577234 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.725079 GB ] [ VIRT MEM : 8.206829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.407654 s ] [ CPU TIME: 3004.682903 s ] <<<<< ..
* Energy of state 1 -209.3226254367936
* S^2 of state 1 0.2144360603275394E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.728512 GB ] [ VIRT MEM : 8.206829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.821380 s ] [ CPU TIME: 3022.501937 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.728512 GB ] [ VIRT MEM : 8.206829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.821836 s ] [ CPU TIME: 3022.534274 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.3226254367936
.. >>>>> [ RES MEM : 1.719803 GB ] [ VIRT MEM : 8.197548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.835447 s ] [ CPU TIME: 3023.498351 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.719803 GB ] [ VIRT MEM : 8.197548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.835891 s ] [ CPU TIME: 3023.529965 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21384
* Number of fragmented tasks 452
* Number of threads for PT2 72
* Memory (Gb) 0.2267618238925934
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5560160649 0.196E-02 1.0452732752 0.0555747931 7.9545
8 -209.5546867994 0.711E-03 1.0374888372 0.0553376606 9.1851
11 -209.5538709232 0.722E-03 1.0320466215 0.0552307505 10.5845
12 -209.5539802796 0.716E-03 1.0330328702 0.0552333239 12.0074
15 -209.5543353168 0.600E-03 1.0349647806 0.0553021023 13.4184
19 -209.5542661658 0.527E-03 1.0346572803 0.0552911343 15.1141
20 -209.5543200572 0.502E-03 1.0350190467 0.0552987194 16.2484
25 -209.5540937039 0.402E-03 1.0341244197 0.0552434839 17.3454
27 -209.5542300166 0.409E-03 1.0351165209 0.0552602529 19.2722
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.937439 GB ] [ VIRT MEM : 8.389862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.188109 s ] [ CPU TIME: 4398.409134 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.937439 GB ] [ VIRT MEM : 8.389862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.188551 s ] [ CPU TIME: 4398.441535 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 0.6924373816589947
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.32262544
# PT2 -0.23155173 0.00039730
# rPT2 -0.21942668 0.00037650
#
# E+PT2 -209.55417717 0.00039730
# E+rPT2 -209.54205212 0.00037650
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.144360603275394E-002
E = -209.322625436794
Variance = 1.03461496668349
PT norm = 0.235069887571143
PT2 = -0.231551729741961
rPT2 = -0.219426682581642
E+PT2 = -209.554177166536 +/- 3.973001350472715E-004
E+rPT2 = -209.542052119375 +/- 3.764957865778492E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.264608599748
Vee = 230.519857484831
Vecp = 0.000000000000000E+000
T = 209.146549728339
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2709 -209.58172064
-0.3243 -209.58287511
-0.3788 -209.58021255
-0.4295 -209.57826443
-0.4751 -209.57576720
-0.5139 -209.57333997
-0.5435 -209.57182055
=========== ===================
* Number of unique alpha determinants 5426
* Number of unique beta determinants 5424
.. >>>>> [ RES MEM : 1.938576 GB ] [ VIRT MEM : 8.389862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.376898 s ] [ CPU TIME: 4411.918443 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) 0.7047511264681816E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.3226410614 0.021444 0.149E-01
2 -209.3742736845 0.014099 0.611E-03
3 -209.3749874023 0.013625 0.997E-04
4 -209.3750896862 0.013688 0.232E-05
5 -209.3750946165 0.013683 0.129E-06
6 -209.3750948795 0.013680 0.515E-08
7 -209.3750948921 0.013680 0.184E-09
8 -209.3750948926 0.013680 0.751E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.973713 GB ] [ VIRT MEM : 8.443657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.501830 s ] [ CPU TIME: 4492.709992 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.957451 GB ] [ VIRT MEM : 8.415817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.504526 s ] [ CPU TIME: 4492.905117 s ] <<<<< ..
* Energy of state 1 -209.3750948925858
* S^2 of state 1 0.1368024933431545E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.942196 GB ] [ VIRT MEM : 8.397259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.182137 s ] [ CPU TIME: 4521.516411 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.942196 GB ] [ VIRT MEM : 8.397259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.182626 s ] [ CPU TIME: 4521.551971 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.3750948925858
.. >>>>> [ RES MEM : 1.942436 GB ] [ VIRT MEM : 8.397259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.197953 s ] [ CPU TIME: 4522.651971 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.942436 GB ] [ VIRT MEM : 8.397259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.198423 s ] [ CPU TIME: 4522.686170 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 51239
* Number of fragmented tasks 8707
* Number of threads for PT2 72
* Memory (Gb) 0.4486424744129181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5559165473 0.154E-02 0.8746856204 0.0396789262 9.6766
6 -209.5569460519 0.862E-03 0.8791948437 0.0399194887 10.7793
8 -209.5572932034 0.694E-03 0.8821392640 0.0399595846 13.9522
11 -209.5574978187 0.574E-03 0.8822012887 0.0400314699 15.1882
12 -209.5574569442 0.558E-03 0.8819436040 0.0400196685 16.4474
14 -209.5577878725 0.532E-03 0.8838450217 0.0400736271 18.5742
17 -209.5575432619 0.472E-03 0.8825805211 0.0400223906 19.6188
19 -209.5574616347 0.412E-03 0.8818092327 0.0400194314 21.6062
20 -209.5574826716 0.391E-03 0.8817646707 0.0400288520 23.0229
23 -209.5573135127 0.366E-03 0.8805483428 0.0400077714 24.2303
25 -209.5573552346 0.342E-03 0.8810073704 0.0400082852 25.7990
27 -209.5573981090 0.356E-03 0.8809247401 0.0400276897 27.2191
28 -209.5573592357 0.345E-03 0.8805209030 0.0400271801 28.8652
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.199856 GB ] [ VIRT MEM : 8.599365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.231817 s ] [ CPU TIME: 6590.338599 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.199856 GB ] [ VIRT MEM : 8.599365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.232297 s ] [ CPU TIME: 6590.373601 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 0.7571811538179737
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.37509489
# PT2 -0.18226434 0.00034491
# rPT2 -0.17524960 0.00033164
#
# E+PT2 -209.55735924 0.00034491
# E+rPT2 -209.55034449 0.00033164
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.368024933431545E-002
E = -209.375094892586
Variance = 0.880520903017098
PT norm = 0.200067938833917
PT2 = -0.182264343129581
rPT2 = -0.175249595980198
E+PT2 = -209.557359235715 +/- 3.449149101003202E-004
E+rPT2 = -209.550344488566 +/- 3.316402846806582E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.298592420319
Vee = 230.466130413510
Vecp = 0.000000000000000E+000
T = 209.181791164438
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2194 -209.58324015
-0.2709 -209.58251270
-0.3243 -209.58288501
-0.3788 -209.58123654
-0.4295 -209.57974233
-0.4751 -209.57779084
-0.5139 -209.57581891
=========== ===================
* Number of unique alpha determinants 10414
* Number of unique beta determinants 10415
.. >>>>> [ RES MEM : 2.204014 GB ] [ VIRT MEM : 8.599365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.738835 s ] [ CPU TIME: 6626.564033 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) 0.1395346820354462
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.3750975534 0.013679 0.100E-01
2 -209.4130169186 0.007081 0.327E-03
3 -209.4136624752 0.006822 0.690E-04
4 -209.4137242529 0.006852 0.334E-05
5 -209.4137302142 0.006849 0.283E-06
6 -209.4137307139 0.006847 0.120E-07
7 -209.4137307456 0.006847 0.610E-09
8 -209.4137307472 0.006847 0.374E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.273689 GB ] [ VIRT MEM : 8.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.315595 s ] [ CPU TIME: 6883.433095 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.240730 GB ] [ VIRT MEM : 8.646244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.320441 s ] [ CPU TIME: 6883.781718 s ] <<<<< ..
* Energy of state 1 -209.4137307472335
* S^2 of state 1 0.6847427025958675E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.207729 GB ] [ VIRT MEM : 8.609131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.822813 s ] [ CPU TIME: 6941.490135 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.207729 GB ] [ VIRT MEM : 8.609131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.823403 s ] [ CPU TIME: 6941.533208 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.4137307472335
.. >>>>> [ RES MEM : 2.217457 GB ] [ VIRT MEM : 8.618919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.852486 s ] [ CPU TIME: 6943.621453 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.217457 GB ] [ VIRT MEM : 8.618919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.853023 s ] [ CPU TIME: 6943.660223 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 108564
* Number of fragmented tasks 11606
* Number of threads for PT2 72
* Memory (Gb) 0.8924037754535675
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5592937580 0.229E-02 0.7536015780 0.0296935141 15.8453
6 -209.5600746216 0.103E-02 0.7537314380 0.0299829446 18.8841
7 -209.5606633746 0.100E-02 0.7583410414 0.0300540023 19.9883
8 -209.5606850148 0.862E-03 0.7583207678 0.0300621272 22.4714
9 -209.5607226603 0.747E-03 0.7571663384 0.0301244255 23.9333
10 -209.5609143812 0.678E-03 0.7573292787 0.0301975365 25.3431
12 -209.5610169016 0.607E-03 0.7581907420 0.0302062493 27.2294
13 -209.5606716493 0.650E-03 0.7569591855 0.0301143823 28.4103
14 -209.5608176301 0.619E-03 0.7579245333 0.0301348474 29.6154
15 -209.5607128482 0.585E-03 0.7572854768 0.0301138829 31.3752
17 -209.5608947488 0.465E-03 0.7589797383 0.0301303135 33.8429
19 -209.5605648961 0.456E-03 0.7569292464 0.0300789785 35.9972
20 -209.5605646232 0.433E-03 0.7574603352 0.0300651680 37.5289
21 -209.5607150368 0.439E-03 0.7583492212 0.0300920973 38.9302
23 -209.5605853543 0.436E-03 0.7577028394 0.0300659306 40.2655
24 -209.5606586921 0.424E-03 0.7581079420 0.0300776655 41.9053
26 -209.5606629185 0.425E-03 0.7583919226 0.0300702379 43.1832
27 -209.5606483243 0.409E-03 0.7582796446 0.0300681005 45.5542
28 -209.5606531887 0.381E-03 0.7581108411 0.0300740772 46.6172
29 -209.5605968460 0.372E-03 0.7576318750 0.0300681485 48.1107
30 -209.5606860906 0.370E-03 0.7580910513 0.0300866148 50.2042
32 -209.5605540248 0.372E-03 0.7575081058 0.0300542138 53.2959
34 -209.5605720110 0.350E-03 0.7580062541 0.0300452843 54.3872
36 -209.5605596216 0.334E-03 0.7578836582 0.0300438350 55.9539
37 -209.5606305127 0.333E-03 0.7582264056 0.0300594241 57.7272
39 -209.5606136279 0.316E-03 0.7579341771 0.0300614325 59.4222
41 -209.5606231268 0.323E-03 0.7578426203 0.0300686206 61.1994
42 -209.5605541275 0.323E-03 0.7574142044 0.0300582240 62.4606
43 -209.5605283268 0.316E-03 0.7574138177 0.0300485367 63.9038
45 -209.5604690375 0.304E-03 0.7569940142 0.0300407509 65.1374
46 -209.5604292505 0.300E-03 0.7568297949 0.0300312525 66.3983
47 -209.5603960193 0.289E-03 0.7567468404 0.0300216422 68.1954
50 -209.5604298963 0.276E-03 0.7569862312 0.0300232934 70.7035
51 -209.5604097788 0.271E-03 0.7569661686 0.0300176589 71.9645
53 -209.5604013168 0.261E-03 0.7570095806 0.0300133876 73.6749
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.934811 GB ] [ VIRT MEM : 9.242130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.646581 s ] [ CPU TIME: 12422.178241 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.934811 GB ] [ VIRT MEM : 9.242130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.647185 s ] [ CPU TIME: 12422.221539 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 0.8042799336858559
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.41373075
# PT2 -0.14666060 0.00025623
# rPT2 -0.14238693 0.00024876
#
# E+PT2 -209.56039134 0.00025623
# E+rPT2 -209.55611768 0.00024876
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 6.847427025958675E-003
E = -209.413730747234
Variance = 0.756877314073779
PT norm = 0.173246751612866
PT2 = -0.146660596258796
rPT2 = -0.142386932647150
E+PT2 = -209.560391343492 +/- 2.562277008666264E-004
E+rPT2 = -209.556117679881 +/- 2.487612713727963E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.277425222452
Vee = 230.394439333736
Vecp = 0.000000000000000E+000
T = 209.193679191698
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1752 -209.58113169
-0.2194 -209.58224081
-0.2709 -209.58218733
-0.3243 -209.58252692
-0.3788 -209.58146669
-0.4295 -209.58035413
-0.4751 -209.57883332
=========== ===================
* Number of unique beta determinants 20941
* Number of unique alpha determinants 20985
.. >>>>> [ RES MEM : 2.928207 GB ] [ VIRT MEM : 9.230469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.311312 s ] [ CPU TIME: 12541.322068 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) 0.2794026806950569
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4137308957 0.006848 0.561E-02
2 -209.4360930251 0.003408 0.290E-03
3 -209.4366833382 0.003360 0.292E-04
4 -209.4367453699 0.003416 0.601E-05
5 -209.4367542766 0.003440 0.146E-05
6 -209.4367559795 0.003451 0.135E-06
7 -209.4367562652 0.003455 0.982E-08
8 -209.4367562893 0.003456 0.863E-09
9 -209.4367562913 0.003455 0.816E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.119991 GB ] [ VIRT MEM : 9.442043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.699392 s ] [ CPU TIME: 13567.665105 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.046776 GB ] [ VIRT MEM : 9.331196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.714489 s ] [ CPU TIME: 13568.750181 s ] <<<<< ..
* Energy of state 1 -209.4367562912784
* S^2 of state 1 0.3455327719161974E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.978416 GB ] [ VIRT MEM : 9.257462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.451921 s ] [ CPU TIME: 13637.888894 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 2.978416 GB ] [ VIRT MEM : 9.257462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.452700 s ] [ CPU TIME: 13637.945384 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4367562912784
.. >>>>> [ RES MEM : 2.990936 GB ] [ VIRT MEM : 9.272003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.511408 s ] [ CPU TIME: 13642.161126 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 2.990936 GB ] [ VIRT MEM : 9.272003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.512177 s ] [ CPU TIME: 13642.216701 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 213132
* Number of fragmented tasks 13775
* Number of threads for PT2 72
* Memory (Gb) 1.779926323369145
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5651627928 0.244E-02 0.6948541504 0.0249536306 23.6398
4 -209.5665147075 0.220E-02 0.7023644563 0.0252122408 29.2603
6 -209.5650700868 0.164E-02 0.6936424320 0.0249786491 32.8301
7 -209.5649369699 0.145E-02 0.6930025487 0.0249617089 37.1825
8 -209.5645227895 0.132E-02 0.6909574798 0.0248822103 41.3024
9 -209.5644081719 0.113E-02 0.6902444831 0.0248584020 43.9210
11 -209.5645321286 0.871E-03 0.6902435302 0.0249089701 48.2125
12 -209.5644720655 0.796E-03 0.6892544985 0.0249194590 51.8522
14 -209.5646669267 0.734E-03 0.6903481879 0.0249479877 55.6376
15 -209.5645213030 0.698E-03 0.6897997111 0.0249146406 57.6417
17 -209.5646827274 0.606E-03 0.6909559948 0.0249366104 61.6619
19 -209.5645574405 0.547E-03 0.6905517534 0.0249006952 65.0265
20 -209.5645145923 0.528E-03 0.6899586778 0.0249062785 69.5405
24 -209.5641955296 0.475E-03 0.6886282345 0.0248316172 76.4668
27 -209.5642244996 0.441E-03 0.6885314126 0.0248422412 81.6215
28 -209.5641592187 0.431E-03 0.6880456941 0.0248339381 83.1035
30 -209.5642454053 0.407E-03 0.6884971671 0.0248479930 87.9435
32 -209.5641528027 0.384E-03 0.6875773685 0.0248413342 91.6590
33 -209.5641722226 0.373E-03 0.6875838081 0.0248481952 96.4566
34 -209.5641737170 0.362E-03 0.6876359240 0.0248467611 97.7219
37 -209.5642234489 0.338E-03 0.6880381830 0.0248504461 99.1184
38 -209.5642516792 0.330E-03 0.6880766711 0.0248585464 101.9175
39 -209.5642106015 0.324E-03 0.6878374341 0.0248516020 104.2418
41 -209.5642584687 0.305E-03 0.6885401818 0.0248464230 106.3678
42 -209.5642866483 0.299E-03 0.6887161126 0.0248507165 107.8567
43 -209.5642314274 0.297E-03 0.6883773083 0.0248407175 109.1311
44 -209.5642445992 0.290E-03 0.6884051992 0.0248442435 110.4755
45 -209.5642705589 0.285E-03 0.6886234552 0.0248460000 112.6660
46 -209.5642782462 0.279E-03 0.6885401593 0.0248519690 114.0848
47 -209.5641997223 0.284E-03 0.6881101755 0.0248367258 116.5575
49 -209.5641465552 0.267E-03 0.6878974400 0.0248231840 118.6625
50 -209.5641431657 0.262E-03 0.6877511739 0.0248258003 121.6240
51 -209.5641302563 0.257E-03 0.6875934789 0.0248260248 123.5619
54 -209.5640689979 0.250E-03 0.6872011612 0.0248174893 128.0035
56 -209.5640330050 0.243E-03 0.6869384218 0.0248120921 130.9390
60 -209.5640009866 0.225E-03 0.6869311146 0.0248009126 134.0111
63 -209.5640185504 0.216E-03 0.6869564195 0.0248061740 135.7311
65 -209.5639440277 0.208E-03 0.6863496007 0.0247985091 137.8516
68 -209.5639761087 0.203E-03 0.6865526629 0.0248049068 140.1898
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.727016 GB ] [ VIRT MEM : 9.666954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 349.756817 s ] [ CPU TIME: 23724.568397 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 3.727016 GB ] [ VIRT MEM : 9.666954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 349.757585 s ] [ CPU TIME: 23724.622946 s ] <<<<< ..
* Number of selectors 163838
* 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 0.8304671608383636
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.43675629
# PT2 -0.12722696 0.00020037
# rPT2 -0.12414696 0.00019552
#
# E+PT2 -209.56398326 0.00020037
# E+rPT2 -209.56090325 0.00019552
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.455327719161974E-003
E = -209.436756291278
Variance = 0.686488539237150
PT norm = 0.157509874222289
PT2 = -0.127226964470143
rPT2 = -0.124146957840881
E+PT2 = -209.563983255749 +/- 2.003736659811028E-004
E+rPT2 = -209.560903249119 +/- 1.955228686511376E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.249277038892
Vee = 230.334173227211
Vecp = 0.000000000000000E+000
T = 209.202771570618
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1424 -209.59347533
-0.1752 -209.58567126
-0.2194 -209.58435045
-0.2709 -209.58359210
-0.3243 -209.58349343
-0.3788 -209.58248481
-0.4295 -209.58145655
=========== ===================
* Number of unique beta determinants 42474
* Number of unique alpha determinants 42433
.. >>>>> [ RES MEM : 3.805515 GB ] [ VIRT MEM : 9.743641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 354.616072 s ] [ CPU TIME: 24073.187736 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) 0.5601696781814098
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4367563596 0.003455 0.265E-02
2 -209.4474967308 0.002566 0.322E-03
3 -209.4479470937 0.002588 0.568E-04
4 -209.4480564660 0.002628 0.162E-04
5 -209.4480831159 0.002634 0.291E-05
6 -209.4480883373 0.002648 0.244E-06
7 -209.4480890489 0.002649 0.341E-07
8 -209.4480891378 0.002650 0.360E-08
9 -209.4480891470 0.002649 0.317E-09
10 -209.4480891478 0.002649 0.299E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.147007 GB ] [ VIRT MEM : 10.146484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 401.008716 s ] [ CPU TIME: 27347.122721 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.839447 GB ] [ VIRT MEM : 9.778797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 401.086916 s ] [ CPU TIME: 27352.739791 s ] <<<<< ..
* Energy of state 1 -209.4480891477522
* S^2 of state 1 0.2649076848568670E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.843117 GB ] [ VIRT MEM : 9.778797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.302538 s ] [ CPU TIME: 27446.893964 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.843117 GB ] [ VIRT MEM : 9.778797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.303710 s ] [ CPU TIME: 27446.978596 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4480891477522
.. >>>>> [ RES MEM : 3.882137 GB ] [ VIRT MEM : 9.818844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.433343 s ] [ CPU TIME: 27456.288245 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.882137 GB ] [ VIRT MEM : 9.818844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.434476 s ] [ CPU TIME: 27456.370083 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 405714
* Number of fragmented tasks 15057
* Number of threads for PT2 72
* Memory (Gb) 3.554971527531743
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5669510374 0.226E-02 0.6611124574 0.0224737050 58.2140
6 -209.5663838660 0.157E-02 0.6566874859 0.0223665000 70.7175
7 -209.5656692242 0.150E-02 0.6536191075 0.0222038299 73.5756
9 -209.5648891619 0.131E-02 0.6481598358 0.0220890015 74.8260
10 -209.5644048892 0.127E-02 0.6451874023 0.0220077688 82.7373
12 -209.5647477035 0.111E-02 0.6471500395 0.0220667822 91.6276
15 -209.5651257854 0.842E-03 0.6479819905 0.0221787359 100.6987
17 -209.5646526037 0.822E-03 0.6448649369 0.0221040440 106.0076
18 -209.5645729987 0.778E-03 0.6451372299 0.0220671781 107.5687
19 -209.5645094772 0.711E-03 0.6448485409 0.0220528955 113.6217
21 -209.5645557747 0.646E-03 0.6450599430 0.0220639541 121.2163
22 -209.5644189509 0.631E-03 0.6443465892 0.0220351223 124.5952
23 -209.5644387143 0.608E-03 0.6442109494 0.0220485621 126.0986
24 -209.5644968355 0.585E-03 0.6450275287 0.0220436972 129.8465
27 -209.5641719588 0.553E-03 0.6432454959 0.0219828840 134.2597
28 -209.5643508483 0.562E-03 0.6439278856 0.0220265405 144.2057
29 -209.5643838379 0.546E-03 0.6434379465 0.0220582238 150.1146
32 -209.5645170979 0.501E-03 0.6441608312 0.0220835905 151.1646
33 -209.5646497783 0.497E-03 0.6445060176 0.0221201432 162.1113
35 -209.5649246533 0.507E-03 0.6459192049 0.0221742384 169.0704
37 -209.5649446090 0.502E-03 0.6464101468 0.0221640257 174.3936
39 -209.5649958327 0.477E-03 0.6467191311 0.0221721206 184.5348
45 -209.5650816563 0.423E-03 0.6473232727 0.0221876826 192.8026
47 -209.5650093220 0.407E-03 0.6466722999 0.0221804579 198.8637
48 -209.5650251242 0.398E-03 0.6466197174 0.0221874338 202.5666
51 -209.5651072466 0.362E-03 0.6470327329 0.0222003523 204.4247
52 -209.5651105394 0.355E-03 0.6471245252 0.0221992454 213.6807
55 -209.5650684592 0.337E-03 0.6472502298 0.0221801183 215.5536
56 -209.5650797046 0.331E-03 0.6474417667 0.0221787358 218.1273
60 -209.5651686951 0.316E-03 0.6480492429 0.0221919040 230.6987
62 -209.5652134672 0.294E-03 0.6481715587 0.0222028670 231.8243
63 -209.5651814518 0.291E-03 0.6478977896 0.0221997175 233.8036
68 -209.5650622620 0.263E-03 0.6472204346 0.0221775080 235.6576
69 -209.5650408806 0.260E-03 0.6470453608 0.0221750004 239.4756
71 -209.5650479720 0.255E-03 0.6471125677 0.0221765988 251.4807
75 -209.5650666444 0.239E-03 0.6469717158 0.0221859845 252.6187
77 -209.5649939272 0.240E-03 0.6463970786 0.0221770182 254.3710
78 -209.5649928496 0.236E-03 0.6464444067 0.0221755767 256.9416
81 -209.5649179237 0.235E-03 0.6458768487 0.0221656511 262.2727
83 -209.5649655846 0.245E-03 0.6461302241 0.0221760631 265.9022
86 -209.5650072314 0.242E-03 0.6464738911 0.0221814784 273.2657
90 -209.5650042709 0.229E-03 0.6464563409 0.0221806218 280.6289
91 -209.5649778357 0.228E-03 0.6462570700 0.0221772210 282.0334
93 -209.5650656684 0.236E-03 0.6468149917 0.0221909022 283.1329
94 -209.5650510015 0.234E-03 0.6466866498 0.0221890401 285.9925
97 -209.5650589680 0.227E-03 0.6467938963 0.0221885777 293.8608
104 -209.5650551111 0.221E-03 0.6467556082 0.0221883341 297.9249
105 -209.5650426950 0.220E-03 0.6466793377 0.0221860061 306.2214
109 -209.5650799617 0.213E-03 0.6470576484 0.0221865214 307.8424
110 -209.5651168662 0.214E-03 0.6472540885 0.0221941401 310.0247
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.012810 GB ] [ VIRT MEM : 9.642925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 717.483253 s ] [ CPU TIME: 49767.880121 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 4.012810 GB ] [ VIRT MEM : 9.642925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 717.484401 s ] [ CPU TIME: 49767.961908 s ] <<<<< ..
* Number of selectors 327678
* 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 0.8440241366911542
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44808915
# PT2 -0.11702005 0.00021224
# rPT2 -0.11447903 0.00020763
#
# E+PT2 -209.56510920 0.00021224
# E+rPT2 -209.56256818 0.00020763
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.649076848568670E-003
E = -209.448089147752
Variance = 0.647079254157654
PT norm = 0.148984503362340
PT2 = -0.117020048204000
rPT2 = -0.114479027941112
E+PT2 = -209.565109195956 +/- 2.122435306818792E-004
E+rPT2 = -209.562568175693 +/- 2.076347895267800E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.243115192086
Vee = 230.304245731259
Vecp = 0.000000000000000E+000
T = 209.215204363290
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1241 -209.58228276
-0.1424 -209.58973286
-0.1752 -209.58590601
-0.2194 -209.58475031
-0.2709 -209.58400730
-0.3243 -209.58383109
-0.3788 -209.58293324
=========== ===================
* Number of unique beta determinants 82947
* Number of unique alpha determinants 84588
.. >>>>> [ RES MEM : 4.204060 GB ] [ VIRT MEM : 9.830612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 729.490294 s ] [ CPU TIME: 50629.800036 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) 1.119151283055544
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4480891547 0.002649 0.113E-02
2 -209.4528794270 0.002892 0.131E-03
3 -209.4530535342 0.002938 0.280E-04
4 -209.4531078692 0.002988 0.814E-05
5 -209.4531253213 0.002994 0.113E-05
6 -209.4531281628 0.003001 0.171E-06
7 -209.4531286767 0.003002 0.250E-07
8 -209.4531287446 0.002999 0.278E-08
9 -209.4531287523 0.002998 0.377E-09
10 -209.4531287533 0.002998 0.478E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.619411 GB ] [ VIRT MEM : 10.362896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 844.241095 s ] [ CPU TIME: 58680.384179 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.004208 GB ] [ VIRT MEM : 9.628998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 844.317260 s ] [ CPU TIME: 58685.077707 s ] <<<<< ..
* Energy of state 1 -209.4531287533120
* S^2 of state 1 0.2997930340602951E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.991791 GB ] [ VIRT MEM : 9.613209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 852.498579 s ] [ CPU TIME: 58834.133722 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 3.991791 GB ] [ VIRT MEM : 9.613209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 852.500524 s ] [ CPU TIME: 58834.274017 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.4531287533120
.. >>>>> [ RES MEM : 4.069477 GB ] [ VIRT MEM : 9.691341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 852.813589 s ] [ CPU TIME: 58856.757817 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 4.069477 GB ] [ VIRT MEM : 9.691341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 852.815469 s ] [ CPU TIME: 58856.893385 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 804026
* Number of fragmented tasks 15829
* Number of threads for PT2 72
* Memory (Gb) 7.105098468177021
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5628482998 0.276E-02 0.6102530018 0.0206749911 95.6070
4 -209.5634728704 0.171E-02 0.6169447681 0.0206870109 112.6679
5 -209.5629729944 0.123E-02 0.6132467809 0.0206348796 116.8249
6 -209.5632360218 0.962E-03 0.6142018354 0.0207025715 120.8116
7 -209.5645111479 0.156E-02 0.6237342263 0.0208593468 128.6968
8 -209.5647082966 0.132E-02 0.6231550424 0.0209569554 140.1377
9 -209.5643906671 0.114E-02 0.6212895977 0.0208946648 155.7000
12 -209.5644536949 0.104E-02 0.6219049592 0.0209021680 190.3421
17 -209.5645317057 0.706E-03 0.6230163396 0.0208850331 194.1419
18 -209.5642076198 0.789E-03 0.6209133821 0.0208346476 197.1778
20 -209.5642039333 0.712E-03 0.6212302698 0.0208202550 218.2138
21 -209.5640568974 0.658E-03 0.6202111951 0.0208025758 222.2465
24 -209.5642374521 0.596E-03 0.6211828728 0.0208328640 225.3028
25 -209.5640506649 0.602E-03 0.6199013584 0.0208055819 234.6730
27 -209.5642910465 0.569E-03 0.6210271856 0.0208563939 248.7433
28 -209.5644945787 0.586E-03 0.6224524856 0.0208866031 258.2600
29 -209.5646555707 0.588E-03 0.6234233414 0.0209132415 272.2208
32 -209.5647854736 0.551E-03 0.6242653492 0.0209340443 291.2318
33 -209.5648889343 0.544E-03 0.6248494057 0.0209533813 295.4059
34 -209.5650558481 0.529E-03 0.6259007576 0.0209819925 300.1409
35 -209.5649492372 0.525E-03 0.6253453383 0.0209600874 305.1029
36 -209.5649665250 0.510E-03 0.6252984524 0.0209672273 317.4771
41 -209.5651566747 0.480E-03 0.6263798343 0.0210045978 322.5998
42 -209.5652397685 0.476E-03 0.6265566202 0.0210297366 331.5178
43 -209.5652703748 0.466E-03 0.6266922685 0.0210363368 339.4590
44 -209.5652961245 0.456E-03 0.6267811968 0.0210429291 341.2402
45 -209.5654440718 0.470E-03 0.6275223795 0.0210734358 344.1118
47 -209.5655179412 0.449E-03 0.6278266848 0.0210928581 360.2461
50 -209.5655503183 0.434E-03 0.6279115134 0.0211011273 366.4816
51 -209.5656446509 0.436E-03 0.6283981446 0.0211185538 376.8041
52 -209.5656747969 0.420E-03 0.6286539634 0.0211216505 377.9019
54 -209.5656188341 0.407E-03 0.6281695025 0.0211169573 383.3769
55 -209.5655345472 0.408E-03 0.6276981440 0.0211022911 389.6169
58 -209.5654721878 0.414E-03 0.6271595276 0.0210955282 391.8809
60 -209.5655739985 0.414E-03 0.6276880704 0.0211154172 395.7299
61 -209.5655635952 0.407E-03 0.6277113729 0.0211104971 397.9208
62 -209.5656209455 0.405E-03 0.6282189490 0.0211162596 410.6498
63 -209.5656936588 0.387E-03 0.6287586646 0.0211244700 413.0219
65 -209.5657171936 0.378E-03 0.6288919710 0.0211283149 422.9339
71 -209.5657667340 0.370E-03 0.6292901422 0.0211340982 424.4649
72 -209.5658204191 0.355E-03 0.6294311234 0.0211491714 427.1838
74 -209.5657923401 0.347E-03 0.6292209972 0.0211458843 442.8179
76 -209.5657434051 0.339E-03 0.6288035673 0.0211405141 448.0449
78 -209.5657634579 0.333E-03 0.6290347772 0.0211417032 449.9666
79 -209.5657905440 0.329E-03 0.6291737678 0.0211475668 451.2398
81 -209.5658077538 0.325E-03 0.6296218484 0.0211404074 453.4888
82 -209.5658232566 0.321E-03 0.6297481810 0.0211424021 474.2241
85 -209.5658577721 0.313E-03 0.6299030698 0.0211497759 475.3119
89 -209.5659323968 0.301E-03 0.6302726692 0.0211640074 498.9029
94 -209.5659271326 0.290E-03 0.6302496257 0.0211631177 511.4098
101 -209.5659247436 0.266E-03 0.6302574097 0.0211594209 523.8568
103 -209.5658493960 0.256E-03 0.6298100274 0.0211470735 530.5618
104 -209.5658319671 0.254E-03 0.6297511149 0.0211425561 535.5479
107 -209.5659277318 0.254E-03 0.6304766888 0.0211559525 536.6043
110 -209.5659185748 0.249E-03 0.6303588144 0.0211565790 544.3408
111 -209.5659290034 0.248E-03 0.6305050749 0.0211560919 545.9938
113 -209.5659418650 0.244E-03 0.6305906979 0.0211580424 547.6319
115 -209.5659105012 0.241E-03 0.6304744881 0.0211511565 567.4698
122 -209.5659343052 0.231E-03 0.6305938720 0.0211552648 580.4338
123 -209.5659623775 0.231E-03 0.6308112759 0.0211585154 584.3748
124 -209.5659796452 0.230E-03 0.6309533419 0.0211604656 601.7679
129 -209.5660042729 0.223E-03 0.6312192369 0.0211621308 614.9788
130 -209.5660278120 0.223E-03 0.6313416288 0.0211666213 617.8148
139 -209.5661324933 0.212E-03 0.6320386094 0.0211821894 630.0517
141 -209.5660647399 0.205E-03 0.6316874825 0.0211685897 631.3568
142 -209.5660603793 0.203E-03 0.6316868743 0.0211669635 647.5509
151 -209.5660131696 0.192E-03 0.6314044381 0.0211584982 649.1432
153 -209.5660349794 0.191E-03 0.6315348902 0.0211621105 651.9165
154 -209.5660049256 0.186E-03 0.6312035957 0.0211613155 665.5814
155 -209.5660256584 0.186E-03 0.6313556578 0.0211638822 668.6904
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.370323 GB ] [ VIRT MEM : 9.715706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1523.855574 s ] [ CPU TIME: 106855.626384 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 4.370323 GB ] [ VIRT MEM : 9.715706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1523.857434 s ] [ CPU TIME: 106855.760385 s ] <<<<< ..
* Number of selectors 655349
* 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 0.8495914772686075
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45312875
# PT2 -0.11290162 0.00018279
# rPT2 -0.11056165 0.00017900
#
# E+PT2 -209.56603037 0.00018279
# E+rPT2 -209.56369041 0.00017900
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.997930340602951E-003
E = -209.453128753312
Variance = 0.631396571505237
PT norm = 0.145479796438752
PT2 = -0.112901619647306
rPT2 = -0.110561651811004
E+PT2 = -209.566030372959 +/- 1.827900242452852E-004
E+rPT2 = -209.563690405123 +/- 1.790015686069425E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.245183495229
Vee = 230.291664485939
Vecp = 0.000000000000000E+000
T = 209.224814306193
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1145 -209.59536353
-0.1241 -209.58554025
-0.1424 -209.58962330
-0.1752 -209.58639678
-0.2194 -209.58519540
-0.2709 -209.58441679
-0.3243 -209.58417652
=========== ===================
* Number of unique beta determinants 157790
* Number of unique alpha determinants 163180
.. >>>>> [ RES MEM : 4.506344 GB ] [ VIRT MEM : 9.938492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1552.095407 s ] [ CPU TIME: 108856.879751 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) 2.220464874058962
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4531287549 0.002998 0.605E-03
2 -209.4557288801 0.003499 0.472E-04
3 -209.4557961156 0.003555 0.965E-05
4 -209.4558108435 0.003611 0.146E-05
5 -209.4558142642 0.003640 0.237E-06
6 -209.4558147781 0.003645 0.288E-07
7 -209.4558148530 0.003647 0.427E-08
8 -209.4558148643 0.003648 0.604E-09
9 -209.4558148660 0.003648 0.675E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.376995 GB ] [ VIRT MEM : 11.105293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1791.744765 s ] [ CPU TIME: 125612.100206 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.205101 GB ] [ VIRT MEM : 9.638973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1791.869990 s ] [ CPU TIME: 125616.835874 s ] <<<<< ..
* Energy of state 1 -209.4558148659511
* S^2 of state 1 0.3647624281381970E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.120121 GB ] [ VIRT MEM : 9.548122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1807.775911 s ] [ CPU TIME: 125876.816737 s ] <<<<< ..
* Number of generators 1310550
.. >>>>> [ RES MEM : 4.120121 GB ] [ VIRT MEM : 9.548122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1807.779188 s ] [ CPU TIME: 125877.052311 s ] <<<<< ..
* Number of selectors 1310550
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.4558148659511
.. >>>>> [ RES MEM : 4.297775 GB ] [ VIRT MEM : 9.727566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1808.539226 s ] [ CPU TIME: 125930.842360 s ] <<<<< ..
* Number of generators 1310550
.. >>>>> [ RES MEM : 4.297775 GB ] [ VIRT MEM : 9.727566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1808.542479 s ] [ CPU TIME: 125931.076448 s ] <<<<< ..
* Number of selectors 1310550
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1551395
* Number of fragmented tasks 16159
* Number of threads for PT2 72
* Memory (Gb) 14.20534853078425
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5617388681 0.143E-02 0.5919285685 0.0198449012 200.7864
4 -209.5628954707 0.167E-02 0.6000823333 0.0200155254 221.1612
6 -209.5631380451 0.967E-03 0.6013145907 0.0200829113 255.2648
8 -209.5651969270 0.157E-02 0.6137021153 0.0204344919 281.4668
9 -209.5652062904 0.134E-02 0.6146964419 0.0204061188 301.5812
10 -209.5656869076 0.129E-02 0.6178583175 0.0204827651 316.8653
13 -209.5655178427 0.109E-02 0.6176385708 0.0204304281 333.4293
14 -209.5655454780 0.102E-02 0.6177217332 0.0204356243 349.2138
15 -209.5653535763 0.964E-03 0.6164901233 0.0204084296 356.3587
17 -209.5654141852 0.847E-03 0.6169818511 0.0204141954 374.4442
18 -209.5656166641 0.766E-03 0.6183719045 0.0204445209 388.2913
19 -209.5656886252 0.728E-03 0.6191174665 0.0204455549 411.9466
22 -209.5657018057 0.609E-03 0.6185101028 0.0204769069 440.6260
24 -209.5657944030 0.560E-03 0.6193107518 0.0204811960 448.0022
27 -209.5656676405 0.563E-03 0.6181054207 0.0204745199 492.5335
28 -209.5655422991 0.557E-03 0.6172350681 0.0204555021 520.2343
29 -209.5654196106 0.551E-03 0.6165569647 0.0204325906 525.6245
30 -209.5653532464 0.536E-03 0.6159877925 0.0204260849 533.6352
33 -209.5653315197 0.527E-03 0.6160148295 0.0204150595 544.8477
34 -209.5655230920 0.531E-03 0.6169252860 0.0204574229 579.3084
37 -209.5656288660 0.491E-03 0.6176698750 0.0204714262 582.4252
41 -209.5656467755 0.459E-03 0.6178149735 0.0204733655 624.0642
43 -209.5657074709 0.442E-03 0.6182801750 0.0204777798 656.8846
47 -209.5656974289 0.432E-03 0.6180687946 0.0204806534 680.5283
49 -209.5656183215 0.418E-03 0.6174764929 0.0204708886 705.2812
50 -209.5656922841 0.398E-03 0.6178569533 0.0204855655 708.5243
52 -209.5658092555 0.393E-03 0.6186775428 0.0205014052 711.7042
56 -209.5659462533 0.361E-03 0.6193087533 0.0205315516 749.1194
63 -209.5658854656 0.352E-03 0.6191489808 0.0205136228 791.4373
69 -209.5657954893 0.330E-03 0.6188492050 0.0204905171 805.8366
76 -209.5658060399 0.298E-03 0.6186044739 0.0205023068 820.8122
77 -209.5658431526 0.297E-03 0.6188487544 0.0205078400 827.2153
80 -209.5658322995 0.285E-03 0.6187330370 0.0205069857 832.7772
81 -209.5658426320 0.281E-03 0.6186849801 0.0205114468 851.7369
83 -209.5658318294 0.276E-03 0.6186940545 0.0205073416 886.9260
91 -209.5657418296 0.267E-03 0.6181589793 0.0204908916 892.1082
92 -209.5657752889 0.266E-03 0.6184173889 0.0204953814 902.7292
95 -209.5658231307 0.264E-03 0.6187974287 0.0205006173 927.2707
97 -209.5658391451 0.259E-03 0.6189626194 0.0205013234 936.5992
100 -209.5658427244 0.254E-03 0.6188298675 0.0205056420 965.7753
103 -209.5657986837 0.239E-03 0.6184890431 0.0205006447 972.3499
104 -209.5657785503 0.237E-03 0.6183427458 0.0204978109 975.9022
113 -209.5657112034 0.229E-03 0.6182648459 0.0204768351 1003.4813
119 -209.5658025658 0.228E-03 0.6187099653 0.0204955405 1012.9617
120 -209.5657893236 0.226E-03 0.6186836669 0.0204918123 1050.3943
133 -209.5658476964 0.210E-03 0.6191915044 0.0204974511 1073.3252
134 -209.5658713824 0.210E-03 0.6193447614 0.0205010401 1102.5118
145 -209.5658904940 0.195E-03 0.6192288262 0.0205112064 1109.0046
147 -209.5659038778 0.195E-03 0.6193035873 0.0205136199 1127.3767
148 -209.5659717776 0.205E-03 0.6196612152 0.0205264333 1139.7125
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.233601 GB ] [ VIRT MEM : 10.549572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2953.209118 s ] [ CPU TIME: 207541.810587 s ] <<<<< ..
* Number of generators 1310550
.. >>>>> [ RES MEM : 5.233601 GB ] [ VIRT MEM : 10.549572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2953.212369 s ] [ CPU TIME: 207542.044350 s ] <<<<< ..
* Number of selectors 1310550
* 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 0.8531043531875234
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45581487
# PT2 -0.11021497 0.00019830
# rPT2 -0.10799731 0.00019431
#
# E+PT2 -209.56602984 0.00019830
# E+rPT2 -209.56381218 0.00019431
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.647624281381970E-003
E = -209.455814865951
Variance = 0.620060948521357
PT norm = 0.143298391142798
PT2 = -0.110214972666846
rPT2 = -0.107997309591210
E+PT2 = -209.566029838618 +/- 1.983040060964041E-004
E+rPT2 = -209.563812175542 +/- 1.943138815114253E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.246958808205
Vee = 230.285201496035
Vecp = 0.000000000000000E+000
T = 209.230366496434
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1106 -209.56894054
-0.1145 -209.58553313
-0.1241 -209.58430494
-0.1424 -209.58861146
-0.1752 -209.58622317
-0.2194 -209.58519693
-0.2709 -209.58448824
=========== ===================
* Number of unique beta determinants 301328
* Number of unique alpha determinants 310371
.. >>>>> [ RES MEM : 5.171112 GB ] [ VIRT MEM : 10.833946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3019.031369 s ] [ CPU TIME: 212151.728948 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) 4.393571183085442
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4558148671 0.003648 0.276E-03
2 -209.4570671509 0.004055 0.109E-04
3 -209.4570891931 0.004089 0.268E-05
4 -209.4570921613 0.004114 0.184E-06
5 -209.4570926313 0.004130 0.318E-07
6 -209.4570927055 0.004136 0.617E-08
7 -209.4570927201 0.004139 0.108E-08
8 -209.4570927227 0.004140 0.152E-09
9 -209.4570927231 0.004140 0.240E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.411610 GB ] [ VIRT MEM : 13.644806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3585.873086 s ] [ CPU TIME: 251414.694475 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.067982 GB ] [ VIRT MEM : 10.713642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3586.119200 s ] [ CPU TIME: 251421.575387 s ] <<<<< ..
* Energy of state 1 -209.4570927231060
* S^2 of state 1 0.4140011028997756E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.083103 GB ] [ VIRT MEM : 10.728207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3618.263694 s ] [ CPU TIME: 251884.467106 s ] <<<<< ..
* Number of generators 2620477
.. >>>>> [ RES MEM : 5.083103 GB ] [ VIRT MEM : 10.728207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3618.269814 s ] [ CPU TIME: 251884.906629 s ] <<<<< ..
* Number of selectors 2620477
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.4570927231060
.. >>>>> [ RES MEM : 5.366985 GB ] [ VIRT MEM : 11.013687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3619.890035 s ] [ CPU TIME: 251985.926776 s ] <<<<< ..
* Number of generators 2620477
.. >>>>> [ RES MEM : 5.366985 GB ] [ VIRT MEM : 11.013687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3619.896120 s ] [ CPU TIME: 251986.364032 s ] <<<<< ..
* Number of selectors 2620477
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3026409
* Number of fragmented tasks 16260
* Number of threads for PT2 72
* Memory (Gb) 20.89085017066449
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5635799856 0.180E-02 0.6011378008 0.0197910160 319.5978
4 -209.5634296760 0.144E-02 0.6017324156 0.0197251973 363.4788
5 -209.5635795406 0.112E-02 0.6010954586 0.0197874264 426.8431
6 -209.5637130838 0.997E-03 0.6010732273 0.0198353595 449.3194
7 -209.5643409876 0.106E-02 0.6047576212 0.0199439731 496.2797
8 -209.5642215492 0.918E-03 0.6029635599 0.0199591166 515.4208
9 -209.5640220781 0.863E-03 0.6001220908 0.0199755607 537.0557
11 -209.5650979437 0.143E-02 0.6051026072 0.0202004697 591.9871
13 -209.5655578766 0.134E-02 0.6078641818 0.0202799562 629.0427
14 -209.5655438501 0.126E-02 0.6074746115 0.0202865382 636.7972
15 -209.5655301661 0.117E-02 0.6079047114 0.0202684574 695.5441
17 -209.5657666696 0.106E-02 0.6087629170 0.0203289154 735.5051
18 -209.5658895546 0.103E-02 0.6100752853 0.0203358923 748.8563
19 -209.5657254747 0.984E-03 0.6095650868 0.0202925498 752.3261
20 -209.5658324923 0.939E-03 0.6102465762 0.0203066898 843.8149
21 -209.5657954262 0.888E-03 0.6105593030 0.0202829651 850.6712
24 -209.5660588631 0.795E-03 0.6128604861 0.0203072178 865.5870
25 -209.5660075289 0.764E-03 0.6128047145 0.0202941458 887.8471
27 -209.5658112294 0.766E-03 0.6115003959 0.0202653474 930.5101
28 -209.5657999174 0.738E-03 0.6116889163 0.0202536410 967.3630
29 -209.5658538461 0.714E-03 0.6119527482 0.0202639179 975.5943
30 -209.5659804197 0.702E-03 0.6126675986 0.0202845675 1025.4041
32 -209.5658813960 0.664E-03 0.6121395016 0.0202653008 1075.3945
34 -209.5659093324 0.593E-03 0.6122237946 0.0202737949 1110.5532
35 -209.5658108213 0.584E-03 0.6115531308 0.0202589112 1116.1853
38 -209.5657921503 0.539E-03 0.6114598704 0.0202536615 1162.8551
40 -209.5660549686 0.525E-03 0.6132202636 0.0202906583 1197.5972
41 -209.5661242631 0.517E-03 0.6134508183 0.0203083751 1244.3301
43 -209.5660591670 0.489E-03 0.6132339931 0.0202927744 1314.8036
47 -209.5660725852 0.442E-03 0.6135061315 0.0202889269 1335.9921
50 -209.5661411791 0.420E-03 0.6141459298 0.0202916947 1350.2377
51 -209.5662809928 0.410E-03 0.6151380482 0.0203112974 1367.0511
54 -209.5663645298 0.392E-03 0.6156640077 0.0203265673 1396.6501
55 -209.5663657614 0.383E-03 0.6155433432 0.0203310822 1407.3407
58 -209.5664542128 0.376E-03 0.6164353989 0.0203373152 1444.2902
62 -209.5663768750 0.359E-03 0.6158668033 0.0203258571 1476.8251
65 -209.5662740953 0.340E-03 0.6152290747 0.0203091305 1515.9570
69 -209.5663467984 0.325E-03 0.6155551865 0.0203232697 1532.1686
71 -209.5663103638 0.317E-03 0.6153654914 0.0203157997 1541.1820
74 -209.5662520945 0.301E-03 0.6149959520 0.0203079427 1606.5800
76 -209.5662892379 0.295E-03 0.6154206057 0.0203082105 1641.6552
77 -209.5663359562 0.295E-03 0.6157649212 0.0203138927 1647.6051
78 -209.5662941324 0.295E-03 0.6155219184 0.0203067988 1670.1068
82 -209.5663064192 0.280E-03 0.6157148864 0.0203034737 1672.0726
83 -209.5662839130 0.278E-03 0.6155801928 0.0202993802 1684.4520
84 -209.5663475075 0.282E-03 0.6159125661 0.0203110570 1773.5541
91 -209.5663655533 0.262E-03 0.6159563125 0.0203152282 1818.1496
100 -209.5663385248 0.236E-03 0.6159552969 0.0203054576 1836.6382
101 -209.5663393582 0.234E-03 0.6159726478 0.0203049599 1860.3913
104 -209.5662735065 0.224E-03 0.6154650199 0.0202973390 1865.5615
105 -209.5662372752 0.225E-03 0.6152041799 0.0202925472 1879.6072
109 -209.5662697182 0.218E-03 0.6154101324 0.0202973670 1916.3751
110 -209.5662979601 0.218E-03 0.6155456015 0.0203028154 1927.7355
111 -209.5662943466 0.219E-03 0.6156023480 0.0203001685 1981.7560
118 -209.5663227906 0.219E-03 0.6156331672 0.0203097797 1992.4061
122 -209.5662377022 0.206E-03 0.6151485995 0.0202952795 1997.5674
123 -209.5662520515 0.205E-03 0.6151987961 0.0202993406 2088.0551
124 -209.5662574047 0.203E-03 0.6152514975 0.0202995593 2124.9431
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.904469 GB ] [ VIRT MEM : 11.245041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5754.915990 s ] [ CPU TIME: 402146.115125 s ] <<<<< ..
* Number of generators 2620477
.. >>>>> [ RES MEM : 5.904469 GB ] [ VIRT MEM : 11.245041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5754.922246 s ] [ CPU TIME: 402146.558488 s ] <<<<< ..
* Number of selectors 2620477
* 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 0.8545247823392358
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45709272
# PT2 -0.10916468 0.00020349
# rPT2 -0.10699278 0.00019944
#
# E+PT2 -209.56625740 0.00020349
# E+rPT2 -209.56408550 0.00019944
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.140011028997756E-003
E = -209.457092723106
Variance = 0.615251497483903
PT norm = 0.142476521936680
PT2 = -0.109164681557885
rPT2 = -0.106992775369265
E+PT2 = -209.566257404664 +/- 2.034927644208966E-004
E+rPT2 = -209.564085498475 +/- 1.994441363474416E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.247493573157
Vee = 230.282031921467
Vecp = 0.000000000000000E+000
T = 209.232792978800
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1080 -209.59319708
-0.1106 -209.57452581
-0.1145 -209.58477597
-0.1241 -209.58417585
-0.1424 -209.58820544
-0.1752 -209.58617859
-0.2194 -209.58523471
=========== ===================
* Number of unique beta determinants 554739
* Number of unique alpha determinants 569175
.. >>>>> [ RES MEM : 5.972836 GB ] [ VIRT MEM : 12.006214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5925.420249 s ] [ CPU TIME: 413959.642597 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) 8.634680867195129
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4570927246 0.004140 0.257E-03
2 -209.4582907362 0.004515 0.955E-05
3 -209.4583132437 0.004546 0.252E-05
4 -209.4583159263 0.004564 0.178E-06
5 -209.4583163655 0.004572 0.246E-07
6 -209.4583164395 0.004575 0.526E-08
7 -209.4583164535 0.004577 0.103E-08
8 -209.4583164560 0.004578 0.147E-09
9 -209.4583164565 0.004578 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.098690 GB ] [ VIRT MEM : 18.295204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7426.544455 s ] [ CPU TIME: 517573.865390 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.254971 GB ] [ VIRT MEM : 12.277611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7427.046265 s ] [ CPU TIME: 517580.962971 s ] <<<<< ..
* Energy of state 1 -209.4583164564673
* S^2 of state 1 0.4577817482636400E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.280785 GB ] [ VIRT MEM : 12.301811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7490.307056 s ] [ CPU TIME: 518414.500152 s ] <<<<< ..
* Number of generators 5239014
.. >>>>> [ RES MEM : 6.280785 GB ] [ VIRT MEM : 12.301811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7490.319179 s ] [ CPU TIME: 518415.371164 s ] <<<<< ..
* Number of selectors 5239014
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -209.4583164564673
.. >>>>> [ RES MEM : 7.121002 GB ] [ VIRT MEM : 13.144913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7493.908006 s ] [ CPU TIME: 518595.157770 s ] <<<<< ..
* Number of generators 5239014
.. >>>>> [ RES MEM : 7.121002 GB ] [ VIRT MEM : 13.144913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7493.919589 s ] [ CPU TIME: 518595.169265 s ] <<<<< ..
* Number of selectors 5239014
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 5912556
* Number of fragmented tasks 16368
* Number of threads for PT2 72
* Memory (Gb) 21.16667869605124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5633416868 0.202E-03 0.5917033630 0.0195500303 587.8588
4 -209.5642653915 0.913E-03 0.5989756359 0.0196668524 669.2350
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.398750 GB ] [ VIRT MEM : 13.521935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8183.326087 s ] [ CPU TIME: 566221.162846 s ] <<<<< ..
* Number of generators 5239014
.. >>>>> [ RES MEM : 8.398750 GB ] [ VIRT MEM : 13.521935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8183.337743 s ] [ CPU TIME: 566221.174416 s ] <<<<< ..
* Number of selectors 5239014
* Number of comb teeth 100
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8583636564541977
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45831646
# PT2 -0.10594894 0.00091255
# rPT2 -0.10390544 0.00089495
#
# E+PT2 -209.56426539 0.00091255
# E+rPT2 -209.56222190 0.00089495
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.577817482636400E-003
E = -209.458316456467
Variance = 0.598975635898443
PT norm = 0.140238555304934
PT2 = -0.105948935043686
rPT2 = -0.103905442051916
E+PT2 = -209.564265391511 +/- 9.125490962317686E-004
E+rPT2 = -209.562221898519 +/- 8.949482804989187E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.248323360975
Vee = 230.279108683904
Vecp = 0.000000000000000E+000
T = 209.235322270820
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1070 -209.49950169
-0.1080 -209.51667512
-0.1106 -209.53978493
-0.1145 -209.56331643
-0.1241 -209.57590378
-0.1424 -209.58434320
-0.1752 -209.58441303
=========== ===================
* Number of unique beta determinants 1218955
* Number of unique alpha determinants 1186690
.. >>>>> [ RES MEM : 8.621357 GB ] [ VIRT MEM : 15.757160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9235.322659 s ] [ CPU TIME: 639244.013510 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485548
* Number of threads for diagonalization 72
* Memory(Gb) 17.50707568228245
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4583164270 0.004578 0.771E-04
2 -209.4586534683 0.004682 0.234E-05
3 -209.4586619144 0.004692 0.424E-06
4 -209.4586625011 0.004700 0.740E-07
5 -209.4586626159 0.004703 0.484E-08
6 -209.4586626295 0.004703 0.709E-09
7 -209.4586626314 0.004704 0.191E-09
8 -209.4586626318 0.004704 0.224E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.688225 GB ] [ VIRT MEM : 28.625374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17640.546381 s ] [ CPU TIME: 1223058.642262 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.469776 GB ] [ VIRT MEM : 16.594109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17641.546494 s ] [ CPU TIME: 1223065.246030 s ] <<<<< ..
* Energy of state 1 -209.4586626318092
* S^2 of state 1 0.4703925840774972E-02
* Saved determinants 10485548
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.445869 GB ] [ VIRT MEM : 14.561615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17776.009618 s ] [ CPU TIME: 1224801.500108 s ] <<<<< ..
* Number of generators 6714139
.. >>>>> [ RES MEM : 8.445869 GB ] [ VIRT MEM : 14.561615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17776.024617 s ] [ CPU TIME: 1224802.577754 s ] <<<<< ..
* Number of selectors 6714139
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4586626318092
.. >>>>> [ RES MEM : 9.826073 GB ] [ VIRT MEM : 16.114697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17781.249752 s ] [ CPU TIME: 1225018.606358 s ] <<<<< ..
* Number of generators 6714139
.. >>>>> [ RES MEM : 9.826073 GB ] [ VIRT MEM : 16.114697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17781.264034 s ] [ CPU TIME: 1225018.620548 s ] <<<<< ..
* Number of selectors 6714139
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 7509086
* Number of fragmented tasks 16393
* Number of threads for PT2 72
* Memory (Gb) 21.60143097687513
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5664658734 0.104E-02 0.6068967242 0.0200415111 893.6256
4 -209.5668088532 0.802E-03 0.6088562723 0.0201034195 1015.6464
5 -209.5665113379 0.690E-03 0.6065214194 0.0200681603 1205.3907
6 -209.5669003639 0.754E-03 0.6104024294 0.0200895732 1340.8102
7 -209.5672541118 0.731E-03 0.6136926912 0.0201152643 1482.1569
8 -209.5667692380 0.756E-03 0.6106299122 0.0200358483 1697.2287
9 -209.5667914864 0.641E-03 0.6102684876 0.0200609941 1830.0682
10 -209.5664500634 0.671E-03 0.6069939837 0.0200402133 1888.4073
11 -209.5664412311 0.630E-03 0.6073057773 0.0200251520 1962.6332
12 -209.5667032651 0.633E-03 0.6089036059 0.0200747175 2037.8586
13 -209.5668104640 0.592E-03 0.6093800425 0.0200940038 2079.5057
14 -209.5671964563 0.692E-03 0.6112549807 0.0201782199 2225.2727
15 -209.5671443634 0.646E-03 0.6111039927 0.0201632966 2331.2968
16 -209.5671200586 0.604E-03 0.6107954631 0.0201672201 2338.1796
17 -209.5670904308 0.567E-03 0.6107546762 0.0201594839 2401.9356
18 -209.5668860604 0.589E-03 0.6092433429 0.0201316666 2486.7775
19 -209.5667449077 0.575E-03 0.6087419519 0.0200970911 2590.2387
20 -209.5667445346 0.545E-03 0.6093556931 0.0200797343 2711.2566
21 -209.5665867319 0.515E-03 0.6085733736 0.0200468898 2761.3087
22 -209.5664384582 0.514E-03 0.6072582022 0.0200354479 2808.3291
23 -209.5663504999 0.498E-03 0.6067995429 0.0200172898 2858.1818
24 -209.5664660008 0.491E-03 0.6079813597 0.0200229502 2941.1696
25 -209.5661953599 0.545E-03 0.6061237619 0.0199830632 2945.4130
26 -209.5662366636 0.522E-03 0.6064534995 0.0199904400 3016.5766
27 -209.5662203062 0.503E-03 0.6066464735 0.0199807563 3091.9206
28 -209.5663954596 0.516E-03 0.6076157984 0.0200109882 3239.0617
29 -209.5662732492 0.512E-03 0.6069863291 0.0199867123 3353.1306
30 -209.5663683775 0.504E-03 0.6074599301 0.0200067173 3412.4172
31 -209.5663408599 0.477E-03 0.6073392163 0.0200023983 3452.3785
32 -209.5663962887 0.465E-03 0.6077564720 0.0200098836 3579.5227
33 -209.5665512204 0.477E-03 0.6087475034 0.0200336238 3642.5618
34 -209.5664731239 0.458E-03 0.6082807662 0.0200219609 3733.1092
35 -209.5664934350 0.445E-03 0.6083418864 0.0200281839 3816.4536
36 -209.5664134561 0.440E-03 0.6079412657 0.0200122691 3870.9689
37 -209.5664362906 0.428E-03 0.6081105315 0.0200150312 3877.9478
39 -209.5664158200 0.422E-03 0.6082824168 0.0200032899 3955.3125
40 -209.5665124827 0.423E-03 0.6089612992 0.0200162073 3992.7277
41 -209.5666486412 0.435E-03 0.6098451306 0.0200376910 4078.9919
42 -209.5668273799 0.461E-03 0.6107242625 0.0200749333 4227.5244
43 -209.5668862939 0.454E-03 0.6110393790 0.0200866053 4266.6411
44 -209.5667478043 0.464E-03 0.6101857368 0.0200627596 4283.3242
45 -209.5667771428 0.448E-03 0.6101916856 0.0200726586 4384.7879
47 -209.5666610629 0.436E-03 0.6096202993 0.0200511632 4447.3067
48 -209.5666432891 0.430E-03 0.6094188412 0.0200517316 4530.3676
49 -209.5665309666 0.436E-03 0.6086680955 0.0200344633 4578.7687
50 -209.5664804401 0.430E-03 0.6083108469 0.0200270730 4644.9292
51 -209.5664470312 0.422E-03 0.6081625535 0.0200197491 4703.7308
54 -209.5662832465 0.400E-03 0.6072008581 0.0199914131 4762.3307
55 -209.5661582812 0.412E-03 0.6064240106 0.0199709801 4776.6226
56 -209.5661174551 0.407E-03 0.6061141302 0.0199656834 4822.7463
58 -209.5663343350 0.398E-03 0.6075377161 0.0199987665 4873.5346
60 -209.5663774494 0.386E-03 0.6078358843 0.0200054917 4912.2157
61 -209.5663261254 0.383E-03 0.6075416064 0.0199964546 4983.2186
62 -209.5663223650 0.377E-03 0.6074318304 0.0199983290 4986.4508
63 -209.5663146913 0.371E-03 0.6074679114 0.0199947679 5013.1393
64 -209.5663306902 0.365E-03 0.6075296423 0.0199985785 5020.8331
65 -209.5663543927 0.343E-03 0.6078862788 0.0199961588 5080.4626
68 -209.5664327153 0.338E-03 0.6085085481 0.0200054635 5092.6456
69 -209.5663697746 0.339E-03 0.6081613664 0.0199934232 5187.1906
72 -209.5664605229 0.331E-03 0.6087056760 0.0200086147 5225.8016
74 -209.5665128673 0.325E-03 0.6090774058 0.0200157472 5306.6584
76 -209.5664047905 0.316E-03 0.6084269125 0.0199983865 5359.9226
77 -209.5664145596 0.312E-03 0.6085519903 0.0199984962 5397.5060
78 -209.5663844819 0.310E-03 0.6083756537 0.0199932854 5431.4069
80 -209.5663440865 0.310E-03 0.6080587808 0.0199882822 5529.9389
81 -209.5663798491 0.297E-03 0.6083818939 0.0199916707 5572.2592
84 -209.5662622771 0.294E-03 0.6077071568 0.0199700718 5651.0263
86 -209.5663029049 0.289E-03 0.6078269101 0.0199803283 5719.0739
89 -209.5662507540 0.279E-03 0.6074987869 0.0199717526 5720.7446
90 -209.5662197227 0.278E-03 0.6073377408 0.0199656857 5750.2086
91 -209.5661979200 0.276E-03 0.6072716656 0.0199596771 5824.4177
92 -209.5662502354 0.278E-03 0.6076537941 0.0199667545 5883.8812
95 -209.5662961333 0.276E-03 0.6079653434 0.0199734396 5892.7892
96 -209.5662767926 0.272E-03 0.6078681798 0.0199691339 5971.0309
97 -209.5662114303 0.277E-03 0.6073961976 0.0199602024 5997.8817
100 -209.5663247609 0.301E-03 0.6081080573 0.0199795729 6093.5651
103 -209.5663142809 0.295E-03 0.6080003696 0.0199794561 6104.3756
104 -209.5662376541 0.282E-03 0.6075174092 0.0199668340 6177.4323
105 -209.5662304628 0.279E-03 0.6074627824 0.0199660046 6194.9500
107 -209.5662105259 0.274E-03 0.6073583306 0.0199619126 6205.8878
109 -209.5662242767 0.270E-03 0.6075114817 0.0199623947 6239.7994
110 -209.5662289307 0.267E-03 0.6075535569 0.0199625136 6295.6453
111 -209.5661979957 0.267E-03 0.6073939683 0.0199565133 6319.2816
112 -209.5661644650 0.266E-03 0.6072029109 0.0199505920 6354.5460
113 -209.5662449145 0.258E-03 0.6075140000 0.0199696540 6377.0968
114 -209.5662264035 0.256E-03 0.6073534210 0.0199681686 6461.3250
115 -209.5662627470 0.257E-03 0.6075431203 0.0199751243 6498.1506
120 -209.5663168319 0.252E-03 0.6079490395 0.0199820837 6545.1952
122 -209.5663028158 0.248E-03 0.6078283215 0.0199805668 6549.6206
123 -209.5663266544 0.247E-03 0.6079511984 0.0199850364 6602.4506
124 -209.5663622748 0.241E-03 0.6082241751 0.0199892164 6676.7819
129 -209.5663599238 0.232E-03 0.6082309822 0.0199876216 6689.6669
131 -209.5663605952 0.229E-03 0.6082121023 0.0199885041 6713.6045
134 -209.5663519743 0.228E-03 0.6080764067 0.0199900375 6738.0832
135 -209.5663642057 0.227E-03 0.6081459071 0.0199923067 6776.7490
137 -209.5663389386 0.224E-03 0.6079932009 0.0199880689 6833.2338
138 -209.5663798657 0.226E-03 0.6082292879 0.0199954432 6860.8577
141 -209.5663931770 0.225E-03 0.6083600132 0.0199965252 6884.5579
142 -209.5664190156 0.225E-03 0.6084830905 0.0200017168 6890.1705
143 -209.5664426001 0.223E-03 0.6086183598 0.0200064400 6932.8271
144 -209.5664426940 0.221E-03 0.6086033140 0.0200066113 6943.8312
145 -209.5664600101 0.220E-03 0.6087390076 0.0200086517 6950.8198
146 -209.5664405266 0.220E-03 0.6086302785 0.0200051919 6952.4473
147 -209.5664032073 0.221E-03 0.6083869691 0.0199991399 6979.2516
148 -209.5663997546 0.220E-03 0.6083762506 0.0199982759 7026.1428
149 -209.5663779009 0.220E-03 0.6082109842 0.0199954570 7046.1689
151 -209.5663655343 0.213E-03 0.6081668870 0.0199918634 7054.4467
152 -209.5663608105 0.212E-03 0.6081183538 0.0199913786 7075.8328
153 -209.5663656361 0.210E-03 0.6081227086 0.0199930646 7098.9165
154 -209.5663808601 0.209E-03 0.6082551122 0.0199945459 7133.4645
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753513 GB ] [ VIRT MEM : 17.928596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24944.570431 s ] [ CPU TIME: 1730237.381729 s ] <<<<< ..
* Number of generators 6714139
.. >>>>> [ RES MEM : 12.753513 GB ] [ VIRT MEM : 17.928596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24944.586059 s ] [ CPU TIME: 1730237.396699 s ] <<<<< ..
* Number of selectors 6714139
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8564453078895538
Summary at N_det = 10485548
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45866263
# PT2 -0.10771823 0.00020938
# rPT2 -0.10560667 0.00020528
#
# E+PT2 -209.56638086 0.00020938
# E+rPT2 -209.56426930 0.00020528
# ============ =============================
N_det = 10485548
N_states = 1
* State 1
< S^2 > = 4.703925840774972E-003
E = -209.458662631809
Variance = 0.608255112228670
PT norm = 0.141402071662803
PT2 = -0.107718228275412
rPT2 = -0.105606670850850
E+PT2 = -209.566380860085 +/- 2.093835502061177E-004
E+rPT2 = -209.564269302660 +/- 2.052790880635695E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.248395021983
Vee = 230.278175226999
Vecp = 0.000000000000000E+000
T = 209.235981213390
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1039 -209.43717321
-0.1070 -209.49747709
-0.1080 -209.52396521
-0.1106 -209.54721738
-0.1145 -209.56745631
-0.1241 -209.57736113
-0.1424 -209.58472412
=========== ===================
* Number of unique beta determinants 1997522
* Number of unique alpha determinants 1987348
.. >>>>> [ RES MEM : 13.301788 GB ] [ VIRT MEM : 21.874657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27929.554624 s ] [ CPU TIME: 1935594.774838 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971078
* Number of threads for diagonalization 72
* Memory(Gb) 33.71302841231227
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4586626320 0.004704 0.370E-03
2 -209.4604700754 0.005411 0.153E-04
3 -209.4605018348 0.005455 0.419E-05
4 -209.4605060653 0.005477 0.126E-06
5 -209.4605064730 0.005480 0.212E-07
6 -209.4605065219 0.005482 0.489E-08
7 -209.4605065353 0.005484 0.113E-08
8 -209.4605065387 0.005485 0.197E-09
9 -209.4605065393 0.005485 0.449E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 32.682007 GB ] [ VIRT MEM : 45.937172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54508.006503 s ] [ CPU TIME: 3766197.995990 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.151257 GB ] [ VIRT MEM : 21.718403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54509.973018 s ] [ CPU TIME: 3766205.203231 s ] <<<<< ..
* Energy of state 1 -209.4605065392817
* S^2 of state 1 0.5485057769700238E-02
* Saved determinants 20971078
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.426041 GB ] [ VIRT MEM : 17.576771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54778.551203 s ] [ CPU TIME: 3769433.373312 s ] <<<<< ..
* Number of generators 17197615
.. >>>>> [ RES MEM : 12.426041 GB ] [ VIRT MEM : 17.576771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54778.590001 s ] [ CPU TIME: 3769436.159831 s ] <<<<< ..
* Number of selectors 17197615
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4605065392817
.. >>>>> [ RES MEM : 16.059734 GB ] [ VIRT MEM : 21.208942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54792.892910 s ] [ CPU TIME: 3770011.195626 s ] <<<<< ..
* Number of generators 17197615
.. >>>>> [ RES MEM : 16.059734 GB ] [ VIRT MEM : 21.208942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54792.930346 s ] [ CPU TIME: 3770011.232910 s ] <<<<< ..
* Number of selectors 17197615
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 17995791
* Number of fragmented tasks 16502
* Number of threads for PT2 72
* Memory (Gb) 22.66658635828644
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5661795264 0.123E-02 0.5955633137 0.0196365510 1560.8421
4 -209.5661466413 0.767E-03 0.5957719724 0.0196401170 1885.2092
5 -209.5652418548 0.109E-02 0.5888602017 0.0195236099 2308.7829
6 -209.5656653755 0.996E-03 0.5926811397 0.0195631341 2641.8093
7 -209.5667942226 0.144E-02 0.5994365057 0.0197621294 2944.4868
8 -209.5667492764 0.125E-02 0.6002945756 0.0197167373 3271.4721
9 -209.5672438349 0.118E-02 0.6021847015 0.0198383791 3525.1601
10 -209.5671213764 0.106E-02 0.6005047864 0.0198457201 3737.9672
11 -209.5672610439 0.101E-02 0.6016653889 0.0198610755 3757.5531
12 -209.5672584079 0.920E-03 0.6012671970 0.0198698184 4041.6171
13 -209.5675755883 0.904E-03 0.6038482810 0.0199026935 4143.3902
14 -209.5678019522 0.864E-03 0.6046914412 0.0199559737 4435.7104
15 -209.5674247929 0.890E-03 0.6020748661 0.0199039645 4643.6734
16 -209.5676491490 0.862E-03 0.6027761230 0.0199640601 4682.7018
17 -209.5678529668 0.835E-03 0.6039360935 0.0199989679 4803.5590
18 -209.5674556076 0.846E-03 0.6017499668 0.0199246910 4933.8492
19 -209.5672564657 0.824E-03 0.6006830398 0.0198850502 5257.6685
20 -209.5671668043 0.787E-03 0.6003940038 0.0198600968 5465.7676
21 -209.5670306818 0.716E-03 0.5995951873 0.0198338822 5567.2661
22 -209.5671203706 0.688E-03 0.6002333482 0.0198472306 5676.9145
23 -209.5673203187 0.688E-03 0.6012619679 0.0198870790 5810.0394
24 -209.5675694933 0.705E-03 0.6028745039 0.0199261280 5956.3616
25 -209.5675528909 0.676E-03 0.6028927174 0.0199207064 5990.6267
27 -209.5674934795 0.631E-03 0.6023815751 0.0199155543 6302.8032
28 -209.5675751444 0.613E-03 0.6030998409 0.0199213894 6497.6539
29 -209.5673867795 0.621E-03 0.6021107573 0.0198842962 6704.2312
30 -209.5672856403 0.609E-03 0.6017043442 0.0198596166 6914.5542
31 -209.5672650599 0.585E-03 0.6016805070 0.0198548464 6960.5242
32 -209.5673234350 0.569E-03 0.6023292922 0.0198545187 7206.9872
33 -209.5672503588 0.556E-03 0.6019523982 0.0198385563 7297.5644
34 -209.5670816555 0.555E-03 0.6010902251 0.0198045138 7549.2491
35 -209.5671225850 0.540E-03 0.6010718078 0.0198182121 7677.5671
36 -209.5672546048 0.541E-03 0.6021373952 0.0198326460 7810.5382
37 -209.5671240643 0.543E-03 0.6012173811 0.0198129926 7889.2271
39 -209.5669415481 0.533E-03 0.6001563804 0.0197793485 7968.2819
40 -209.5669827638 0.521E-03 0.6002991401 0.0197881414 8070.4112
41 -209.5669168217 0.512E-03 0.5997916553 0.0197820167 8201.9242
42 -209.5669442038 0.495E-03 0.5998629684 0.0197905504 8341.9432
43 -209.5670266817 0.491E-03 0.6002721338 0.0198067671 8640.0524
45 -209.5670014910 0.469E-03 0.6000284100 0.0198045436 8782.5152
47 -209.5669071006 0.437E-03 0.5997327583 0.0197807163 8997.9741
48 -209.5669189680 0.428E-03 0.5998176306 0.0197823612 9037.4596
49 -209.5668064263 0.434E-03 0.5990827124 0.0197650054 9154.1967
50 -209.5668915821 0.434E-03 0.5997514560 0.0197751321 9310.8772
52 -209.5667336949 0.416E-03 0.5988246106 0.0197488281 9477.4101
54 -209.5668658502 0.437E-03 0.5997442828 0.0197689033 9535.2779
55 -209.5669402277 0.430E-03 0.6002373814 0.0197801566 9566.2563
56 -209.5669271106 0.423E-03 0.6001250294 0.0197798546 9676.6372
58 -209.5670553519 0.418E-03 0.6010623907 0.0197962387 9744.7449
59 -209.5669752988 0.419E-03 0.6004459808 0.0197868680 9855.5445
60 -209.5669348532 0.413E-03 0.6002476306 0.0197783755 9930.9536
62 -209.5668649336 0.403E-03 0.5998895204 0.0197642255 9944.3812
63 -209.5668347194 0.397E-03 0.5998283851 0.0197552491 10194.4862
67 -209.5669957070 0.417E-03 0.6007829624 0.0197815295 10326.8011
69 -209.5670594750 0.411E-03 0.6011894265 0.0197908067 10337.3811
70 -209.5670489662 0.406E-03 0.6011572558 0.0197879533 10401.9452
71 -209.5670998779 0.403E-03 0.6014859223 0.0197962681 10589.9243
73 -209.5670630268 0.393E-03 0.6014040659 0.0197858065 10693.7542
74 -209.5670621445 0.388E-03 0.6013958250 0.0197860606 10719.3391
75 -209.5671224040 0.387E-03 0.6017563119 0.0197965945 10763.5772
76 -209.5671501927 0.383E-03 0.6019700637 0.0198002681 10792.9541
77 -209.5672350278 0.388E-03 0.6024542275 0.0198152390 10940.3742
78 -209.5672478331 0.383E-03 0.6025726138 0.0198161420 10954.0632
79 -209.5671998358 0.380E-03 0.6024140947 0.0198052691 11017.5981
80 -209.5672282169 0.376E-03 0.6026640048 0.0198078194 11095.4871
81 -209.5672098269 0.372E-03 0.6025966783 0.0198034922 11219.3742
83 -209.5672399393 0.364E-03 0.6027601700 0.0198092121 11280.8021
84 -209.5671957561 0.362E-03 0.6025059832 0.0198009587 11338.1491
85 -209.5671988292 0.354E-03 0.6025526329 0.0198005285 11394.2374
86 -209.5672164349 0.351E-03 0.6026626961 0.0198031155 11483.7371
88 -209.5672066267 0.343E-03 0.6028136930 0.0197959305 11554.7382
89 -209.5672032964 0.339E-03 0.6028148732 0.0197948572 11652.4781
90 -209.5671815885 0.336E-03 0.6026356714 0.0197922534 11760.5948
91 -209.5671964407 0.332E-03 0.6027235357 0.0197947782 11781.0651
93 -209.5672117348 0.325E-03 0.6029664526 0.0197934853 11794.9791
94 -209.5672200060 0.322E-03 0.6030331397 0.0197942613 11892.6610
95 -209.5672474648 0.316E-03 0.6033552299 0.0197936310 12013.1801
96 -209.5671794995 0.320E-03 0.6028867795 0.0197835467 12058.5881
98 -209.5670953766 0.321E-03 0.6023707425 0.0197694573 12222.2616
100 -209.5671581671 0.318E-03 0.6027794233 0.0197789768 12259.9981
101 -209.5671427622 0.315E-03 0.6027303537 0.0197748531 12291.3706
104 -209.5670486504 0.307E-03 0.6020961250 0.0197605230 12414.4621
105 -209.5670646604 0.305E-03 0.6021902197 0.0197632053 12484.6411
106 -209.5671252514 0.308E-03 0.6025805558 0.0197726833 12557.9411
107 -209.5670928120 0.307E-03 0.6024263275 0.0197659066 12653.5892
110 -209.5671242611 0.305E-03 0.6027237267 0.0197684967 12691.8637
111 -209.5671249342 0.302E-03 0.6027861920 0.0197670056 12705.8155
112 -209.5671283686 0.294E-03 0.6027592631 0.0197697425 12826.6002
114 -209.5670825815 0.292E-03 0.6024027169 0.0197644709 12837.9283
115 -209.5670644963 0.290E-03 0.6023740893 0.0197593127 13022.8992
118 -209.5670916709 0.285E-03 0.6026036502 0.0197618112 13030.1231
119 -209.5671075684 0.283E-03 0.6027540814 0.0197628481 13121.5554
122 -209.5671237921 0.285E-03 0.6029209327 0.0197647366 13151.2882
123 -209.5670846012 0.276E-03 0.6027157898 0.0197569495 13192.0772
124 -209.5670553909 0.276E-03 0.6025319257 0.0197521157 13286.3841
125 -209.5670546308 0.273E-03 0.6024912213 0.0197527669 13364.3544
126 -209.5670378543 0.272E-03 0.6023798275 0.0197500019 13426.9121
127 -209.5670588936 0.270E-03 0.6024888294 0.0197539458 13437.7478
128 -209.5670696769 0.269E-03 0.6025970061 0.0197544234 13491.1421
131 -209.5671032588 0.267E-03 0.6027919210 0.0197604021 13554.9557
132 -209.5671306405 0.272E-03 0.6029182622 0.0197656688 13569.3111
133 -209.5671182601 0.271E-03 0.6028768070 0.0197625933 13574.5435
134 -209.5671166723 0.269E-03 0.6028641423 0.0197626715 13628.1842
135 -209.5670972137 0.267E-03 0.6027752304 0.0197585379 13629.9026
136 -209.5670933345 0.265E-03 0.6027473351 0.0197579042 13711.9632
137 -209.5671195094 0.265E-03 0.6029512219 0.0197610483 13822.2456
139 -209.5671088498 0.261E-03 0.6028390586 0.0197603342 13860.5741
141 -209.5670819719 0.259E-03 0.6026544069 0.0197562831 13887.4104
142 -209.5671130752 0.259E-03 0.6028218264 0.0197624321 13908.9533
143 -209.5670998134 0.255E-03 0.6026820174 0.0197615705 13984.7630
144 -209.5670893590 0.253E-03 0.6026279761 0.0197592731 14028.1157
146 -209.5670868555 0.250E-03 0.6026110538 0.0197585620 14053.5032
147 -209.5670918502 0.249E-03 0.6026422409 0.0197593558 14094.1702
148 -209.5671152693 0.248E-03 0.6028598241 0.0197613680 14137.7913
149 -209.5671072513 0.247E-03 0.6028181691 0.0197595874 14192.9772
151 -209.5670745384 0.240E-03 0.6026421099 0.0197533907 14256.1914
152 -209.5670694236 0.238E-03 0.6026257543 0.0197522114 14301.6572
153 -209.5670837242 0.237E-03 0.6027095181 0.0197549581 14386.1742
154 -209.5670500742 0.238E-03 0.6024984780 0.0197494846 14395.7612
155 -209.5670346933 0.237E-03 0.6023948087 0.0197471704 14458.8591
156 -209.5670384622 0.235E-03 0.6024414944 0.0197469918 14495.7471
157 -209.5670449505 0.235E-03 0.6024349248 0.0197491316 14526.1656
158 -209.5670351493 0.234E-03 0.6024267902 0.0197461701 14578.7061
159 -209.5670402993 0.232E-03 0.6024656797 0.0197466847 14609.6131
160 -209.5670487322 0.231E-03 0.6025159939 0.0197481124 14642.6022
161 -209.5670403657 0.230E-03 0.6024778139 0.0197462039 14671.4791
162 -209.5670273372 0.229E-03 0.6023877735 0.0197442714 14688.6502
163 -209.5670651761 0.230E-03 0.6025686141 0.0197522176 14736.0162
165 -209.5670795513 0.228E-03 0.6026839889 0.0197539180 14824.3222
167 -209.5670458667 0.224E-03 0.6024168379 0.0197499378 14835.0939
168 -209.5670381309 0.223E-03 0.6023813175 0.0197482668 14868.2192
169 -209.5670326075 0.221E-03 0.6023209824 0.0197480752 14911.1361
170 -209.5670484171 0.221E-03 0.6024238730 0.0197504274 14964.5328
171 -209.5670523193 0.219E-03 0.6023961039 0.0197526499 14983.5097
172 -209.5670460030 0.218E-03 0.6023359751 0.0197522593 15067.3842
173 -209.5670661129 0.217E-03 0.6024321372 0.0197566397 15069.0351
174 -209.5670726144 0.215E-03 0.6024534038 0.0197583060 15123.0419
175 -209.5670676982 0.214E-03 0.6024579827 0.0197564011 15163.6584
176 -209.5670541248 0.213E-03 0.6023879081 0.0197538078 15190.9991
177 -209.5670441058 0.212E-03 0.6023334745 0.0197517609 15224.0349
178 -209.5670284703 0.212E-03 0.6022494192 0.0197487860 15272.0346
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.962368 GB ] [ VIRT MEM : 26.108738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70132.103464 s ] [ CPU TIME: 4863182.071911 s ] <<<<< ..
* Number of generators 17197615
.. >>>>> [ RES MEM : 19.962368 GB ] [ VIRT MEM : 26.108738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70132.139218 s ] [ CPU TIME: 4863182.107520 s ] <<<<< ..
* Number of selectors 17197615
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8581608094449101
Summary at N_det = 20971078
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46050654
# PT2 -0.10650312 0.00020960
# rPT2 -0.10444083 0.00020554
#
# E+PT2 -209.56700965 0.00020960
# E+rPT2 -209.56494737 0.00020554
# ============ =============================
N_det = 20971078
N_states = 1
* State 1
< S^2 > = 5.485057769700238E-003
E = -209.460506539282
Variance = 0.602121694995933
PT norm = 0.140520318888882
PT2 = -0.106503115221551
rPT2 = -0.104440830752981
E+PT2 = -209.567009654503 +/- 2.095983662028739E-004
E+rPT2 = -209.564947370035 +/- 2.055397858096275E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.248471987510
Vee = 230.273175398009
Vecp = 0.000000000000000E+000
T = 209.239214100435
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1056 -209.62569148
-0.1039 -209.46811096
-0.1070 -209.52903916
-0.1080 -209.54843134
-0.1106 -209.56034162
-0.1145 -209.57336587
-0.1241 -209.57947039
=========== ===================
* Number of unique beta determinants 2973839
* Number of unique alpha determinants 2973798
.. >>>>> [ RES MEM : 23.847279 GB ] [ VIRT MEM : 33.912140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80351.888676 s ] [ CPU TIME: 5560674.323102 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942153
* Number of threads for diagonalization 72
* Memory(Gb) 64.40913020074368
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4605065401 0.005485 0.798E-03
2 -209.4643819069 0.006969 0.551E-04
3 -209.4644592313 0.007038 0.103E-04
4 -209.4644722532 0.007079 0.301E-06
5 -209.4644732849 0.007078 0.868E-07
6 -209.4644734491 0.007073 0.147E-07
7 -209.4644734970 0.007070 0.310E-08
8 -209.4644735067 0.007068 0.613E-09
9 -209.4644735083 0.007068 0.102E-09
10 -209.4644735086 0.007068 0.141E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.474369 GB ] [ VIRT MEM : 82.037155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181530.422856 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.537983 GB ] [ VIRT MEM : 33.599636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181534.385676 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -209.4644735085626
* S^2 of state 1 0.7068274099424948E-02
* Saved determinants 41942153
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.224598 GB ] [ VIRT MEM : 27.309685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182049.525833 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 38166596
.. >>>>> [ RES MEM : 22.224598 GB ] [ VIRT MEM : 27.309685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182049.608716 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 38166596
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4644735085626
.. >>>>> [ RES MEM : 29.478733 GB ] [ VIRT MEM : 34.565384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182081.106131 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 38166596
.. >>>>> [ RES MEM : 29.478733 GB ] [ VIRT MEM : 34.565384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182081.185164 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 38166596
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 38970041
* Number of fragmented tasks 16696
* Number of threads for PT2 72
* Memory (Gb) 24.79695318982005
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5692147069 0.216E-02 0.6005942827 0.0191238237 2892.8115
4 -209.5684581897 0.160E-02 0.5967148124 0.0189943752 3607.9428
5 -209.5675968760 0.155E-02 0.5923201247 0.0188279643 4259.6708
6 -209.5680308926 0.129E-02 0.5942760043 0.0189220657 4954.5856
7 -209.5678915372 0.109E-02 0.5911379053 0.0189804100 5507.4018
8 -209.5672731143 0.110E-02 0.5875100880 0.0188982064 6213.5855
9 -209.5670413595 0.966E-03 0.5855824759 0.0188752017 6801.0224
10 -209.5669433287 0.866E-03 0.5850152210 0.0188598462 7225.0545
11 -209.5670871029 0.785E-03 0.5845817168 0.0189257194 7311.9582
12 -209.5674781637 0.819E-03 0.5866726563 0.0190010876 7850.6482
13 -209.5671789470 0.812E-03 0.5850149230 0.0189419902 8103.8503
14 -209.5670147926 0.782E-03 0.5840547588 0.0189073170 8551.9002
15 -209.5670360723 0.727E-03 0.5835818504 0.0189288063 9011.8027
16 -209.5671255323 0.686E-03 0.5842231705 0.0189446472 9207.1319
18 -209.5670175622 0.638E-03 0.5834828071 0.0189238188 9579.5518
19 -209.5669385956 0.609E-03 0.5826736046 0.0189204612 10077.2005
20 -209.5668185734 0.590E-03 0.5818500026 0.0189003848 10617.9045
21 -209.5668369462 0.560E-03 0.5819784209 0.0189003714 10813.2899
22 -209.5669064093 0.538E-03 0.5823961632 0.0189111914 11010.4655
23 -209.5668473362 0.517E-03 0.5816864953 0.0189132165 11239.9219
24 -209.5671484363 0.581E-03 0.5833800105 0.0189675396 11444.2794
25 -209.5673654245 0.599E-03 0.5850152969 0.0189964296 11557.0263
26 -209.5673270992 0.553E-03 0.5848407339 0.0189862327 11624.0553
27 -209.5673691494 0.534E-03 0.5852617823 0.0189868961 12116.6772
28 -209.5673876417 0.514E-03 0.5853875648 0.0189901569 12558.2012
29 -209.5675028669 0.510E-03 0.5858596667 0.0190155374 13015.8405
30 -209.5676026783 0.502E-03 0.5864282769 0.0190306858 13441.4490
31 -209.5676810613 0.511E-03 0.5872751949 0.0190341092 13569.1902
32 -209.5677969728 0.508E-03 0.5879627032 0.0190536427 13968.4298
33 -209.5678532418 0.495E-03 0.5883250514 0.0190644893 14259.2203
34 -209.5676976023 0.481E-03 0.5872257912 0.0190442440 14625.4997
35 -209.5677844675 0.475E-03 0.5877014107 0.0190609080 14900.5345
36 -209.5676075292 0.495E-03 0.5867254134 0.0190262965 15405.5372
38 -209.5674103228 0.471E-03 0.5854042756 0.0189941683 15545.1202
40 -209.5675511733 0.459E-03 0.5861506991 0.0190194266 15769.6044
41 -209.5675298169 0.450E-03 0.5861955050 0.0190118411 16109.0223
42 -209.5674899393 0.441E-03 0.5860122365 0.0190041313 16433.8764
43 -209.5673716507 0.447E-03 0.5852877100 0.0189844404 16791.5582
44 -209.5673848064 0.437E-03 0.5853399301 0.0189865688 16976.7174
45 -209.5674020851 0.427E-03 0.5854396941 0.0189906888 17110.0483
46 -209.5673156641 0.422E-03 0.5850840138 0.0189718341 17345.7243
47 -209.5673612920 0.416E-03 0.5853577628 0.0189792449 17599.3153
48 -209.5673320510 0.408E-03 0.5851365837 0.0189748195 17840.9586
50 -209.5672882498 0.394E-03 0.5849982486 0.0189636591 18085.8168
51 -209.5673136816 0.389E-03 0.5851628526 0.0189685825 18367.0385
52 -209.5672883793 0.383E-03 0.5849774717 0.0189660300 18384.8503
53 -209.5674232555 0.399E-03 0.5858335337 0.0189883068 18627.1194
54 -209.5672946887 0.412E-03 0.5848277436 0.0189718150 18715.9705
55 -209.5673002656 0.406E-03 0.5847401054 0.0189759920 18899.9367
56 -209.5673453497 0.401E-03 0.5849609040 0.0189843625 19119.4911
58 -209.5674550376 0.396E-03 0.5856888932 0.0190003959 19209.3651
59 -209.5674950411 0.391E-03 0.5861515552 0.0190018346 19241.9642
60 -209.5674563991 0.386E-03 0.5859229812 0.0189952326 19447.1293
61 -209.5673763163 0.388E-03 0.5853722747 0.0189831308 19666.2534
63 -209.5673715704 0.367E-03 0.5852089175 0.0189868315 19875.0547
64 -209.5672929192 0.370E-03 0.5847531838 0.0189728602 20038.4360
65 -209.5672494058 0.366E-03 0.5846643775 0.0189616621 20115.0434
67 -209.5673815224 0.368E-03 0.5854664463 0.0189827361 20231.2657
68 -209.5673869431 0.362E-03 0.5855306251 0.0189821366 20407.5574
69 -209.5673529437 0.359E-03 0.5853536881 0.0189753247 20441.6793
70 -209.5673654963 0.354E-03 0.5854695654 0.0189766435 20543.3528
71 -209.5673351220 0.350E-03 0.5852761483 0.0189720923 20707.5122
72 -209.5673137781 0.346E-03 0.5851912814 0.0189664700 20860.4812
73 -209.5673877735 0.340E-03 0.5855003758 0.0189825517 20992.1842
74 -209.5673762190 0.336E-03 0.5854769752 0.0189792517 21096.2614
75 -209.5674692626 0.344E-03 0.5858991874 0.0189990504 21349.6153
77 -209.5674764187 0.341E-03 0.5859459157 0.0189992057 21506.6224
78 -209.5674897815 0.337E-03 0.5860113589 0.0190012777 21629.0012
79 -209.5674495862 0.332E-03 0.5857288007 0.0189963398 21841.0854
80 -209.5674379058 0.328E-03 0.5856040584 0.0189959677 21893.2174
81 -209.5674468171 0.324E-03 0.5855492768 0.0190002986 22086.7464
82 -209.5674172428 0.321E-03 0.5853499434 0.0189955316 22108.0593
83 -209.5673679861 0.321E-03 0.5850207762 0.0189879631 22328.4965
85 -209.5674390953 0.327E-03 0.5855177671 0.0189968230 22664.2404
87 -209.5674935599 0.321E-03 0.5857895088 0.0190069179 22747.0990
88 -209.5674499369 0.321E-03 0.5855324328 0.0189993554 22857.7211
90 -209.5674304479 0.315E-03 0.5854570137 0.0189946019 23142.7874
91 -209.5673808653 0.315E-03 0.5851448016 0.0189866329 23159.6276
92 -209.5673949477 0.312E-03 0.5851800401 0.0189898507 23231.2809
93 -209.5674365102 0.311E-03 0.5854651657 0.0189956091 23362.8683
94 -209.5674394548 0.308E-03 0.5855842992 0.0189937934 23611.9695
95 -209.5674640976 0.306E-03 0.5858262093 0.0189950549 23698.0004
97 -209.5674370648 0.301E-03 0.5856683954 0.0189908134 23808.8063
98 -209.5674163248 0.299E-03 0.5855872032 0.0189863085 24042.1359
100 -209.5674760623 0.296E-03 0.5858038388 0.0189999392 24241.1593
101 -209.5674860011 0.293E-03 0.5858532337 0.0190020240 24258.6353
103 -209.5675384567 0.281E-03 0.5862610896 0.0190088384 24297.8694
104 -209.5675383660 0.279E-03 0.5863195941 0.0190072067 24474.2185
105 -209.5675479301 0.276E-03 0.5864207931 0.0190077853 24684.3332
106 -209.5676062578 0.280E-03 0.5867947591 0.0190169649 24741.6336
107 -209.5676045134 0.277E-03 0.5867458283 0.0190184900 24906.6851
108 -209.5676275384 0.275E-03 0.5868653190 0.0190231545 24936.1939
110 -209.5676276834 0.272E-03 0.5869208493 0.0190218588 24971.4443
111 -209.5676046964 0.270E-03 0.5867578337 0.0190185328 25105.7278
112 -209.5675957890 0.270E-03 0.5865774448 0.0190216255 25304.5259
114 -209.5676104268 0.265E-03 0.5865878080 0.0190261371 25384.7443
115 -209.5676072021 0.263E-03 0.5865798851 0.0190250326 25518.2154
116 -209.5676375908 0.262E-03 0.5867473013 0.0190309299 25623.2634
117 -209.5676239031 0.260E-03 0.5867113760 0.0190272419 25690.2863
118 -209.5676504546 0.260E-03 0.5868459056 0.0190325733 25789.6773
119 -209.5676770328 0.259E-03 0.5869467575 0.0190386590 25878.5615
120 -209.5676473993 0.258E-03 0.5867138205 0.0190349661 25883.3414
121 -209.5676265113 0.254E-03 0.5865589615 0.0190321773 25941.5446
122 -209.5675892405 0.255E-03 0.5863277964 0.0190262777 25974.1451
123 -209.5675663895 0.254E-03 0.5861874016 0.0190224277 26101.0303
124 -209.5675641127 0.252E-03 0.5862170537 0.0190210439 26268.9558
125 -209.5675768581 0.250E-03 0.5862396978 0.0190243819 26383.4692
126 -209.5675772612 0.248E-03 0.5862868638 0.0190233477 26515.4763
127 -209.5676233735 0.250E-03 0.5865213093 0.0190320725 26572.2115
128 -209.5676011598 0.249E-03 0.5863935608 0.0190278542 26635.6824
129 -209.5676164514 0.248E-03 0.5864945601 0.0190303782 26684.0913
131 -209.5676531418 0.247E-03 0.5866519173 0.0190380161 26787.5334
132 -209.5676450996 0.243E-03 0.5865782994 0.0190375361 26802.0141
133 -209.5676413025 0.241E-03 0.5865073215 0.0190381739 26833.1606
134 -209.5676304314 0.239E-03 0.5864478451 0.0190361698 26979.5194
135 -209.5676212834 0.238E-03 0.5864410336 0.0190332923 26988.3635
136 -209.5676069912 0.236E-03 0.5863498100 0.0190308743 27087.7705
137 -209.5675840249 0.236E-03 0.5862038261 0.0190272257 27225.4864
138 -209.5675762820 0.234E-03 0.5861495741 0.0190264352 27312.4426
139 -209.5675833650 0.232E-03 0.5861631974 0.0190281196 27332.2693
140 -209.5676003042 0.231E-03 0.5862664903 0.0190308296 27364.9205
141 -209.5675872091 0.230E-03 0.5861861565 0.0190283259 27465.9354
142 -209.5675866477 0.228E-03 0.5861348969 0.0190295656 27524.8264
143 -209.5675903088 0.229E-03 0.5861332490 0.0190310677 27693.6582
144 -209.5675762275 0.228E-03 0.5860235046 0.0190293292 27708.5728
145 -209.5675835612 0.226E-03 0.5861012480 0.0190295986 27732.2405
146 -209.5676062865 0.226E-03 0.5862121651 0.0190341279 27815.6803
147 -209.5675807075 0.226E-03 0.5860639554 0.0190295995 27966.6239
148 -209.5675999151 0.225E-03 0.5861304162 0.0190342494 28010.6905
149 -209.5675625627 0.225E-03 0.5857495503 0.0190323569 28098.7195
150 -209.5675276482 0.226E-03 0.5855569726 0.0190259846 28134.7081
151 -209.5675100866 0.226E-03 0.5854383669 0.0190232435 28214.2233
152 -209.5674983868 0.224E-03 0.5853568957 0.0190217366 28343.0993
153 -209.5674990145 0.223E-03 0.5853379122 0.0190224483 28453.3013
154 -209.5674888069 0.222E-03 0.5852681448 0.0190211347 28520.5468
155 -209.5674843849 0.220E-03 0.5851976913 0.0190214355 28740.2852
156 -209.5674756658 0.218E-03 0.5851854965 0.0190187370 28743.2815
157 -209.5674881717 0.217E-03 0.5852309374 0.0190216277 28818.9686
158 -209.5674773452 0.216E-03 0.5851575600 0.0190198468 28830.3965
159 -209.5674617632 0.215E-03 0.5850886187 0.0190165173 28908.5345
160 -209.5674517958 0.214E-03 0.5850392830 0.0190144267 29018.7422
161 -209.5674398051 0.213E-03 0.5849703127 0.0190121949 29025.3530
162 -209.5674508526 0.212E-03 0.5849931370 0.0190152089 29119.2856
163 -209.5674649252 0.211E-03 0.5850517567 0.0190182521 29228.6283
165 -209.5674269979 0.212E-03 0.5847399674 0.0190141506 29321.2454
167 -209.5673813330 0.212E-03 0.5844702588 0.0190066705 29378.3633
168 -209.5673776641 0.211E-03 0.5844625277 0.0190057254 29493.5224
169 -209.5673747859 0.210E-03 0.5844732128 0.0190047833 29558.9103
170 -209.5673497408 0.210E-03 0.5843327524 0.0190001083 29679.4514
171 -209.5673485637 0.204E-03 0.5843491240 0.0189990705 29761.5028
172 -209.5673778326 0.205E-03 0.5845343945 0.0190036824 29863.9214
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.444187 GB ] [ VIRT MEM : 53.553539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212091.077770 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 38166596
.. >>>>> [ RES MEM : 34.444187 GB ] [ VIRT MEM : 53.553539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212092.048527 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 38166596
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8629489739458742
Summary at N_det = 41942153
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46447351
# PT2 -0.10290432 0.00020515
# rPT2 -0.10098523 0.00020132
#
# E+PT2 -209.56737783 0.00020515
# E+rPT2 -209.56545874 0.00020132
# ============ =============================
N_det = 41942153
N_states = 1
* State 1
< S^2 > = 7.068274099424948E-003
E = -209.464473508563
Variance = 0.584534394467321
PT norm = 0.137853844209981
PT2 = -0.102904324013987
rPT2 = -0.100985232727826
E+PT2 = -209.567377832577 +/- 2.051464430229840E-004
E+rPT2 = -209.565458741290 +/- 2.013206100955090E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.248604680041
Vee = 230.262447217251
Vecp = 0.000000000000000E+000
T = 209.246108004443
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1044 -209.58040288
-0.1056 -209.58898648
-0.1039 -209.59233456
-0.1070 -209.58240288
-0.1080 -209.57993845
-0.1106 -209.57651054
-0.1145 -209.57959569
=========== ===================
* Number of unique beta determinants 4159215
* Number of unique alpha determinants 4179971
.. >>>>> [ RES MEM : 44.613445 GB ] [ VIRT MEM : 56.424255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250686.875127 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83884245
* Number of threads for diagonalization 72
* Memory(Gb) 123.5959740877151
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4644735083 0.007068 0.155E-02
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