4805 lines
237 KiB
Plaintext
4805 lines
237 KiB
Plaintext
Date: 05/12/2020 15:03:19
|
|
===============
|
|
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 : pyridine.localized
|
|
|
|
|
|
Task server running : tcp://172.28.0.40:41279
|
|
* mo_num 109
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.032058 s ] [ CPU TIME: 2.171461 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.053097 s ] [ CPU TIME: 3.536146 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
MO map initialized: 17973010
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.055995 s ] [ CPU TIME: 3.725128 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.057857 s ] [ CPU TIME: 3.846430 s ] <<<<< ..
|
|
|
|
AO map initialized : 22247785
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.080973 s ] [ CPU TIME: 5.338439 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.093057 s ] [ CPU TIME: 6.139063 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011532 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.098903 s ] [ CPU TIME: 6.478614 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.121121 s ] [ CPU TIME: 7.965050 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 11.486924 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.172506 s ] [ CPU TIME: 11.575942 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.328727 s ] [ CPU TIME: 20.577912 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.346599 s ] [ CPU TIME: 21.773412 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.358648 s ] [ CPU TIME: 22.590760 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.371029 s ] [ CPU TIME: 23.440784 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 -1.409999
|
|
C 6.000000 0.000000 1.193268 -0.698884
|
|
C 6.000000 0.000000 -1.193268 -0.698884
|
|
C 6.000000 0.000000 1.139840 0.691474
|
|
C 6.000000 0.000000 -1.139840 0.691474
|
|
N 7.000000 0.000000 0.000000 1.390566
|
|
H 1.000000 0.000000 0.000000 -2.490528
|
|
H 1.000000 0.000000 2.147235 -1.204542
|
|
H 1.000000 0.000000 -2.147235 -1.204542
|
|
H 1.000000 0.000000 2.053520 1.271833
|
|
H 1.000000 0.000000 -2.053520 1.271833
|
|
================ ============ ============ ============ ============
|
|
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 137.213602066040 MB
|
|
Number of AO integrals : 11653582
|
|
cpu time : 411.929651000000 s
|
|
wall time : 6.63149213790894 s ( x 62.1171890780362 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
Read mo_coef
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.148781 GB ] [ VIRT MEM : 5.218880 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.878886 s ] [ CPU TIME: 427.154277 s ] <<<<< ..
|
|
|
|
Buffers : 44.88361 MB / core
|
|
13.04348 % in 4.66967821121216 s 191.486778259277 MB
|
|
Molecular integrals provided:
|
|
Size of MO map 194.548511505127 MB
|
|
Number of MO integrals: 10182838
|
|
cpu time : 404.181533000000 s
|
|
wall time : 6.88084697723389 s ( x 58.7400845182698 )
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.698840 s ] [ CPU TIME: 828.663067 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.716064 s ] [ CPU TIME: 829.881727 s ] <<<<< ..
|
|
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 83886080
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.197731 s ] [ CPU TIME: 841.588085 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.198432 s ] [ CPU TIME: 841.588543 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.929039 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.562194 s ] [ CPU TIME: 844.943712 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.650383 s ] [ CPU TIME: 849.745432 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.651191 s ] [ CPU TIME: 849.803402 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 11.562714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.652251 s ] [ CPU TIME: 849.875435 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.654587 s ] [ CPU TIME: 850.040019 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.655383 s ] [ CPU TIME: 850.096926 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.672411 s ] [ CPU TIME: 851.303498 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.673186 s ] [ CPU TIME: 851.358882 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.325023 s ] [ CPU TIME: 890.636045 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.349819 s ] [ CPU TIME: 891.362963 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.374160 s ] [ CPU TIME: 892.967751 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.375280 s ] [ CPU TIME: 893.046516 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.394151 s ] [ CPU TIME: 893.911167 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.396197 s ] [ CPU TIME: 894.054685 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.408137 s ] [ CPU TIME: 894.892981 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.408948 s ] [ CPU TIME: 894.950191 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.422395 s ] [ CPU TIME: 895.889575 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.423175 s ] [ CPU TIME: 895.944634 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.423531 s ] [ CPU TIME: 895.969941 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 206.5219774047318
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.431973 s ] [ CPU TIME: 896.559562 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.405348 s ] [ CPU TIME: 912.093490 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.405994 s ] [ CPU TIME: 912.093973 s ] <<<<< ..
|
|
|
|
* Target maximum memory (GB) 2000
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.417325 s ] [ CPU TIME: 912.095102 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 9.792431 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.433750 s ] [ CPU TIME: 912.132101 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.7147189407605
|
|
* 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 : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.942063 s ] [ CPU TIME: 929.057962 s ] <<<<< ..
|
|
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.942961 s ] [ CPU TIME: 929.122351 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.943982 s ] [ CPU TIME: 929.195419 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.944356 s ] [ CPU TIME: 929.222638 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.944746 s ] [ CPU TIME: 929.250324 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
* Number of comb teeth 1
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.7147189407605
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
|
* Number of virtual MOs 0
|
|
* Number of active MOs 103
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.793991 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.245307 s ] [ CPU TIME: 947.261352 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33.009605 s ] [ CPU TIME: 960.179748 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.046355 s ] [ CPU TIME: 991.088696 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 : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.152824 s ] [ CPU TIME: 993.470958 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio -0.7870142308307779E-03
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.71471894
|
|
# PT2 -0.71182603 0.00000000
|
|
# rPT2 -0.59228055 0.00000000
|
|
#
|
|
# E+PT2 -247.42654497 0.00000000
|
|
# E+rPT2 -247.30699949 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 5
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -246.714718940761
|
|
Variance = 2.60336066484540
|
|
PT norm = 0.449265268639654
|
|
PT2 = -0.711826026067926
|
|
rPT2 = -0.592280546128269
|
|
E+PT2 = -247.426544966828 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.306999486889 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.154876 s ] [ CPU TIME: 993.616088 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 = 206.521977404732
|
|
Ven = -988.596123083592
|
|
Vee = 288.721985976723
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.637440761377
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.212638 s ] [ CPU TIME: 997.656107 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.226337 s ] [ CPU TIME: 998.621068 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.234141 s ] [ CPU TIME: 999.167118 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 9.793957 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41.275213 s ] [ CPU TIME: 1046.708209 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.7459814980835
|
|
* 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 : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42.894848 s ] [ CPU TIME: 1068.093683 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42.895229 s ] [ CPU TIME: 1068.121681 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.7459814980835
|
|
|
|
.. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.598829 s ] [ CPU TIME: 1099.611993 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.599113 s ] [ CPU TIME: 1099.612225 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) 0.6464452855288983E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
4 -247.4170300295 0.00 2.4971535945 0.1874869713 0.4784
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.990753 s ] [ CPU TIME: 1147.029415 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.991047 s ] [ CPU TIME: 1147.029657 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 0.5168144324304304E-01
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.74598150
|
|
# PT2 -0.67104853 0.00000000
|
|
# rPT2 -0.56509970 0.00000000
|
|
#
|
|
# E+PT2 -247.41703003 0.00000000
|
|
# E+rPT2 -247.31108120 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 5
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -246.745981498083
|
|
Variance = 2.49715359452625
|
|
PT norm = 0.432997657385317
|
|
PT2 = -0.671048531424469
|
|
rPT2 = -0.565099700158543
|
|
E+PT2 = -247.417030029508 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.311081198242 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.640635935951
|
|
Vee = 288.677638755429
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.695038277707
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5923 -247.39594147
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.231728 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 63.289832 s ] [ CPU TIME: 1200.326026 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.7803139469607
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 10
|
|
--------------------------------------------------------------------------------
|
|
* 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 : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 64.876583 s ] [ CPU TIME: 1218.100523 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 64.876979 s ] [ CPU TIME: 1218.128805 s ] <<<<< ..
|
|
|
|
* Number of selectors 10
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.7803139469607
|
|
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 67.519256 s ] [ CPU TIME: 1247.183959 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 67.519539 s ] [ CPU TIME: 1247.184191 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) 0.6518604978919029E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
9 -247.4128765522 0.00 2.3864023369 0.1748917614 0.9000
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.748983 s ] [ CPU TIME: 1297.222352 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.749268 s ] [ CPU TIME: 1297.222588 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 0.1079138413991778
|
|
|
|
Summary at N_det = 10
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.78031395
|
|
# PT2 -0.63256261 0.00000000
|
|
# rPT2 -0.53840075 0.00000000
|
|
#
|
|
# E+PT2 -247.41287655 0.00000000
|
|
# E+rPT2 -247.31871470 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 10
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -246.780313946961
|
|
Variance = 2.38640233689894
|
|
PT norm = 0.418200623389914
|
|
PT2 = -0.632562605237659
|
|
rPT2 = -0.538400749769408
|
|
E+PT2 = -247.412876552198 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.318714696730 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.684107632441
|
|
Vee = 288.630939786001
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.750876494747
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5651 -247.47264889
|
|
-0.5923 -247.43505664
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82.055524 s ] [ CPU TIME: 1351.200732 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.8087822744137
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 20
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 20
|
|
* Number of unique alpha determinants 20
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83.654727 s ] [ CPU TIME: 1373.188948 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83.655063 s ] [ CPU TIME: 1373.213027 s ] <<<<< ..
|
|
|
|
* Number of selectors 20
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.8087822744137
|
|
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 86.266984 s ] [ CPU TIME: 1401.867630 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
|
|
.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 86.267281 s ] [ CPU TIME: 1401.867877 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) 0.6626909226179123E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
19 -247.4107470773 0.00 2.2950212164 0.1650658625 0.5350
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95.671760 s ] [ CPU TIME: 1453.728958 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
|
|
.. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95.672048 s ] [ CPU TIME: 1453.729196 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 0.1533691551171734
|
|
|
|
Summary at N_det = 20
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.80878227
|
|
# PT2 -0.60196480 0.00000000
|
|
# rPT2 -0.51667878 0.00000000
|
|
#
|
|
# E+PT2 -247.41074708 0.00000000
|
|
# E+rPT2 -247.32546105 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 20
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -246.808782274414
|
|
Variance = 2.29502121642070
|
|
PT norm = 0.406282983282157
|
|
PT2 = -0.601964802931269
|
|
rPT2 = -0.516678775255821
|
|
E+PT2 = -247.410747077345 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.325461049670 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.681132208461
|
|
Vee = 288.573782432776
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.776590096540
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5384 -247.48592977
|
|
-0.5651 -247.47857874
|
|
-0.5923 -247.45224788
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.233929 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.923126 s ] [ CPU TIME: 1518.589479 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.8394840129949
|
|
* S^2 of state 1 0.5951895071286510E-02
|
|
* Saved determinants 40
|
|
--------------------------------------------------------------------------------
|
|
* 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 : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.575034 s ] [ CPU TIME: 1547.373499 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.575417 s ] [ CPU TIME: 1547.401179 s ] <<<<< ..
|
|
|
|
* Number of selectors 40
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.8394840129949
|
|
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 105.238395 s ] [ CPU TIME: 1583.375169 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
|
|
.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 105.238691 s ] [ CPU TIME: 1583.375413 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) 0.6843517720699310E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
39 -247.4126702351 0.00 2.2214251034 0.1547836219 0.6768
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 114.713966 s ] [ CPU TIME: 1659.460850 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
|
|
.. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 114.714252 s ] [ CPU TIME: 1659.461088 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 0.2002703929759493
|
|
|
|
Summary at N_det = 40
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.83948401
|
|
# PT2 -0.57318622 0.00000000
|
|
# rPT2 -0.49635812 0.00000000
|
|
#
|
|
# E+PT2 -247.41267024 0.00000000
|
|
# E+rPT2 -247.33584213 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 40
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.951895071286510E-003
|
|
E = -246.839484012995
|
|
Variance = 2.22142510337836
|
|
PT norm = 0.393425497241903
|
|
PT2 = -0.573186222121855
|
|
rPT2 = -0.496358115288025
|
|
E+PT2 = -247.412670235117 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.335842128283 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.662861125468
|
|
Vee = 288.503248157051
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.798151550690
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5167 -247.58941325
|
|
-0.5384 -247.53677425
|
|
-0.5651 -247.50936424
|
|
-0.5923 -247.48002217
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.234879 GB ] [ VIRT MEM : 36.681946 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 120.963112 s ] [ CPU TIME: 1736.617869 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.8793574554087
|
|
* S^2 of state 1 0.8524197507572608E-02
|
|
* Saved determinants 80
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 46
|
|
* Number of unique alpha determinants 45
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 122.586978 s ] [ CPU TIME: 1764.950997 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 122.587359 s ] [ CPU TIME: 1764.978891 s ] <<<<< ..
|
|
|
|
* Number of selectors 80
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.8793574554087
|
|
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 125.237919 s ] [ CPU TIME: 1801.256098 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
|
|
.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 125.238204 s ] [ CPU TIME: 1801.256330 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) 0.7276734709739685E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
70 -247.4009932301 0.752E-02 2.0960051102 0.1367929874 1.0783
|
|
76 -247.4128857630 0.00 2.1214222205 0.1408750353 1.1571
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 135.330430 s ] [ CPU TIME: 1915.162895 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
|
|
.. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 135.330731 s ] [ CPU TIME: 1915.163146 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 0.2598405673851218
|
|
|
|
Summary at N_det = 80
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.87935746
|
|
# PT2 -0.53352831 0.00000000
|
|
# rPT2 -0.46764833 0.00000000
|
|
#
|
|
# E+PT2 -247.41288576 0.00000000
|
|
# E+rPT2 -247.34700579 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 80
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 8.524197507572608E-003
|
|
E = -246.879357455409
|
|
Variance = 2.12142222053910
|
|
PT norm = 0.375333232335858
|
|
PT2 = -0.533528307640734
|
|
rPT2 = -0.467648332319287
|
|
E+PT2 = -247.412885763049 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.347005787728 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.683217618512
|
|
Vee = 288.442606246377
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.839276511995
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4964 -247.52884857
|
|
-0.5167 -247.55133069
|
|
-0.5384 -247.53837052
|
|
-0.5651 -247.52137816
|
|
-0.5923 -247.49807945
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.237614 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 140.620432 s ] [ CPU TIME: 1981.650125 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.9191428762994
|
|
* S^2 of state 1 0.9392805569886947E-02
|
|
* Saved determinants 160
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 92
|
|
* Number of unique alpha determinants 92
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 142.236608 s ] [ CPU TIME: 2009.840069 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 142.237003 s ] [ CPU TIME: 2009.868691 s ] <<<<< ..
|
|
|
|
* Number of selectors 160
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.9191428762994
|
|
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144.890183 s ] [ CPU TIME: 2046.159986 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
|
|
.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144.890468 s ] [ CPU TIME: 2046.160219 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) 0.8143168687820435E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
17 -247.3957548737 0.193E-01 1.9838951103 0.1217485800 1.0000
|
|
154 -247.4117746315 0.00 2.0045871902 0.1274081873 1.8711
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 155.538218 s ] [ CPU TIME: 2213.265950 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
|
|
.. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 155.538516 s ] [ CPU TIME: 2213.266197 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 0.3182283282708769
|
|
|
|
Summary at N_det = 160
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.91914288
|
|
# PT2 -0.49263176 0.00000000
|
|
# rPT2 -0.43695953 0.00000000
|
|
#
|
|
# E+PT2 -247.41177463 0.00000000
|
|
# E+rPT2 -247.35610241 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 160
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 9.392805569886947E-003
|
|
E = -246.919142876299
|
|
Variance = 2.00458719020662
|
|
PT norm = 0.356942834754954
|
|
PT2 = -0.492631755211012
|
|
rPT2 = -0.436959533173405
|
|
E+PT2 = -247.411774631510 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.356102409473 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.698101640664
|
|
Vee = 288.383470288247
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.873511071386
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4676 -247.48562379
|
|
-0.4964 -247.50536275
|
|
-0.5167 -247.52380624
|
|
-0.5384 -247.52348887
|
|
-0.5651 -247.51665343
|
|
-0.5923 -247.50188462
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.247181 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 160.922573 s ] [ CPU TIME: 2283.564966 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -246.9670998515947
|
|
* S^2 of state 1 0.1714976097041446E-01
|
|
* Saved determinants 320
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 143
|
|
* Number of unique alpha determinants 143
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162.548879 s ] [ CPU TIME: 2313.477464 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162.549278 s ] [ CPU TIME: 2313.506351 s ] <<<<< ..
|
|
|
|
* Number of selectors 320
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -246.9670998515947
|
|
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 165.217197 s ] [ CPU TIME: 2349.893042 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
|
|
.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 165.217489 s ] [ CPU TIME: 2349.893283 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) 0.9876036643981933E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.3123829412 0.113 1.6334035520 0.0827626487 1.1145
|
|
198 -247.4068680020 0.308E-02 1.8166658980 0.1122747976 2.1241
|
|
313 -247.4112722610 0.00 1.8566816863 0.1125168058 3.0156
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 180.086569 s ] [ CPU TIME: 2600.870216 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
|
|
.. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 180.086873 s ] [ CPU TIME: 2600.870471 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 0.3868682475665584
|
|
|
|
Summary at N_det = 320
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -246.96709985
|
|
# PT2 -0.44417241 0.00000000
|
|
# rPT2 -0.39925007 0.00000000
|
|
#
|
|
# E+PT2 -247.41127226 0.00000000
|
|
# E+rPT2 -247.36634992 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 320
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.714976097041446E-002
|
|
E = -246.967099851595
|
|
Variance = 1.85668168633089
|
|
PT norm = 0.335435248361839
|
|
PT2 = -0.444172409429614
|
|
rPT2 = -0.399250067141969
|
|
E+PT2 = -247.411272261024 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.366349918737 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.704412441018
|
|
Vee = 288.309512872512
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.905822312180
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4370 -247.47484572
|
|
-0.4676 -247.47922255
|
|
-0.4964 -247.49126493
|
|
-0.5167 -247.50475345
|
|
-0.5384 -247.50835351
|
|
-0.5651 -247.50704712
|
|
-0.5923 -247.49887677
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.259659 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 186.300054 s ] [ CPU TIME: 2690.282031 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.0238650279586
|
|
* S^2 of state 1 0.1332663193509388E-01
|
|
* Saved determinants 640
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 231
|
|
* Number of unique alpha determinants 231
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 188.894871 s ] [ CPU TIME: 2723.689808 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 188.895258 s ] [ CPU TIME: 2723.717789 s ] <<<<< ..
|
|
|
|
* Number of selectors 640
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -247.0238650279586
|
|
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 191.899956 s ] [ CPU TIME: 2766.406070 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
|
|
.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 191.900246 s ] [ CPU TIME: 2766.406308 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) 0.1334177255630493E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.3223379766 0.952E-01 1.4133550440 0.0706351698 1.6078
|
|
218 -247.4135648886 0.471E-02 1.6723819546 0.0963774684 2.6419
|
|
353 -247.4139093540 0.386E-02 1.6942932740 0.0958375382 3.6421
|
|
482 -247.4142674193 0.324E-02 1.7088861072 0.0955818225 4.6615
|
|
625 -247.4147360539 0.279E-02 1.7120390953 0.0956619805 5.6632
|
|
628 -247.4137723050 0.00 1.6968234124 0.0958091998 5.7130
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 207.225483 s ] [ CPU TIME: 3206.164781 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
|
|
.. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 207.225775 s ] [ CPU TIME: 3206.165031 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 0.4645322461750859
|
|
|
|
Summary at N_det = 640
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.02386503
|
|
# PT2 -0.38990728 0.00000000
|
|
# rPT2 -0.35581676 0.00000000
|
|
#
|
|
# E+PT2 -247.41377230 0.00000000
|
|
# E+rPT2 -247.37968179 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 640
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.332663193509388E-002
|
|
E = -247.023865027959
|
|
Variance = 1.69682341239086
|
|
PT norm = 0.309530612066970
|
|
PT2 = -0.389907277030425
|
|
rPT2 = -0.355816758153935
|
|
E+PT2 = -247.413772304989 +/- 0.000000000000000E+000
|
|
E+rPT2 = -247.379681786113 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.706540120723
|
|
Vee = 288.226604727203
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.934092960830
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3993 -247.48889985
|
|
-0.4370 -247.48300551
|
|
-0.4676 -247.48275547
|
|
-0.4964 -247.48857929
|
|
-0.5167 -247.49707482
|
|
-0.5384 -247.50051336
|
|
-0.5651 -247.50090054
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 348
|
|
* Number of unique beta determinants 348
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.279844 s ] [ CPU TIME: 3285.397811 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.292253 s ] [ CPU TIME: 3286.264153 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.293389 s ] [ CPU TIME: 3286.345588 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.297034 s ] [ CPU TIME: 3286.604266 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.297348 s ] [ CPU TIME: 3286.627865 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) 0.2850163727998734E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.0242702150 0.013455 0.158E-01
|
|
2 -247.0842644265 0.016670 0.215E-03
|
|
3 -247.0851038525 0.016940 0.151E-04
|
|
4 -247.0851527970 0.017036 0.266E-05
|
|
5 -247.0851557701 0.017026 0.247E-06
|
|
6 -247.0851562491 0.017036 0.959E-08
|
|
7 -247.0851562850 0.017034 0.429E-09
|
|
8 -247.0851562868 0.017033 0.203E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.369229 s ] [ CPU TIME: 3291.742986 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 213.369586 s ] [ CPU TIME: 3291.769919 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.0851562867512
|
|
* S^2 of state 1 0.1703338360605804E-01
|
|
* Saved determinants 1280
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 215.540900 s ] [ CPU TIME: 3339.147605 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 215.541286 s ] [ CPU TIME: 3339.175794 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* Number of comb teeth 53
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -247.0851562867512
|
|
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 218.579592 s ] [ CPU TIME: 3381.933983 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
|
|
.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 218.579922 s ] [ CPU TIME: 3381.934260 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* Number of comb teeth 53
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1280
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2027479410171509E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.4211019744 0.515E-03 1.5316878321 0.0794583224 2.7025
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 231.597602 s ] [ CPU TIME: 3654.593133 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
|
|
.. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 231.597909 s ] [ CPU TIME: 3654.593390 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* Number of comb teeth 53
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.5430571735686348
|
|
|
|
Summary at N_det = 1280
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.08515629
|
|
# PT2 -0.33604144 0.00034967
|
|
# rPT2 -0.31130398 0.00032393
|
|
#
|
|
# E+PT2 -247.42119773 0.00034967
|
|
# E+rPT2 -247.39646027 0.00032393
|
|
# ============ =============================
|
|
|
|
N_det = 1280
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.703338360605804E-002
|
|
E = -247.085156286751
|
|
Variance = 1.53288791707816
|
|
PT norm = 0.281893626518133
|
|
PT2 = -0.336041443985052
|
|
rPT2 = -0.311303979377852
|
|
E+PT2 = -247.421197730736 +/- 3.496709710835636E-004
|
|
E+rPT2 = -247.396460266129 +/- 3.239301780171892E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.719369235494
|
|
Vee = 288.145711792676
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.966523751335
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3558 -247.51380202
|
|
-0.3993 -247.50258032
|
|
-0.4370 -247.49510189
|
|
-0.4676 -247.49214628
|
|
-0.4964 -247.49392255
|
|
-0.5167 -247.49859091
|
|
-0.5384 -247.50066509
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 648
|
|
* Number of unique beta determinants 648
|
|
|
|
.. >>>>> [ RES MEM : 13.263828 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 236.969024 s ] [ CPU TIME: 3720.543712 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) 0.5433950573205948E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.0852576139 0.017061 0.162E-01
|
|
2 -247.1465840332 0.020779 0.207E-03
|
|
3 -247.1473732653 0.021220 0.135E-04
|
|
4 -247.1474132538 0.021274 0.358E-05
|
|
5 -247.1474179247 0.021218 0.471E-06
|
|
6 -247.1474187860 0.021228 0.194E-07
|
|
7 -247.1474188688 0.021230 0.136E-08
|
|
8 -247.1474188743 0.021230 0.849E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 237.013930 s ] [ CPU TIME: 3723.722661 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 237.014327 s ] [ CPU TIME: 3723.751125 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.1474188742779
|
|
* S^2 of state 1 0.2122996961277945E-01
|
|
* Saved determinants 2560
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 238.645260 s ] [ CPU TIME: 3754.060181 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 238.645664 s ] [ CPU TIME: 3754.088407 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* Number of comb teeth 68
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -247.1474188742779
|
|
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 241.316837 s ] [ CPU TIME: 3790.088587 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
|
|
.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 241.317129 s ] [ CPU TIME: 3790.088826 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* Number of comb teeth 68
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2560
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3413818478584289E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.4315572259 0.890E-03 1.3780854871 0.0638885439 4.6303
|
|
7 -247.4315360917 0.277E-03 1.3754815048 0.0639285801 5.6473
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 256.470231 s ] [ CPU TIME: 4269.694068 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
|
|
.. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 256.470559 s ] [ CPU TIME: 4269.694345 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* Number of comb teeth 68
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.6179951268519069
|
|
|
|
Summary at N_det = 2560
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.14741887
|
|
# PT2 -0.28426374 0.00027813
|
|
# rPT2 -0.26717939 0.00026141
|
|
#
|
|
# E+PT2 -247.43168261 0.00027813
|
|
# E+rPT2 -247.41459826 0.00026141
|
|
# ============ =============================
|
|
|
|
N_det = 2560
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.122996961277945E-002
|
|
E = -247.147418874278
|
|
Variance = 1.37690585931269
|
|
PT norm = 0.252870283742998
|
|
PT2 = -0.284263738321883
|
|
rPT2 = -0.267179385255389
|
|
E+PT2 = -247.431682612600 +/- 2.781263239417573E-004
|
|
E+rPT2 = -247.414598259533 +/- 2.614108316902389E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.730037895009
|
|
Vee = 288.062836059769
|
|
Vecp = 0.000000000000000E+000
|
|
T = 246.997805556231
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3113 -247.52442585
|
|
-0.3558 -247.51958706
|
|
-0.3993 -247.51148838
|
|
-0.4370 -247.50475275
|
|
-0.4676 -247.50105609
|
|
-0.4964 -247.50083999
|
|
-0.5167 -247.50318288
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1134
|
|
* Number of unique beta determinants 1133
|
|
|
|
.. >>>>> [ RES MEM : 13.283848 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 261.818822 s ] [ CPU TIME: 4336.714382 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) 0.1026475057005882E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.1474403657 0.021225 0.155E-01
|
|
2 -247.2097453049 0.018593 0.322E-03
|
|
3 -247.2110438410 0.019358 0.318E-04
|
|
4 -247.2111151575 0.019333 0.680E-05
|
|
5 -247.2111230530 0.019423 0.372E-06
|
|
6 -247.2111239824 0.019423 0.195E-07
|
|
7 -247.2111240700 0.019417 0.217E-08
|
|
8 -247.2111240799 0.019414 0.180E-09
|
|
9 -247.2111240806 0.019414 0.140E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 261.907359 s ] [ CPU TIME: 4342.977015 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 261.907774 s ] [ CPU TIME: 4343.006721 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.2111240806406
|
|
* S^2 of state 1 0.1941409315843108E-01
|
|
* Saved determinants 5120
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 263.650731 s ] [ CPU TIME: 4374.850182 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
|
|
.. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 263.651130 s ] [ CPU TIME: 4374.879063 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* Number of comb teeth 83
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -247.2111240806406
|
|
|
|
.. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 266.318460 s ] [ CPU TIME: 4410.923210 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
|
|
.. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 266.318773 s ] [ CPU TIME: 4410.923468 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* Number of comb teeth 83
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5120
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.6186451911926270E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.4472128213 0.174E-03 1.2212418174 0.0502657749 8.4004
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 284.817733 s ] [ CPU TIME: 5094.862363 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
|
|
.. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 284.818033 s ] [ CPU TIME: 5094.862612 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* Number of comb teeth 83
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.6872791653455508
|
|
|
|
Summary at N_det = 5120
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.21112408
|
|
# PT2 -0.23702131 0.00032070
|
|
# rPT2 -0.22565878 0.00030533
|
|
#
|
|
# E+PT2 -247.44814539 0.00032070
|
|
# E+rPT2 -247.43678286 0.00030533
|
|
# ============ =============================
|
|
|
|
N_det = 5120
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.941409315843108E-002
|
|
E = -247.211124080641
|
|
Variance = 1.23080037216105
|
|
PT norm = 0.224394161237860
|
|
PT2 = -0.237021312838892
|
|
rPT2 = -0.225658775288849
|
|
E+PT2 = -247.448145393479 +/- 3.207004480273665E-004
|
|
E+rPT2 = -247.436782855929 +/- 3.053264260063879E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.733351443787
|
|
Vee = 287.974838473303
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.025411485111
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2672 -247.55735307
|
|
-0.3113 -247.54197923
|
|
-0.3558 -247.53312059
|
|
-0.3993 -247.52443588
|
|
-0.4370 -247.51734127
|
|
-0.4676 -247.51284201
|
|
-0.4964 -247.51115565
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 2055
|
|
* Number of unique beta determinants 2054
|
|
|
|
.. >>>>> [ RES MEM : 13.333485 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 290.194428 s ] [ CPU TIME: 5164.116872 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) 0.1977568864822388E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.2111287144 0.019416 0.153E-01
|
|
2 -247.2721618705 0.014844 0.359E-03
|
|
3 -247.2736550174 0.015592 0.237E-04
|
|
4 -247.2737551349 0.015786 0.241E-05
|
|
5 -247.2737650512 0.015891 0.218E-06
|
|
6 -247.2737659205 0.015913 0.169E-07
|
|
7 -247.2737659924 0.015916 0.156E-08
|
|
8 -247.2737659992 0.015915 0.146E-09
|
|
9 -247.2737659999 0.015914 0.149E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.349277 GB ] [ VIRT MEM : 37.328926 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 290.397319 s ] [ CPU TIME: 5178.670728 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.344826 GB ] [ VIRT MEM : 37.322037 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 290.398331 s ] [ CPU TIME: 5178.743837 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.2737659998685
|
|
* S^2 of state 1 0.1591422183436729E-01
|
|
* Saved determinants 10240
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 292.230036 s ] [ CPU TIME: 5215.599311 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
|
|
.. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 292.230449 s ] [ CPU TIME: 5215.629642 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -247.2737659998685
|
|
|
|
.. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 294.892195 s ] [ CPU TIME: 5252.215467 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
|
|
.. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 294.892504 s ] [ CPU TIME: 5252.215725 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 10576
|
|
* Number of fragmented tasks 336
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1173535466194153
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.4660660838 0.152E-02 1.0939842161 0.0374599763 8.6878
|
|
6 -247.4663475382 0.719E-03 1.0969988527 0.0374841037 9.8204
|
|
8 -247.4664487551 0.469E-03 1.0984373288 0.0374865541 11.7350
|
|
9 -247.4662064520 0.501E-03 1.0965696859 0.0374527407 12.7955
|
|
12 -247.4662104022 0.409E-03 1.0965465563 0.0374543308 14.6767
|
|
14 -247.4663423371 0.401E-03 1.0975054226 0.0374725292 16.0666
|
|
18 -247.4663917075 0.420E-03 1.0973846690 0.0374877357 17.6786
|
|
20 -247.4663376395 0.381E-03 1.0971702955 0.0374772571 19.2141
|
|
24 -247.4662226343 0.357E-03 1.0964849204 0.0374587845 21.1074
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 324.767513 s ] [ CPU TIME: 6793.559218 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
|
|
.. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 324.767838 s ] [ CPU TIME: 6793.559492 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.7506914738796946
|
|
|
|
Summary at N_det = 10240
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.27376600
|
|
# PT2 -0.19245663 0.00035682
|
|
# rPT2 -0.18550774 0.00034394
|
|
#
|
|
# E+PT2 -247.46622263 0.00035682
|
|
# E+rPT2 -247.45927374 0.00034394
|
|
# ============ =============================
|
|
|
|
N_det = 10240
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.591422183436729E-002
|
|
E = -247.273765999868
|
|
Variance = 1.09648492038905
|
|
PT norm = 0.193542720183389
|
|
PT2 = -0.192456634439618
|
|
rPT2 = -0.185507739978024
|
|
E+PT2 = -247.466222634308 +/- 3.568243613983714E-004
|
|
E+rPT2 = -247.459273739846 +/- 3.439407586277896E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.817910372597
|
|
Vee = 287.948843173831
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.073323794165
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2257 -247.56318720
|
|
-0.2672 -247.56055671
|
|
-0.3113 -247.55099084
|
|
-0.3558 -247.54305093
|
|
-0.3993 -247.53512545
|
|
-0.4370 -247.52838749
|
|
-0.4676 -247.52371520
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 3970
|
|
* Number of unique beta determinants 3970
|
|
|
|
.. >>>>> [ RES MEM : 13.480038 GB ] [ VIRT MEM : 37.443306 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 330.163338 s ] [ CPU TIME: 6867.432459 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) 0.3901321813464165E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.2737747033 0.015920 0.120E-01
|
|
2 -247.3247042937 0.009744 0.365E-03
|
|
3 -247.3260107778 0.009925 0.627E-04
|
|
4 -247.3261239207 0.009892 0.124E-04
|
|
5 -247.3261460936 0.009956 0.123E-05
|
|
6 -247.3261507901 0.010008 0.135E-06
|
|
7 -247.3261514044 0.010035 0.138E-07
|
|
8 -247.3261514661 0.010043 0.125E-08
|
|
9 -247.3261514716 0.010045 0.118E-09
|
|
10 -247.3261514721 0.010046 0.132E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.507195 GB ] [ VIRT MEM : 37.738445 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 330.745519 s ] [ CPU TIME: 6909.230053 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.497196 GB ] [ VIRT MEM : 37.724575 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 330.747220 s ] [ CPU TIME: 6909.352439 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.3261514720882
|
|
* S^2 of state 1 0.1004579105222923E-01
|
|
* Saved determinants 20480
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 332.902600 s ] [ CPU TIME: 6952.497869 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
|
|
.. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 332.903053 s ] [ CPU TIME: 6952.530513 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* PT2 Energy denominator -247.3261514720882
|
|
|
|
.. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 335.564902 s ] [ CPU TIME: 6989.158048 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
|
|
.. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 335.565239 s ] [ CPU TIME: 6989.158331 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 21208
|
|
* Number of fragmented tasks 364
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2282939016819000
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.4813948524 0.914E-03 0.9689046585 0.0274122909 11.5941
|
|
6 -247.4818353315 0.605E-03 0.9730942386 0.0274517984 13.6929
|
|
7 -247.4822194377 0.726E-03 0.9757429047 0.0275079978 15.0709
|
|
8 -247.4822363520 0.703E-03 0.9759124132 0.0275089943 16.2296
|
|
9 -247.4822386608 0.617E-03 0.9765924291 0.0275002729 17.4765
|
|
12 -247.4824831060 0.586E-03 0.9789007500 0.0275293293 19.4676
|
|
14 -247.4823042543 0.489E-03 0.9778046720 0.0275002290 21.1317
|
|
17 -247.4822828662 0.402E-03 0.9781743280 0.0274881885 22.5497
|
|
18 -247.4822709527 0.356E-03 0.9782028910 0.0274844539 23.7105
|
|
19 -247.4822666926 0.337E-03 0.9779715910 0.0274869557 24.9886
|
|
20 -247.4823258146 0.325E-03 0.9783554549 0.0274959514 26.2045
|
|
23 -247.4822304798 0.292E-03 0.9775474359 0.0274840619 27.9045
|
|
24 -247.4823357694 0.325E-03 0.9783298294 0.0274985002 29.1717
|
|
27 -247.4822418780 0.303E-03 0.9775553286 0.0274858215 31.5333
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 376.580693 s ] [ CPU TIME: 9327.008160 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
|
|
.. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 376.581030 s ] [ CPU TIME: 9327.008448 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 0.8009203724299421
|
|
|
|
Summary at N_det = 20480
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.32615147
|
|
# PT2 -0.15603713 0.00029657
|
|
# rPT2 -0.15186408 0.00028864
|
|
#
|
|
# E+PT2 -247.48218860 0.00029657
|
|
# E+rPT2 -247.47801555 0.00028864
|
|
# ============ =============================
|
|
|
|
N_det = 20480
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.004579105222923E-002
|
|
E = -247.326151472088
|
|
Variance = 0.977121893019811
|
|
PT norm = 0.165767366266336
|
|
PT2 = -0.156037126261965
|
|
rPT2 = -0.151864080570203
|
|
E+PT2 = -247.482188598350 +/- 2.965679097562683E-004
|
|
E+rPT2 = -247.478015552658 +/- 2.886365188894215E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.867010131291
|
|
Vee = 287.912616350853
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.106264903618
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1855 -247.56261420
|
|
-0.2257 -247.56289670
|
|
-0.2672 -247.56149046
|
|
-0.3113 -247.55518971
|
|
-0.3558 -247.54888769
|
|
-0.3993 -247.54222294
|
|
-0.4370 -247.53628333
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 7693
|
|
* Number of unique beta determinants 7693
|
|
|
|
.. >>>>> [ RES MEM : 13.752277 GB ] [ VIRT MEM : 37.939518 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 382.259750 s ] [ CPU TIME: 9419.192240 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) 0.7717218250036240E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.3261517551 0.010045 0.814E-02
|
|
2 -247.3625667728 0.006454 0.285E-03
|
|
3 -247.3634830942 0.006466 0.583E-04
|
|
4 -247.3635728874 0.006377 0.807E-05
|
|
5 -247.3635915965 0.006326 0.667E-06
|
|
6 -247.3635947453 0.006297 0.967E-07
|
|
7 -247.3635952191 0.006287 0.154E-07
|
|
8 -247.3635952952 0.006284 0.223E-08
|
|
9 -247.3635953060 0.006284 0.302E-09
|
|
10 -247.3635953074 0.006284 0.394E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.795368 GB ] [ VIRT MEM : 37.984383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 383.942865 s ] [ CPU TIME: 9540.075272 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.775337 GB ] [ VIRT MEM : 37.956543 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 383.945907 s ] [ CPU TIME: 9540.294178 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.3635953073737
|
|
* S^2 of state 1 0.6284173337670062E-02
|
|
* Saved determinants 40960
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 387.048708 s ] [ CPU TIME: 9593.077849 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
|
|
.. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 387.049191 s ] [ CPU TIME: 9593.112992 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* PT2 Energy denominator -247.3635953073737
|
|
|
|
.. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 389.721534 s ] [ CPU TIME: 9630.029744 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
|
|
.. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 389.721934 s ] [ CPU TIME: 9630.030088 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 48292
|
|
* Number of fragmented tasks 6114
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4501745522022247
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.4962128904 0.196E-02 0.8983026092 0.0212551669 15.1277
|
|
5 -247.4962319591 0.103E-02 0.9027723699 0.0211892207 17.1188
|
|
6 -247.4962346906 0.758E-03 0.9015463888 0.0212110457 19.3558
|
|
7 -247.4958220829 0.675E-03 0.8980438199 0.0211645132 20.8510
|
|
9 -247.4956608257 0.669E-03 0.8961286373 0.0211556692 24.0527
|
|
11 -247.4951632116 0.650E-03 0.8907648579 0.0211174072 25.3328
|
|
12 -247.4950837958 0.654E-03 0.8895195468 0.0211174182 27.8531
|
|
14 -247.4953055908 0.617E-03 0.8907743771 0.0211531731 30.1788
|
|
17 -247.4951423345 0.584E-03 0.8890851321 0.0211402319 31.8298
|
|
18 -247.4951709471 0.551E-03 0.8895351402 0.0211396063 33.7207
|
|
19 -247.4952757137 0.531E-03 0.8909295586 0.0211442386 35.1606
|
|
20 -247.4953586437 0.569E-03 0.8919580133 0.0211479315 36.5622
|
|
22 -247.4953052207 0.519E-03 0.8915003982 0.0211400520 37.8891
|
|
24 -247.4954441521 0.477E-03 0.8925042589 0.0211613750 39.7667
|
|
26 -247.4955536714 0.412E-03 0.8932607606 0.0211764564 40.9330
|
|
27 -247.4954920571 0.401E-03 0.8926961671 0.0211698648 43.1463
|
|
29 -247.4954310036 0.375E-03 0.8921931467 0.0211632916 46.0119
|
|
30 -247.4954826608 0.366E-03 0.8928123245 0.0211661244 48.0546
|
|
32 -247.4954926537 0.326E-03 0.8928544922 0.0211681143 49.2867
|
|
34 -247.4955147547 0.297E-03 0.8930549797 0.0211705546 52.7418
|
|
38 -247.4954946751 0.267E-03 0.8928872878 0.0211681774 54.6699
|
|
40 -247.4954043840 0.237E-03 0.8917772310 0.0211637778 55.7697
|
|
41 -247.4953996890 0.231E-03 0.8916698792 0.0211639888 57.9639
|
|
42 -247.4953956068 0.213E-03 0.8916126957 0.0211635960 59.1965
|
|
43 -247.4953669699 0.210E-03 0.8915355478 0.0211574502 60.3967
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 458.796492 s ] [ CPU TIME: 13976.206421 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
|
|
.. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 458.796891 s ] [ CPU TIME: 13976.206767 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 0.8340200273350019
|
|
|
|
Summary at N_det = 40960
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.36359531
|
|
# PT2 -0.13177166 0.00020979
|
|
# rPT2 -0.12904147 0.00020544
|
|
#
|
|
# E+PT2 -247.49536697 0.00020979
|
|
# E+rPT2 -247.49263678 0.00020544
|
|
# ============ =============================
|
|
|
|
N_det = 40960
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.284173337670062E-003
|
|
E = -247.363595307374
|
|
Variance = 0.891535547770295
|
|
PT norm = 0.145456007826781
|
|
PT2 = -0.131771662542176
|
|
rPT2 = -0.129041473981023
|
|
E+PT2 = -247.495366969916 +/- 2.097877103203023E-004
|
|
E+rPT2 = -247.492636781355 +/- 2.054411004655187E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.851481419208
|
|
Vee = 287.851480763171
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.114427943932
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1519 -247.57530678
|
|
-0.1855 -247.56810703
|
|
-0.2257 -247.56600688
|
|
-0.2672 -247.56409642
|
|
-0.3113 -247.55894972
|
|
-0.3558 -247.55354708
|
|
-0.3993 -247.54774097
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 14948
|
|
* Number of unique beta determinants 14955
|
|
|
|
.. >>>>> [ RES MEM : 14.064735 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 464.612501 s ] [ CPU TIME: 14079.339458 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) 0.1529465466737747
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.3635968773 0.006285 0.542E-02
|
|
2 -247.3896087117 0.004031 0.256E-03
|
|
3 -247.3903230092 0.004071 0.547E-04
|
|
4 -247.3904015182 0.004033 0.483E-05
|
|
5 -247.3904148885 0.003994 0.400E-06
|
|
6 -247.3904168851 0.003972 0.722E-07
|
|
7 -247.3904172551 0.003963 0.139E-07
|
|
8 -247.3904173243 0.003960 0.223E-08
|
|
9 -247.3904173350 0.003959 0.344E-09
|
|
10 -247.3904173366 0.003959 0.512E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.145748 GB ] [ VIRT MEM : 38.279152 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 469.631169 s ] [ CPU TIME: 14439.771076 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.105644 GB ] [ VIRT MEM : 38.223480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 469.636783 s ] [ CPU TIME: 14440.174786 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.3904173365907
|
|
* S^2 of state 1 0.3958797482665903E-02
|
|
* Saved determinants 81920
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 472.354667 s ] [ CPU TIME: 14508.356221 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
|
|
.. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 472.355264 s ] [ CPU TIME: 14508.400603 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* PT2 Energy denominator -247.3904173365907
|
|
|
|
.. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 475.041450 s ] [ CPU TIME: 14546.275051 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
|
|
.. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 475.041947 s ] [ CPU TIME: 14546.275496 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 99840
|
|
* Number of fragmented tasks 7625
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.8939358532428742
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5061911667 0.144E-02 0.8339960365 0.0171231166 20.9953
|
|
4 -247.5068990417 0.124E-02 0.8409190863 0.0171934914 24.3714
|
|
5 -247.5055222572 0.158E-02 0.8286492789 0.0170383251 27.1012
|
|
6 -247.5061203274 0.131E-02 0.8333549604 0.0171189326 30.0209
|
|
7 -247.5061374072 0.119E-02 0.8328312779 0.0171302254 33.1718
|
|
8 -247.5060087051 0.103E-02 0.8312824139 0.0171238379 35.8841
|
|
9 -247.5063323867 0.106E-02 0.8350449671 0.0171481159 38.4053
|
|
11 -247.5062565166 0.905E-03 0.8342989609 0.0171399977 41.1416
|
|
12 -247.5064286002 0.842E-03 0.8351298330 0.0171731083 43.0623
|
|
13 -247.5062296689 0.819E-03 0.8328033925 0.0171593116 44.2127
|
|
14 -247.5061103297 0.767E-03 0.8313286276 0.0171521065 47.8369
|
|
15 -247.5061749913 0.716E-03 0.8322731113 0.0171538131 48.9325
|
|
17 -247.5062707413 0.653E-03 0.8328652694 0.0171691475 52.0203
|
|
19 -247.5058220613 0.715E-03 0.8299720024 0.0170994727 55.4623
|
|
20 -247.5057286825 0.684E-03 0.8290373894 0.0170908077 57.2652
|
|
23 -247.5054267212 0.644E-03 0.8276104853 0.0170348347 60.4293
|
|
25 -247.5054159967 0.589E-03 0.8277949669 0.0170285588 62.8243
|
|
26 -247.5053491428 0.570E-03 0.8271979214 0.0170218065 63.8673
|
|
27 -247.5054144245 0.552E-03 0.8275878744 0.0170321158 67.0022
|
|
29 -247.5055871216 0.464E-03 0.8292890225 0.0170493733 70.3607
|
|
30 -247.5057062087 0.464E-03 0.8304982386 0.0170616347 72.2694
|
|
31 -247.5056201075 0.457E-03 0.8296406675 0.0170532101 73.8897
|
|
33 -247.5055993874 0.456E-03 0.8294496721 0.0170504816 76.7343
|
|
34 -247.5055400790 0.446E-03 0.8289387669 0.0170434195 79.5444
|
|
36 -247.5056649846 0.400E-03 0.8296341563 0.0170640755 81.4553
|
|
38 -247.5057263496 0.383E-03 0.8297249358 0.0170786102 82.8974
|
|
39 -247.5056565280 0.370E-03 0.8291086476 0.0170709168 84.8007
|
|
41 -247.5057082222 0.369E-03 0.8295671867 0.0170768051 87.4985
|
|
42 -247.5056944070 0.338E-03 0.8294339012 0.0170749150 90.0671
|
|
43 -247.5057411798 0.333E-03 0.8297985534 0.0170811576 92.3103
|
|
46 -247.5057006438 0.278E-03 0.8290882968 0.0170824871 93.7409
|
|
47 -247.5056491335 0.277E-03 0.8286835440 0.0170754286 94.9420
|
|
48 -247.5056895831 0.274E-03 0.8290869354 0.0170791108 97.8592
|
|
50 -247.5056935954 0.273E-03 0.8292396668 0.0170769245 99.5119
|
|
51 -247.5056845621 0.268E-03 0.8291564691 0.0170757096 102.0023
|
|
54 -247.5057426200 0.251E-03 0.8297167072 0.0170817248 105.4233
|
|
58 -247.5058928307 0.235E-03 0.8312175340 0.0170962496 107.2673
|
|
62 -247.5058208372 0.206E-03 0.8306705010 0.0170863121 109.0383
|
|
63 -247.5058361102 0.203E-03 0.8307994115 0.0170881286 110.4852
|
|
65 -247.5058426584 0.197E-03 0.8308257866 0.0170889280 111.9420
|
|
67 -247.5058548746 0.193E-03 0.8307534131 0.0170931346 113.0420
|
|
69 -247.5058948894 0.187E-03 0.8310071949 0.0170990099 114.6577
|
|
73 -247.5058903706 0.182E-03 0.8310089268 0.0170976579 117.5316
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 601.536949 s ] [ CPU TIME: 22999.572382 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
|
|
.. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 601.537430 s ] [ CPU TIME: 22999.572806 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 0.8560636292039216
|
|
|
|
Summary at N_det = 81920
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.39041734
|
|
# PT2 -0.11547303 0.00018205
|
|
# rPT2 -0.11353190 0.00017899
|
|
#
|
|
# E+PT2 -247.50589037 0.00018205
|
|
# E+rPT2 -247.50394924 0.00017899
|
|
# ============ =============================
|
|
|
|
N_det = 81920
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.958797482665903E-003
|
|
E = -247.390417336591
|
|
Variance = 0.831008926760812
|
|
PT norm = 0.130758012695796
|
|
PT2 = -0.115473034031480
|
|
rPT2 = -0.113531904371598
|
|
E+PT2 = -247.505890370622 +/- 1.820546835003276E-004
|
|
E+rPT2 = -247.503949240962 +/- 1.789943001924240E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.843427797466
|
|
Vee = 287.799576147489
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.131456908654
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1290 -247.58675780
|
|
-0.1519 -247.58013307
|
|
-0.1855 -247.57286125
|
|
-0.2257 -247.56957121
|
|
-0.2672 -247.56715073
|
|
-0.3113 -247.56248062
|
|
-0.3558 -247.55757874
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 28897
|
|
* Number of unique alpha determinants 28917
|
|
|
|
.. >>>>> [ RES MEM : 14.942226 GB ] [ VIRT MEM : 38.939880 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 614.594701 s ] [ CPU TIME: 23197.806656 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) 0.3028350397944450
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.3904174688 0.003959 0.346E-02
|
|
2 -247.4083965855 0.002726 0.194E-03
|
|
3 -247.4089307978 0.002792 0.453E-04
|
|
4 -247.4089985708 0.002791 0.405E-05
|
|
5 -247.4090103486 0.002774 0.308E-06
|
|
6 -247.4090117935 0.002769 0.437E-07
|
|
7 -247.4090120035 0.002767 0.830E-08
|
|
8 -247.4090120452 0.002766 0.171E-08
|
|
9 -247.4090120539 0.002765 0.362E-09
|
|
10 -247.4090120558 0.002765 0.682E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.132584 GB ] [ VIRT MEM : 39.163548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 697.214721 s ] [ CPU TIME: 24482.225041 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.052147 GB ] [ VIRT MEM : 39.052700 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 697.226218 s ] [ CPU TIME: 24483.051173 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4090120557786
|
|
* S^2 of state 1 0.2765129910089229E-02
|
|
* Saved determinants 163840
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 701.075936 s ] [ CPU TIME: 24572.109019 s ] <<<<< ..
|
|
|
|
* Number of generators 163837
|
|
|
|
.. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 701.076731 s ] [ CPU TIME: 24572.166264 s ] <<<<< ..
|
|
|
|
* Number of selectors 163837
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
* PT2 Energy denominator -247.4090120557786
|
|
|
|
.. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 703.798983 s ] [ CPU TIME: 24611.875697 s ] <<<<< ..
|
|
|
|
* Number of generators 163837
|
|
|
|
.. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 703.799660 s ] [ CPU TIME: 24611.876315 s ] <<<<< ..
|
|
|
|
* Number of selectors 163837
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
* Number of tasks 196682
|
|
* Number of fragmented tasks 8903
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.781458374075592
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5119930780 0.143E-02 0.7676662232 0.0144606417 42.1183
|
|
5 -247.5118179354 0.118E-02 0.7672843913 0.0144221891 46.9125
|
|
6 -247.5119252141 0.114E-02 0.7680488969 0.0144370923 51.6007
|
|
7 -247.5117791095 0.911E-03 0.7671837752 0.0144140065 55.2551
|
|
8 -247.5120890247 0.847E-03 0.7704723799 0.0144402954 59.8297
|
|
9 -247.5120690168 0.646E-03 0.7711158491 0.0144257018 64.3527
|
|
11 -247.5116411027 0.628E-03 0.7671027363 0.0143802815 70.6874
|
|
12 -247.5116243948 0.572E-03 0.7669709904 0.0143768784 73.3731
|
|
14 -247.5115183373 0.500E-03 0.7661244236 0.0143631195 74.9427
|
|
15 -247.5118437650 0.571E-03 0.7691130290 0.0143992357 83.2859
|
|
17 -247.5119337789 0.487E-03 0.7699772819 0.0144089926 85.0707
|
|
18 -247.5118946267 0.461E-03 0.7694557012 0.0144072404 89.6827
|
|
19 -247.5120970258 0.404E-03 0.7716104125 0.0144249194 94.5427
|
|
20 -247.5123097234 0.439E-03 0.7740479760 0.0144417548 95.9557
|
|
22 -247.5123146944 0.428E-03 0.7740390048 0.0144428271 100.0677
|
|
24 -247.5123752710 0.394E-03 0.7745272858 0.0144501412 102.8373
|
|
26 -247.5123644703 0.370E-03 0.7744233044 0.0144469108 104.8789
|
|
27 -247.5125238610 0.391E-03 0.7756148101 0.0144675075 110.8277
|
|
28 -247.5126970534 0.415E-03 0.7767559810 0.0144934247 114.4708
|
|
29 -247.5127728013 0.407E-03 0.7773622050 0.0145029148 119.7289
|
|
30 -247.5128012307 0.378E-03 0.7774574937 0.0145091517 125.1267
|
|
34 -247.5128881210 0.347E-03 0.7777006986 0.0145275799 128.4837
|
|
36 -247.5127413666 0.340E-03 0.7765215607 0.0145086229 132.7019
|
|
37 -247.5128427484 0.346E-03 0.7776051243 0.0145180426 133.9579
|
|
39 -247.5130912648 0.332E-03 0.7796756095 0.0145486730 135.1820
|
|
40 -247.5131328984 0.326E-03 0.7799616902 0.0145547179 141.2749
|
|
41 -247.5130924531 0.313E-03 0.7796470848 0.0145495013 146.8388
|
|
43 -247.5130447442 0.315E-03 0.7794996273 0.0145402860 148.7397
|
|
44 -247.5130414304 0.308E-03 0.7794978428 0.0145398594 151.8518
|
|
45 -247.5130044413 0.303E-03 0.7792362501 0.0145340778 153.9094
|
|
47 -247.5128764411 0.294E-03 0.7780746704 0.0145197459 158.5757
|
|
49 -247.5128745257 0.290E-03 0.7781786817 0.0145176042 160.9768
|
|
50 -247.5129010966 0.285E-03 0.7785700438 0.0145180942 162.6837
|
|
52 -247.5129058436 0.268E-03 0.7783155473 0.0145233173 163.8207
|
|
54 -247.5128986818 0.263E-03 0.7781434656 0.0145249222 170.4109
|
|
58 -247.5128907093 0.243E-03 0.7779937676 0.0145244433 173.7767
|
|
60 -247.5129629886 0.244E-03 0.7784938168 0.0145352343 175.3187
|
|
62 -247.5129803576 0.230E-03 0.7787313966 0.0145355556 177.5968
|
|
67 -247.5129675560 0.224E-03 0.7782926775 0.0145398270 181.0108
|
|
69 -247.5129905510 0.218E-03 0.7786918122 0.0145393789 183.7487
|
|
71 -247.5130819989 0.209E-03 0.7793794195 0.0145518387 188.6439
|
|
73 -247.5131107532 0.206E-03 0.7795438522 0.0145562761 191.3157
|
|
75 -247.5131461985 0.212E-03 0.7800668159 0.0145574180 194.8850
|
|
76 -247.5131355024 0.198E-03 0.7798379209 0.0145582025 196.3530
|
|
80 -247.5131299857 0.189E-03 0.7797110828 0.0145588571 200.2447
|
|
82 -247.5131264618 0.185E-03 0.7797661858 0.0145569177 201.8688
|
|
84 -247.5131341468 0.184E-03 0.7797750899 0.0145582781 204.6784
|
|
85 -247.5131405278 0.182E-03 0.7798661728 0.0145586461 205.9365
|
|
87 -247.5131771942 0.180E-03 0.7800979915 0.0145644335 210.1141
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 924.079580 s ] [ CPU TIME: 39770.251851 s ] <<<<< ..
|
|
|
|
* Number of generators 163837
|
|
|
|
.. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 924.080256 s ] [ CPU TIME: 39770.252469 s ] <<<<< ..
|
|
|
|
* Number of selectors 163837
|
|
* 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 0.8710564000452694
|
|
|
|
Summary at N_det = 163840
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.40901206
|
|
# PT2 -0.10420442 0.00018184
|
|
# rPT2 -0.10270816 0.00017923
|
|
#
|
|
# E+PT2 -247.51321648 0.00018184
|
|
# E+rPT2 -247.51172021 0.00017923
|
|
# ============ =============================
|
|
|
|
N_det = 163840
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.765129910089229E-003
|
|
E = -247.409012055779
|
|
Variance = 0.780520198258036
|
|
PT norm = 0.120698514707174
|
|
PT2 = -0.104204421247571
|
|
rPT2 = -0.102708155339342
|
|
E+PT2 = -247.513216477026 +/- 1.818412945443429E-004
|
|
E+rPT2 = -247.511720211118 +/- 1.792302447781479E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.839120967402
|
|
Vee = 287.763180035132
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.144951471759
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1135 -247.58546010
|
|
-0.1290 -247.58621321
|
|
-0.1519 -247.58190240
|
|
-0.1855 -247.57561026
|
|
-0.2257 -247.57207403
|
|
-0.2672 -247.56948418
|
|
-0.3113 -247.56517390
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 55327
|
|
* Number of unique alpha determinants 55220
|
|
|
|
.. >>>>> [ RES MEM : 15.723621 GB ] [ VIRT MEM : 39.413292 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 940.697048 s ] [ CPU TIME: 40214.966265 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) 0.5981394350528717
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4090120676 0.002765 0.209E-02
|
|
2 -247.4207909651 0.002145 0.138E-03
|
|
3 -247.4211774702 0.002195 0.331E-04
|
|
4 -247.4212315494 0.002196 0.360E-05
|
|
5 -247.4212422495 0.002181 0.294E-06
|
|
6 -247.4212436206 0.002178 0.388E-07
|
|
7 -247.4212438012 0.002178 0.638E-08
|
|
8 -247.4212438324 0.002178 0.125E-08
|
|
9 -247.4212438388 0.002177 0.282E-09
|
|
10 -247.4212438403 0.002177 0.656E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.946690 GB ] [ VIRT MEM : 39.697502 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1054.861198 s ] [ CPU TIME: 43790.150525 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.639107 GB ] [ VIRT MEM : 39.329815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1054.935557 s ] [ CPU TIME: 43795.491241 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4212438403095
|
|
* S^2 of state 1 0.2177092250358630E-02
|
|
* Saved determinants 327680
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1060.840639 s ] [ CPU TIME: 43905.841753 s ] <<<<< ..
|
|
|
|
* Number of generators 327658
|
|
|
|
.. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1060.841805 s ] [ CPU TIME: 43905.926903 s ] <<<<< ..
|
|
|
|
* Number of selectors 327658
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 33
|
|
* PT2 Energy denominator -247.4212438403095
|
|
|
|
.. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1063.625142 s ] [ CPU TIME: 43949.670858 s ] <<<<< ..
|
|
|
|
* Number of generators 327658
|
|
|
|
.. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1063.626161 s ] [ CPU TIME: 43949.671816 s ] <<<<< ..
|
|
|
|
* Number of selectors 327658
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 33
|
|
* Number of tasks 381146
|
|
* Number of fragmented tasks 9907
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.556503063663840
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5184308436 0.129E-02 0.7483158105 0.0130610609 79.8354
|
|
5 -247.5179342328 0.885E-03 0.7420984921 0.0130327523 91.0304
|
|
6 -247.5184231126 0.799E-03 0.7490106065 0.0130506683 104.7294
|
|
7 -247.5184523112 0.667E-03 0.7489795953 0.0130600344 106.1604
|
|
8 -247.5185415890 0.582E-03 0.7486367504 0.0130847240 111.0634
|
|
9 -247.5182047466 0.602E-03 0.7462626087 0.0130296527 124.2105
|
|
11 -247.5178777487 0.525E-03 0.7438625290 0.0129840265 127.8914
|
|
15 -247.5182755782 0.473E-03 0.7464893391 0.0130511299 144.9161
|
|
18 -247.5184045132 0.407E-03 0.7478227845 0.0130640245 151.6464
|
|
20 -247.5181549465 0.456E-03 0.7454810867 0.0130353952 164.7292
|
|
23 -247.5183032526 0.498E-03 0.7469320160 0.0130496281 171.5670
|
|
24 -247.5184756724 0.507E-03 0.7487937434 0.0130647717 179.5575
|
|
27 -247.5186412091 0.466E-03 0.7496653310 0.0130931382 192.9854
|
|
28 -247.5185792801 0.453E-03 0.7495767071 0.0130788168 197.5244
|
|
29 -247.5185472138 0.438E-03 0.7492067015 0.0130760434 211.5104
|
|
33 -247.5184106410 0.407E-03 0.7479686229 0.0130616101 216.3060
|
|
34 -247.5183711318 0.378E-03 0.7480412477 0.0130496830 223.1585
|
|
35 -247.5184685049 0.380E-03 0.7488939090 0.0130611527 226.4374
|
|
37 -247.5185605171 0.389E-03 0.7495652529 0.0130744384 231.2254
|
|
39 -247.5186382908 0.373E-03 0.7501820278 0.0130840629 235.2164
|
|
41 -247.5186041802 0.345E-03 0.7495584477 0.0130854100 246.2724
|
|
42 -247.5185311429 0.345E-03 0.7488254635 0.0130778756 255.5794
|
|
43 -247.5185344438 0.337E-03 0.7486306280 0.0130815014 256.7064
|
|
47 -247.5184444852 0.268E-03 0.7477181510 0.0130711521 259.6784
|
|
50 -247.5183743554 0.224E-03 0.7467470572 0.0130706641 264.5195
|
|
52 -247.5184184289 0.231E-03 0.7474619447 0.0130699701 283.0184
|
|
56 -247.5182761675 0.244E-03 0.7463946525 0.0130495768 286.6904
|
|
58 -247.5183408807 0.248E-03 0.7471060620 0.0130549421 293.2424
|
|
61 -247.5182839460 0.229E-03 0.7465503544 0.0130488066 296.2424
|
|
63 -247.5183384093 0.241E-03 0.7471470318 0.0130545093 299.9008
|
|
65 -247.5184350102 0.241E-03 0.7477393779 0.0130705600 305.0360
|
|
70 -247.5184146333 0.234E-03 0.7471732883 0.0130749122 309.6436
|
|
71 -247.5183983294 0.232E-03 0.7471164810 0.0130715521 318.6284
|
|
73 -247.5184162924 0.227E-03 0.7472523167 0.0130736043 332.2764
|
|
77 -247.5182793575 0.216E-03 0.7463585479 0.0130532672 335.2644
|
|
78 -247.5183107939 0.216E-03 0.7466180411 0.0130569084 336.7714
|
|
82 -247.5183351334 0.209E-03 0.7469787743 0.0130581507 346.9590
|
|
85 -247.5183972683 0.206E-03 0.7476095947 0.0130648624 349.7609
|
|
86 -247.5183910506 0.204E-03 0.7474795414 0.0130651322 355.2049
|
|
87 -247.5183797853 0.202E-03 0.7473629589 0.0130640524 358.4406
|
|
92 -247.5183590423 0.185E-03 0.7473265107 0.0130601385 366.4264
|
|
93 -247.5183245541 0.186E-03 0.7469847276 0.0130566772 367.6704
|
|
96 -247.5183578308 0.175E-03 0.7472337965 0.0130607530 378.6156
|
|
98 -247.5183767179 0.173E-03 0.7474455263 0.0130626146 381.1739
|
|
103 -247.5184038622 0.168E-03 0.7475652653 0.0130678321 384.3265
|
|
105 -247.5184088261 0.164E-03 0.7475520786 0.0130691451 392.5124
|
|
107 -247.5184278426 0.162E-03 0.7477855026 0.0130707812 394.2898
|
|
110 -247.5184034297 0.160E-03 0.7475416291 0.0130681716 396.9674
|
|
114 -247.5183834455 0.157E-03 0.7473234367 0.0130663519 400.1656
|
|
115 -247.5183076475 0.157E-03 0.7468329600 0.0130539451 413.3164
|
|
120 -247.5182925753 0.153E-03 0.7465890827 0.0130536072 417.7413
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1492.035707 s ] [ CPU TIME: 74009.401232 s ] <<<<< ..
|
|
|
|
* Number of generators 327658
|
|
|
|
.. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1492.036743 s ] [ CPU TIME: 74009.402206 s ] <<<<< ..
|
|
|
|
* Number of selectors 327658
|
|
* 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 0.8805079109811853
|
|
|
|
Summary at N_det = 327680
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.42124384
|
|
# PT2 -0.09706897 0.00015147
|
|
# rPT2 -0.09581797 0.00014952
|
|
#
|
|
# E+PT2 -247.51831281 0.00015147
|
|
# E+rPT2 -247.51706181 0.00014952
|
|
# ============ =============================
|
|
|
|
N_det = 327680
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.177092250358630E-003
|
|
E = -247.421243840309
|
|
Variance = 0.746780423315592
|
|
PT norm = 0.114262680924577
|
|
PT2 = -9.706896579337441E-002
|
|
rPT2 = -9.581797018322800E-002
|
|
E+PT2 = -247.518312806103 +/- 1.514687986690535E-004
|
|
E+rPT2 = -247.517061810493 +/- 1.495167143889707E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.820337043290
|
|
Vee = 287.727356939825
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.149758858424
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1027 -247.59134446
|
|
-0.1135 -247.58770345
|
|
-0.1290 -247.58709813
|
|
-0.1519 -247.58334859
|
|
-0.1855 -247.57761762
|
|
-0.2257 -247.57401568
|
|
-0.2672 -247.57135604
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 107516
|
|
* Number of unique alpha determinants 106998
|
|
|
|
.. >>>>> [ RES MEM : 16.341583 GB ] [ VIRT MEM : 39.583332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1520.835925 s ] [ CPU TIME: 75288.658501 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) 1.186884153634310
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4212439029 0.002177 0.111E-02
|
|
2 -247.4280436104 0.002100 0.748E-04
|
|
3 -247.4282810193 0.002164 0.181E-04
|
|
4 -247.4283127952 0.002168 0.247E-05
|
|
5 -247.4283197851 0.002153 0.201E-06
|
|
6 -247.4283207706 0.002151 0.275E-07
|
|
7 -247.4283209068 0.002152 0.479E-08
|
|
8 -247.4283209307 0.002152 0.998E-09
|
|
9 -247.4283209356 0.002152 0.227E-09
|
|
10 -247.4283209368 0.002152 0.523E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.940739 GB ] [ VIRT MEM : 40.303062 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1753.790559 s ] [ CPU TIME: 86834.909838 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.325493 GB ] [ VIRT MEM : 39.569164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1753.863384 s ] [ CPU TIME: 86840.140639 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4283209368088
|
|
* S^2 of state 1 0.2151953306340396E-02
|
|
* Saved determinants 655360
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1764.855834 s ] [ CPU TIME: 87005.880851 s ] <<<<< ..
|
|
|
|
* Number of generators 655328
|
|
|
|
.. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1764.857745 s ] [ CPU TIME: 87006.018425 s ] <<<<< ..
|
|
|
|
* Number of selectors 655328
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
* PT2 Energy denominator -247.4283209368088
|
|
|
|
.. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1768.181424 s ] [ CPU TIME: 87058.753913 s ] <<<<< ..
|
|
|
|
* Number of generators 655328
|
|
|
|
.. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1768.183183 s ] [ CPU TIME: 87058.755609 s ] <<<<< ..
|
|
|
|
* Number of selectors 655328
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
* Number of tasks 759167
|
|
* Number of fragmented tasks 10625
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.106629977226257
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5226777858 0.126E-02 0.7322522199 0.0124920314 143.3103
|
|
4 -247.5239472258 0.142E-02 0.7462034715 0.0125871453 172.8593
|
|
6 -247.5224648787 0.144E-02 0.7336779797 0.0124070767 208.8796
|
|
8 -247.5221652538 0.963E-03 0.7304462904 0.0123860073 216.1583
|
|
9 -247.5221877773 0.856E-03 0.7296445583 0.0124031025 224.6243
|
|
10 -247.5221476612 0.764E-03 0.7288508993 0.0124073385 229.2513
|
|
11 -247.5222124397 0.713E-03 0.7300322503 0.0124064753 231.4133
|
|
12 -247.5220128124 0.643E-03 0.7287610863 0.0123755917 253.0713
|
|
13 -247.5221330633 0.603E-03 0.7300786468 0.0123824190 264.4488
|
|
14 -247.5222751492 0.576E-03 0.7304472569 0.0124122239 282.2183
|
|
15 -247.5221198716 0.575E-03 0.7287144697 0.0124004692 284.0739
|
|
17 -247.5225053812 0.575E-03 0.7320422276 0.0124484018 301.1653
|
|
19 -247.5221502868 0.578E-03 0.7282967229 0.0124170455 312.7163
|
|
20 -247.5220471196 0.551E-03 0.7275463894 0.0124025429 331.4181
|
|
23 -247.5217870077 0.487E-03 0.7262159492 0.0123556311 336.7593
|
|
24 -247.5218338236 0.468E-03 0.7269358785 0.0123563346 341.6264
|
|
25 -247.5219690007 0.469E-03 0.7283621769 0.0123701780 349.3073
|
|
27 -247.5218329210 0.453E-03 0.7270363890 0.0123560727 366.7993
|
|
28 -247.5219336586 0.438E-03 0.7278444655 0.0123693824 381.9984
|
|
29 -247.5218175320 0.438E-03 0.7269979833 0.0123532622 383.7162
|
|
30 -247.5219257307 0.437E-03 0.7281646326 0.0123634241 411.6583
|
|
32 -247.5219188090 0.390E-03 0.7285188087 0.0123558906 418.2893
|
|
34 -247.5218329584 0.389E-03 0.7276417224 0.0123473882 430.6533
|
|
36 -247.5219858409 0.390E-03 0.7290414455 0.0123645668 441.8093
|
|
39 -247.5219771298 0.353E-03 0.7290700176 0.0123611278 458.3363
|
|
40 -247.5220067333 0.350E-03 0.7292683927 0.0123653492 472.5943
|
|
42 -247.5220703123 0.336E-03 0.7301296373 0.0123688657 490.6893
|
|
45 -247.5220459365 0.305E-03 0.7301491214 0.0123622558 494.6193
|
|
48 -247.5220143379 0.295E-03 0.7296070080 0.0123623574 517.2745
|
|
50 -247.5220586253 0.312E-03 0.7299307834 0.0123686145 533.0473
|
|
58 -247.5219274215 0.271E-03 0.7287178188 0.0123539226 545.2153
|
|
59 -247.5219421595 0.267E-03 0.7289909880 0.0123532232 548.3173
|
|
60 -247.5218013136 0.256E-03 0.7276707333 0.0123387094 550.8438
|
|
61 -247.5217907757 0.252E-03 0.7276114473 0.0123368098 570.6703
|
|
65 -247.5217693126 0.237E-03 0.7272526518 0.0123364043 572.9313
|
|
67 -247.5218543046 0.223E-03 0.7283172839 0.0123411122 580.7983
|
|
68 -247.5218333890 0.221E-03 0.7281420682 0.0123386985 584.8403
|
|
69 -247.5218304936 0.217E-03 0.7281772273 0.0123378717 619.5663
|
|
74 -247.5218423774 0.215E-03 0.7281296307 0.0123419949 631.2293
|
|
76 -247.5218107134 0.212E-03 0.7278472679 0.0123382446 661.7343
|
|
87 -247.5217392161 0.197E-03 0.7272804664 0.0123291107 671.0453
|
|
91 -247.5216775718 0.186E-03 0.7267022269 0.0123225586 680.1363
|
|
92 -247.5216838578 0.184E-03 0.7266861591 0.0123241492 690.9176
|
|
98 -247.5216865935 0.175E-03 0.7270570731 0.0123194906 711.6507
|
|
100 -247.5216711711 0.172E-03 0.7269203745 0.0123174428 720.5512
|
|
107 -247.5216670401 0.164E-03 0.7270332421 0.0123145515 727.0124
|
|
110 -247.5216228454 0.155E-03 0.7266974152 0.0123085418 741.5003
|
|
114 -247.5216452309 0.152E-03 0.7268986491 0.0123111647 746.8254
|
|
115 -247.5216002425 0.145E-03 0.7266382704 0.0123031713 762.4508
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 17.027264 GB ] [ VIRT MEM : 39.702732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2542.866539 s ] [ CPU TIME: 141830.648222 s ] <<<<< ..
|
|
|
|
* Number of generators 655328
|
|
|
|
.. >>>>> [ RES MEM : 17.027264 GB ] [ VIRT MEM : 39.702732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2542.868351 s ] [ CPU TIME: 141830.649970 s ] <<<<< ..
|
|
|
|
* Number of selectors 655328
|
|
* 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 0.8855679964322962
|
|
|
|
Summary at N_det = 655360
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.42832094
|
|
# PT2 -0.09328436 0.00014236
|
|
# rPT2 -0.09215058 0.00014063
|
|
#
|
|
# E+PT2 -247.52160530 0.00014236
|
|
# E+rPT2 -247.52047152 0.00014063
|
|
# ============ =============================
|
|
|
|
N_det = 655360
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.151953306340396E-003
|
|
E = -247.428320936809
|
|
Variance = 0.726686713089997
|
|
PT norm = 0.110921328607805
|
|
PT2 = -9.328436193367709E-002
|
|
rPT2 = -9.215058343924623E-002
|
|
E+PT2 = -247.521605298742 +/- 1.423649607309136E-004
|
|
E+rPT2 = -247.520471520248 +/- 1.406346564495598E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.800268067734
|
|
Vee = 287.699496337938
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.150473388256
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0958 -247.60614744
|
|
-0.1027 -247.59606329
|
|
-0.1135 -247.59061375
|
|
-0.1290 -247.58875507
|
|
-0.1519 -247.58489572
|
|
-0.1855 -247.57934454
|
|
-0.2257 -247.57566751
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 206315
|
|
* Number of unique alpha determinants 203427
|
|
|
|
.. >>>>> [ RES MEM : 16.952724 GB ] [ VIRT MEM : 39.638962 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2608.096992 s ] [ CPU TIME: 145668.186124 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) 2.347892358899117
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4283209410 0.002152 0.559E-03
|
|
2 -247.4322457482 0.002320 0.388E-04
|
|
3 -247.4323723866 0.002376 0.898E-05
|
|
4 -247.4323880768 0.002382 0.116E-05
|
|
5 -247.4323915473 0.002373 0.999E-07
|
|
6 -247.4323920729 0.002371 0.150E-07
|
|
7 -247.4323921507 0.002372 0.282E-08
|
|
8 -247.4323921657 0.002372 0.636E-09
|
|
9 -247.4323921691 0.002372 0.152E-09
|
|
10 -247.4323921698 0.002372 0.351E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.785851 GB ] [ VIRT MEM : 40.699947 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3185.584235 s ] [ CPU TIME: 181546.480926 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.555462 GB ] [ VIRT MEM : 39.233627 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3185.712984 s ] [ CPU TIME: 181552.126409 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4323921698453
|
|
* S^2 of state 1 0.2371844544722335E-02
|
|
* Saved determinants 1310720
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.327400 GB ] [ VIRT MEM : 39.006088 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3206.807445 s ] [ CPU TIME: 181828.266071 s ] <<<<< ..
|
|
|
|
* Number of generators 1310649
|
|
|
|
.. >>>>> [ RES MEM : 16.327400 GB ] [ VIRT MEM : 39.006088 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3206.810847 s ] [ CPU TIME: 181828.510654 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310649
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 132
|
|
* PT2 Energy denominator -247.4323921698453
|
|
|
|
.. >>>>> [ RES MEM : 16.535999 GB ] [ VIRT MEM : 39.188705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3210.496852 s ] [ CPU TIME: 181895.369146 s ] <<<<< ..
|
|
|
|
* Number of generators 1310649
|
|
|
|
.. >>>>> [ RES MEM : 16.535999 GB ] [ VIRT MEM : 39.188705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3210.500023 s ] [ CPU TIME: 181895.372250 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310649
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 132
|
|
* Number of tasks 1482017
|
|
* Number of fragmented tasks 10990
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 14.20688328977674
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5228473024 0.257E-02 0.7131109126 0.0117696233 286.5751
|
|
4 -247.5232603312 0.191E-02 0.7164926002 0.0118267955 347.7234
|
|
5 -247.5233963616 0.144E-02 0.7150651064 0.0118830871 356.0594
|
|
6 -247.5233386437 0.121E-02 0.7170518052 0.0118373459 407.4267
|
|
8 -247.5231792373 0.893E-03 0.7135262486 0.0118496085 440.0744
|
|
9 -247.5232622087 0.766E-03 0.7135841916 0.0118713498 473.8394
|
|
10 -247.5231664845 0.690E-03 0.7128960513 0.0118587638 485.6904
|
|
12 -247.5229017533 0.560E-03 0.7102848231 0.0118279983 489.5516
|
|
13 -247.5228939642 0.514E-03 0.7107603071 0.0118187914 567.2244
|
|
15 -247.5230135658 0.462E-03 0.7110656759 0.0118440128 599.8864
|
|
19 -247.5231916330 0.425E-03 0.7123785927 0.0118685227 657.4483
|
|
20 -247.5232107167 0.396E-03 0.7123411461 0.0118744651 662.2134
|
|
22 -247.5231460525 0.365E-03 0.7115225386 0.0118688316 689.1350
|
|
24 -247.5229516992 0.354E-03 0.7102291147 0.0118398510 702.3994
|
|
25 -247.5229513539 0.339E-03 0.7104761632 0.0118344057 739.9545
|
|
28 -247.5231484105 0.334E-03 0.7121023652 0.0118629376 774.5549
|
|
29 -247.5231621642 0.323E-03 0.7121595853 0.0118644636 781.2878
|
|
30 -247.5231564629 0.312E-03 0.7118727776 0.0118667044 795.9654
|
|
31 -247.5232356996 0.313E-03 0.7129520728 0.0118705227 804.2524
|
|
32 -247.5232072550 0.304E-03 0.7129043357 0.0118634015 819.9915
|
|
34 -247.5231348804 0.315E-03 0.7119253005 0.0118600733 854.2915
|
|
35 -247.5231643546 0.307E-03 0.7122239904 0.0118631593 909.8878
|
|
37 -247.5230717657 0.328E-03 0.7112082815 0.0118549109 933.3346
|
|
41 -247.5229321600 0.344E-03 0.7093955159 0.0118478708 1003.5154
|
|
43 -247.5229111275 0.334E-03 0.7089532996 0.0118491040 1021.0980
|
|
47 -247.5229538534 0.344E-03 0.7097691793 0.0118482987 1058.9913
|
|
54 -247.5232062631 0.349E-03 0.7118674581 0.0118823269 1071.7225
|
|
58 -247.5231328344 0.327E-03 0.7113734053 0.0118717679 1147.4994
|
|
61 -247.5231130074 0.308E-03 0.7109002729 0.0118746009 1154.4229
|
|
65 -247.5230986066 0.293E-03 0.7107158882 0.0118730379 1165.8225
|
|
70 -247.5231594656 0.275E-03 0.7114341961 0.0118769731 1214.3340
|
|
75 -247.5232158526 0.253E-03 0.7116757572 0.0118881933 1311.5839
|
|
87 -247.5232867388 0.225E-03 0.7122669544 0.0118979737 1316.5675
|
|
90 -247.5233131153 0.219E-03 0.7125172712 0.0119009470 1341.5760
|
|
95 -247.5233230357 0.203E-03 0.7125142810 0.0119031040 1359.4296
|
|
96 -247.5233649020 0.205E-03 0.7128940358 0.0119079861 1383.1125
|
|
103 -247.5233611571 0.190E-03 0.7129097835 0.0119066599 1412.0796
|
|
104 -247.5233738860 0.189E-03 0.7130514472 0.0119075800 1418.2360
|
|
105 -247.5233930260 0.188E-03 0.7131556249 0.0119106519 1450.7536
|
|
110 -247.5234382359 0.189E-03 0.7136308735 0.0119146413 1464.4385
|
|
114 -247.5234129948 0.180E-03 0.7135336370 0.0119085842 1490.6551
|
|
115 -247.5233969585 0.179E-03 0.7133800470 0.0119069513 1495.9354
|
|
119 -247.5233884076 0.174E-03 0.7134196244 0.0119037863 1497.4037
|
|
120 -247.5233797651 0.172E-03 0.7133682983 0.0119024359 1511.9767
|
|
123 -247.5233646225 0.170E-03 0.7132168695 0.0119008494 1533.9864
|
|
124 -247.5234527054 0.169E-03 0.7139811274 0.0119116786 1546.8247
|
|
125 -247.5234605696 0.168E-03 0.7140339051 0.0119127273 1558.9110
|
|
127 -247.5234433139 0.167E-03 0.7138662083 0.0119107674 1584.2994
|
|
128 -247.5234305426 0.166E-03 0.7137276899 0.0119095509 1593.5990
|
|
134 -247.5234282171 0.159E-03 0.7134528382 0.0119127384 1607.3398
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 17.432327 GB ] [ VIRT MEM : 39.471565 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4831.626650 s ] [ CPU TIME: 297301.418528 s ] <<<<< ..
|
|
|
|
* Number of generators 1310649
|
|
|
|
.. >>>>> [ RES MEM : 17.432327 GB ] [ VIRT MEM : 39.471565 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4831.629793 s ] [ CPU TIME: 297301.421627 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310649
|
|
* 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 0.8885437683812126
|
|
|
|
Summary at N_det = 1310720
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.43239217
|
|
# PT2 -0.09103605 0.00015890
|
|
# rPT2 -0.08996433 0.00015703
|
|
#
|
|
# E+PT2 -247.52342822 0.00015890
|
|
# E+rPT2 -247.52235650 0.00015703
|
|
# ============ =============================
|
|
|
|
N_det = 1310720
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.371844544722335E-003
|
|
E = -247.432392169845
|
|
Variance = 0.713452838150802
|
|
PT norm = 0.109145492065381
|
|
PT2 = -9.103604726523618E-002
|
|
rPT2 = -8.996432578340992E-002
|
|
E+PT2 = -247.523428217111 +/- 1.588979158107851E-004
|
|
E+rPT2 = -247.522356495629 +/- 1.570272907682052E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.794447414213
|
|
Vee = 287.685824172341
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.154253667294
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0922 -247.59992308
|
|
-0.0958 -247.60400289
|
|
-0.1027 -247.59741464
|
|
-0.1135 -247.59210967
|
|
-0.1290 -247.58982496
|
|
-0.1519 -247.58597139
|
|
-0.1855 -247.58058470
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 384014
|
|
* Number of unique alpha determinants 385012
|
|
|
|
.. >>>>> [ RES MEM : 17.233303 GB ] [ VIRT MEM : 39.508659 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4980.392273 s ] [ CPU TIME: 306795.946940 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) 4.614072281867266
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4323921712 0.002372 0.257E-03
|
|
2 -247.4344209033 0.002742 0.138E-04
|
|
3 -247.4344706248 0.002788 0.318E-05
|
|
4 -247.4344755785 0.002795 0.299E-06
|
|
5 -247.4344765214 0.002793 0.274E-07
|
|
6 -247.4344766790 0.002793 0.488E-08
|
|
7 -247.4344767058 0.002793 0.990E-09
|
|
8 -247.4344767113 0.002793 0.238E-09
|
|
9 -247.4344767126 0.002793 0.571E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.705349 GB ] [ VIRT MEM : 42.570297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6224.160838 s ] [ CPU TIME: 388968.881640 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.361626 GB ] [ VIRT MEM : 39.639133 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6224.419835 s ] [ CPU TIME: 388975.650554 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4344767126256
|
|
* S^2 of state 1 0.2792949222909776E-02
|
|
* Saved determinants 2621440
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.452564 GB ] [ VIRT MEM : 38.365433 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6260.912937 s ] [ CPU TIME: 389483.315561 s ] <<<<< ..
|
|
|
|
* Number of generators 2621174
|
|
|
|
.. >>>>> [ RES MEM : 16.452564 GB ] [ VIRT MEM : 38.365433 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6260.919020 s ] [ CPU TIME: 389483.746621 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621174
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 263
|
|
* PT2 Energy denominator -247.4344767126256
|
|
|
|
.. >>>>> [ RES MEM : 16.854568 GB ] [ VIRT MEM : 38.710979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6265.058739 s ] [ CPU TIME: 389586.026792 s ] <<<<< ..
|
|
|
|
* Number of generators 2621174
|
|
|
|
.. >>>>> [ RES MEM : 16.854568 GB ] [ VIRT MEM : 38.710979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6265.064474 s ] [ CPU TIME: 389586.032455 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621174
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 263
|
|
* Number of tasks 2914491
|
|
* Number of fragmented tasks 11140
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 28.40734997011721
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5246653447 0.330E-02 0.7056715050 0.0118157202 517.7457
|
|
4 -247.5252500477 0.244E-02 0.7104736916 0.0119000090 608.6579
|
|
5 -247.5249908057 0.184E-02 0.7086650841 0.0118536964 679.7459
|
|
6 -247.5250590639 0.154E-02 0.7108978833 0.0118368791 681.1528
|
|
7 -247.5253011142 0.123E-02 0.7129307476 0.0118612948 723.1197
|
|
8 -247.5248450424 0.116E-02 0.7087019078 0.0118075236 827.3541
|
|
9 -247.5249320392 0.993E-03 0.7099228609 0.0118055076 929.6417
|
|
10 -247.5248488562 0.889E-03 0.7094283933 0.0117886482 976.4738
|
|
12 -247.5252954419 0.791E-03 0.7150095656 0.0118128829 978.1190
|
|
13 -247.5248729620 0.844E-03 0.7108121118 0.0117713120 988.8378
|
|
14 -247.5247380217 0.792E-03 0.7095556096 0.0117557481 1030.4027
|
|
15 -247.5245618082 0.717E-03 0.7076254316 0.0117427972 1116.6577
|
|
18 -247.5244329277 0.591E-03 0.7060683987 0.0117330364 1199.5764
|
|
19 -247.5243276101 0.569E-03 0.7051184102 0.0117226742 1217.1547
|
|
20 -247.5243345830 0.576E-03 0.7052319672 0.0117218207 1220.4967
|
|
21 -247.5243691758 0.549E-03 0.7057843889 0.0117216667 1343.3911
|
|
24 -247.5244792305 0.477E-03 0.7068276875 0.0117358722 1394.2547
|
|
27 -247.5245265863 0.449E-03 0.7075063504 0.0117396169 1466.0803
|
|
29 -247.5246192648 0.422E-03 0.7080641327 0.0117562479 1565.4076
|
|
30 -247.5245207094 0.420E-03 0.7071813124 0.0117476063 1651.6348
|
|
34 -247.5244864138 0.346E-03 0.7066661577 0.0117487279 1731.3155
|
|
35 -247.5243878495 0.350E-03 0.7058783821 0.0117353004 1807.3612
|
|
36 -247.5244679851 0.331E-03 0.7063112886 0.0117490985 1812.9297
|
|
39 -247.5244773717 0.315E-03 0.7062657716 0.0117529149 1815.3798
|
|
41 -247.5244971400 0.303E-03 0.7062206668 0.0117587169 1823.2730
|
|
42 -247.5244185108 0.321E-03 0.7054929782 0.0117510431 1933.7337
|
|
43 -247.5243513426 0.320E-03 0.7050850356 0.0117408809 1955.5472
|
|
45 -247.5244198635 0.317E-03 0.7060496569 0.0117446688 1986.8730
|
|
48 -247.5243215979 0.312E-03 0.7050488495 0.0117361264 2039.2258
|
|
49 -247.5243537367 0.306E-03 0.7053122197 0.0117410065 2088.0719
|
|
51 -247.5243188109 0.295E-03 0.7048247413 0.0117390239 2129.2527
|
|
52 -247.5243594910 0.291E-03 0.7049985757 0.0117467148 2141.5927
|
|
54 -247.5244312537 0.286E-03 0.7055097526 0.0117568228 2194.2519
|
|
56 -247.5245877449 0.291E-03 0.7069798187 0.0117747754 2209.9490
|
|
60 -247.5246514925 0.289E-03 0.7078709215 0.0117789238 2234.7074
|
|
63 -247.5246404745 0.265E-03 0.7076766917 0.0117798620 2298.9561
|
|
64 -247.5246483983 0.261E-03 0.7078625719 0.0117794152 2325.6667
|
|
70 -247.5246775088 0.244E-03 0.7082855414 0.0117812718 2343.3761
|
|
73 -247.5246548250 0.240E-03 0.7084284669 0.0117739603 2390.2859
|
|
74 -247.5246484008 0.237E-03 0.7084242879 0.0117724263 2470.4958
|
|
81 -247.5245295936 0.216E-03 0.7071192060 0.0117611670 2472.0288
|
|
83 -247.5245061741 0.212E-03 0.7068398969 0.0117596293 2482.0935
|
|
84 -247.5245299657 0.211E-03 0.7070315731 0.0117629556 2547.7323
|
|
86 -247.5245701540 0.213E-03 0.7073634724 0.0117681052 2550.4009
|
|
87 -247.5245954605 0.213E-03 0.7075870586 0.0117714536 2589.8687
|
|
90 -247.5245578677 0.207E-03 0.7072268948 0.0117672306 2593.0568
|
|
91 -247.5245319189 0.210E-03 0.7072244457 0.0117608692 2623.5727
|
|
92 -247.5245238663 0.208E-03 0.7071629151 0.0117596570 2681.1688
|
|
98 -247.5244824662 0.200E-03 0.7069569403 0.0117519977 2738.0347
|
|
100 -247.5244522752 0.197E-03 0.7066367468 0.0117487668 2764.5288
|
|
105 -247.5244358409 0.190E-03 0.7064857359 0.0117465737 2825.9607
|
|
107 -247.5244159233 0.188E-03 0.7063461722 0.0117436255 2827.6777
|
|
111 -247.5243962699 0.188E-03 0.7062696641 0.0117401371 2874.8637
|
|
114 -247.5244382520 0.188E-03 0.7067217981 0.0117439286 2909.4747
|
|
118 -247.5244317617 0.182E-03 0.7066564081 0.0117432440 2922.4287
|
|
120 -247.5244265292 0.179E-03 0.7065651590 0.0117431790 2928.7874
|
|
121 -247.5244027979 0.179E-03 0.7063141376 0.0117408719 2939.1253
|
|
123 -247.5243890505 0.177E-03 0.7062067492 0.0117391353 2970.8967
|
|
124 -247.5244140194 0.172E-03 0.7064375303 0.0117416661 3021.8782
|
|
125 -247.5244233717 0.170E-03 0.7064824904 0.0117432218 3039.8130
|
|
127 -247.5244129342 0.169E-03 0.7063973349 0.0117420490 3064.9543
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 18.670948 GB ] [ VIRT MEM : 40.117947 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9348.697191 s ] [ CPU TIME: 607519.389635 s ] <<<<< ..
|
|
|
|
* Number of generators 2621174
|
|
|
|
.. >>>>> [ RES MEM : 18.670948 GB ] [ VIRT MEM : 40.117947 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9348.703206 s ] [ CPU TIME: 607519.395576 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621174
|
|
* 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 0.8900097094229017
|
|
|
|
Summary at N_det = 2621440
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.43447671
|
|
# PT2 -0.08993622 0.00016924
|
|
# rPT2 -0.08889244 0.00016728
|
|
#
|
|
# E+PT2 -247.52441293 0.00016924
|
|
# E+rPT2 -247.52336915 0.00016728
|
|
# ============ =============================
|
|
|
|
N_det = 2621440
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.792949222909776E-003
|
|
E = -247.434476712626
|
|
Variance = 0.706397334920321
|
|
PT norm = 0.108360735374869
|
|
PT2 = -8.993622162161509E-002
|
|
rPT2 = -8.889244221201144E-002
|
|
E+PT2 = -247.524412934247 +/- 1.692436876033441E-004
|
|
E+rPT2 = -247.523369154838 +/- 1.672794837137368E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.793889601337
|
|
Vee = 287.680076121157
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.157359362823
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0900 -247.60735006
|
|
-0.0922 -247.60204474
|
|
-0.0958 -247.60402646
|
|
-0.1027 -247.59832587
|
|
-0.1135 -247.59311920
|
|
-0.1290 -247.59060857
|
|
-0.1519 -247.58676673
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 705210
|
|
* Number of unique alpha determinants 693372
|
|
|
|
.. >>>>> [ RES MEM : 18.033810 GB ] [ VIRT MEM : 40.154617 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9706.733726 s ] [ CPU TIME: 631480.483484 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5242880
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 9.036549370735884
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4344767142 0.002793 0.235E-03
|
|
2 -247.4364547448 0.003278 0.126E-04
|
|
3 -247.4364989634 0.003328 0.291E-05
|
|
4 -247.4365030199 0.003337 0.162E-06
|
|
5 -247.4365036058 0.003336 0.148E-07
|
|
6 -247.4365037027 0.003336 0.376E-08
|
|
7 -247.4365037256 0.003336 0.946E-09
|
|
8 -247.4365037310 0.003336 0.217E-09
|
|
9 -247.4365037322 0.003336 0.511E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.293030 GB ] [ VIRT MEM : 46.593979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12777.659732 s ] [ CPU TIME: 839539.990229 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.449348 GB ] [ VIRT MEM : 40.576385 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12778.154158 s ] [ CPU TIME: 839546.484513 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4365037322279
|
|
* S^2 of state 1 0.3335723852844818E-02
|
|
* Saved determinants 5242880
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 17.626957 GB ] [ VIRT MEM : 38.860420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12848.545408 s ] [ CPU TIME: 840442.679458 s ] <<<<< ..
|
|
|
|
* Number of generators 5241966
|
|
|
|
.. >>>>> [ RES MEM : 17.626957 GB ] [ VIRT MEM : 38.860420 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12848.557645 s ] [ CPU TIME: 840443.558044 s ] <<<<< ..
|
|
|
|
* Number of selectors 5241966
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 525
|
|
* PT2 Energy denominator -247.4365037322279
|
|
|
|
.. >>>>> [ RES MEM : 18.417908 GB ] [ VIRT MEM : 39.533764 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12854.839853 s ] [ CPU TIME: 840626.670323 s ] <<<<< ..
|
|
|
|
* Number of generators 5241966
|
|
|
|
.. >>>>> [ RES MEM : 18.417908 GB ] [ VIRT MEM : 39.533764 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12854.851584 s ] [ CPU TIME: 840626.681965 s ] <<<<< ..
|
|
|
|
* Number of selectors 5241966
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 525
|
|
* Number of tasks 5737010
|
|
* Number of fragmented tasks 11262
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 37.19836728580296
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5250583000 0.151E-02 0.6992019111 0.0115088043 972.7813
|
|
4 -247.5263183090 0.186E-02 0.7067833220 0.0117087630 1132.3120
|
|
5 -247.5261928383 0.140E-02 0.7045276195 0.0117076437 1315.6110
|
|
6 -247.5261544061 0.112E-02 0.7071635876 0.0116646393 1375.5950
|
|
7 -247.5262419880 0.888E-03 0.7074572491 0.0116847825 1562.0670
|
|
8 -247.5256102719 0.101E-02 0.7008476232 0.0116290538 1721.2910
|
|
9 -247.5256089683 0.853E-03 0.7012437989 0.0116209422 1787.2960
|
|
10 -247.5256936947 0.763E-03 0.7022697731 0.0116249854 1830.5101
|
|
11 -247.5258737279 0.713E-03 0.7043398327 0.0116383513 1959.3000
|
|
12 -247.5259594774 0.655E-03 0.7048070827 0.0116526087 2077.6959
|
|
14 -247.5254999719 0.623E-03 0.7000968964 0.0116086621 2176.9335
|
|
15 -247.5254771763 0.579E-03 0.7002895029 0.0115990214 2285.1530
|
|
18 -247.5254847144 0.525E-03 0.7001523301 0.0116009209 2387.8610
|
|
19 -247.5254629633 0.497E-03 0.7000566607 0.0115985202 2427.3720
|
|
20 -247.5253357444 0.488E-03 0.6988537192 0.0115838546 2659.3992
|
|
21 -247.5254148016 0.492E-03 0.6995587148 0.0115934221 2667.3696
|
|
22 -247.5255630748 0.492E-03 0.7007655887 0.0116133195 2754.0030
|
|
23 -247.5254624702 0.481E-03 0.6995039137 0.0116071593 2771.0810
|
|
25 -247.5255654867 0.466E-03 0.7009251578 0.0116122982 2883.7620
|
|
27 -247.5254827762 0.437E-03 0.7002116329 0.0116035322 2991.3155
|
|
28 -247.5255012083 0.421E-03 0.7004143304 0.0116066106 3086.9920
|
|
29 -247.5254857129 0.406E-03 0.7001147000 0.0116059861 3196.8709
|
|
30 -247.5253884153 0.405E-03 0.6991335045 0.0115953475 3335.5417
|
|
31 -247.5253995325 0.362E-03 0.6994694207 0.0115949790 3364.4015
|
|
32 -247.5252965097 0.365E-03 0.6983946345 0.0115843187 3419.2313
|
|
33 -247.5253008637 0.354E-03 0.6982923974 0.0115880624 3462.0235
|
|
34 -247.5251596765 0.320E-03 0.6967794009 0.0115751795 3589.2720
|
|
35 -247.5253066807 0.345E-03 0.6984362409 0.0115881937 3676.2642
|
|
38 -247.5255073419 0.346E-03 0.7006067658 0.0116042560 3684.1277
|
|
39 -247.5255283336 0.338E-03 0.7006995337 0.0116073176 3795.1014
|
|
41 -247.5255532656 0.327E-03 0.7007930407 0.0116110259 3820.1690
|
|
42 -247.5255183635 0.321E-03 0.7006601180 0.0116048261 4026.0661
|
|
43 -247.5254238581 0.327E-03 0.6998358909 0.0115933051 4032.7210
|
|
45 -247.5254175033 0.314E-03 0.6997100898 0.0115938576 4103.3653
|
|
47 -247.5253798116 0.312E-03 0.6992958516 0.0115906916 4213.3958
|
|
49 -247.5252983735 0.290E-03 0.6984742214 0.0115827419 4298.6368
|
|
50 -247.5254524899 0.324E-03 0.6998933958 0.0116010139 4317.5951
|
|
52 -247.5252592658 0.328E-03 0.6983171666 0.0115754314 4447.4055
|
|
58 -247.5250761481 0.294E-03 0.6967710845 0.0115501189 4509.7510
|
|
59 -247.5250525365 0.290E-03 0.6965846767 0.0115468718 4525.5828
|
|
60 -247.5250453548 0.285E-03 0.6964043307 0.0115476689 4670.0483
|
|
64 -247.5251145140 0.278E-03 0.6971197893 0.0115549270 4672.7455
|
|
65 -247.5251244581 0.274E-03 0.6971652356 0.0115565804 4694.3760
|
|
67 -247.5251633810 0.263E-03 0.6973446288 0.0115633935 4699.7080
|
|
69 -247.5251645515 0.256E-03 0.6974820311 0.0115620112 4848.6150
|
|
71 -247.5251332907 0.249E-03 0.6970821069 0.0115601067 4863.4160
|
|
74 -247.5252498182 0.269E-03 0.6985115251 0.0115678556 4868.4036
|
|
75 -247.5253036039 0.271E-03 0.6989271869 0.0115754213 4870.8659
|
|
76 -247.5252844907 0.268E-03 0.6987154891 0.0115736734 4996.9458
|
|
77 -247.5253037649 0.265E-03 0.6988751038 0.0115760158 5054.2501
|
|
78 -247.5253109457 0.262E-03 0.6989275840 0.0115770797 5148.1489
|
|
81 -247.5253678040 0.256E-03 0.6991999922 0.0115876251 5164.3709
|
|
85 -247.5252990841 0.242E-03 0.6985401932 0.0115803195 5167.4190
|
|
86 -247.5252928887 0.239E-03 0.6984276645 0.0115802289 5231.3010
|
|
91 -247.5251740051 0.234E-03 0.6971819521 0.0115686919 5343.1250
|
|
93 -247.5252165403 0.233E-03 0.6975506900 0.0115733668 5374.0342
|
|
95 -247.5252999188 0.238E-03 0.6984874697 0.0115808667 5417.4510
|
|
97 -247.5252664865 0.234E-03 0.6980041705 0.0115798806 5510.5920
|
|
101 -247.5252859474 0.229E-03 0.6982209867 0.0115814444 5514.0002
|
|
103 -247.5252737249 0.225E-03 0.6981357746 0.0115795702 5550.9194
|
|
104 -247.5252580184 0.222E-03 0.6979609633 0.0115778895 5626.3301
|
|
105 -247.5252685239 0.220E-03 0.6980441727 0.0115791204 5676.3230
|
|
111 -247.5251877126 0.213E-03 0.6973024779 0.0115694734 5757.9496
|
|
113 -247.5251808762 0.206E-03 0.6974599117 0.0115655393 5793.8271
|
|
115 -247.5251572775 0.203E-03 0.6972370066 0.0115626753 5811.8600
|
|
117 -247.5251518544 0.200E-03 0.6972370847 0.0115614181 5821.0243
|
|
118 -247.5251256891 0.200E-03 0.6969949885 0.0115583604 5894.0532
|
|
119 -247.5251286550 0.198E-03 0.6969745690 0.0115592572 5907.5241
|
|
122 -247.5251731168 0.198E-03 0.6974473551 0.0115636263 5945.5617
|
|
123 -247.5251824922 0.189E-03 0.6974580678 0.0115661377 5978.3362
|
|
124 -247.5251860845 0.187E-03 0.6975208544 0.0115660027 5996.2421
|
|
125 -247.5252209620 0.189E-03 0.6978541366 0.0115697038 6039.7390
|
|
126 -247.5252328480 0.188E-03 0.6979299818 0.0115715579 6074.4922
|
|
128 -247.5252493390 0.186E-03 0.6980750637 0.0115734824 6141.9149
|
|
131 -247.5252302405 0.182E-03 0.6979071230 0.0115713402 6152.4990
|
|
134 -247.5252472506 0.184E-03 0.6980471050 0.0115733926 6192.2511
|
|
135 -247.5252584758 0.183E-03 0.6982338369 0.0115736703 6203.3150
|
|
136 -247.5252495058 0.181E-03 0.6980939145 0.0115733490 6267.5221
|
|
137 -247.5252781303 0.182E-03 0.6983808511 0.0115762422 6304.7512
|
|
138 -247.5252627066 0.182E-03 0.6982595958 0.0115741420 6327.7649
|
|
141 -247.5252510798 0.177E-03 0.6980692629 0.0115740117 6352.9086
|
|
142 -247.5252477410 0.176E-03 0.6980286702 0.0115737204 6375.0021
|
|
143 -247.5252439984 0.175E-03 0.6980087908 0.0115730809 6420.0083
|
|
145 -247.5252358764 0.174E-03 0.6979304644 0.0115720371 6441.5690
|
|
146 -247.5252517907 0.173E-03 0.6981108101 0.0115734196 6472.5196
|
|
147 -247.5252551144 0.172E-03 0.6981285144 0.0115739415 6483.3191
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 20.479935 GB ] [ VIRT MEM : 41.205341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19366.183658 s ] [ CPU TIME: 1300051.594732 s ] <<<<< ..
|
|
|
|
* Number of generators 5241966
|
|
|
|
.. >>>>> [ RES MEM : 20.479935 GB ] [ VIRT MEM : 41.205341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19366.195631 s ] [ CPU TIME: 1300051.606243 s ] <<<<< ..
|
|
|
|
* Number of selectors 5241966
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 525
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8915575129259329
|
|
|
|
Summary at N_det = 5242880
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.43650373
|
|
# PT2 -0.08875138 0.00017197
|
|
# rPT2 -0.08773593 0.00017000
|
|
#
|
|
# E+PT2 -247.52525511 0.00017197
|
|
# E+rPT2 -247.52423966 0.00017000
|
|
# ============ =============================
|
|
|
|
N_det = 5242880
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.335723852844818E-003
|
|
E = -247.436503732228
|
|
Variance = 0.698128514426383
|
|
PT norm = 0.107582254363726
|
|
PT2 = -8.875138219601861E-002
|
|
rPT2 = -8.773593165958010E-002
|
|
E+PT2 = -247.525255114424 +/- 1.719672937414954E-004
|
|
E+rPT2 = -247.524239663887 +/- 1.699997268556750E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.794365688706
|
|
Vee = 287.674863619233
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.161020932514
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0889 -247.59027877
|
|
-0.0900 -247.59831123
|
|
-0.0922 -247.59990044
|
|
-0.0958 -247.60272905
|
|
-0.1027 -247.59842531
|
|
-0.1135 -247.59361767
|
|
-0.1290 -247.59107729
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 1223785
|
|
* Number of unique alpha determinants 1207576
|
|
|
|
.. >>>>> [ RES MEM : 20.458912 GB ] [ VIRT MEM : 42.382706 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20471.804052 s ] [ CPU TIME: 1375481.650228 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 10485760
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 17.52162540704012
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4365037327 0.003336 0.266E-03
|
|
2 -247.4387781217 0.003961 0.154E-04
|
|
3 -247.4388286667 0.004025 0.357E-05
|
|
4 -247.4388335670 0.004038 0.162E-06
|
|
5 -247.4388342115 0.004038 0.162E-07
|
|
6 -247.4388343183 0.004038 0.449E-08
|
|
7 -247.4388343462 0.004039 0.123E-08
|
|
8 -247.4388343533 0.004038 0.273E-09
|
|
9 -247.4388343548 0.004038 0.612E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.007576 GB ] [ VIRT MEM : 55.280712 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30149.930184 s ] [ CPU TIME: 2037777.004539 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.320194 GB ] [ VIRT MEM : 43.247494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30150.919007 s ] [ CPU TIME: 2037783.909496 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4388343547697
|
|
* S^2 of state 1 0.4038348483523729E-02
|
|
* Saved determinants 10485760
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 19.771667 GB ] [ VIRT MEM : 39.842400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30296.273655 s ] [ CPU TIME: 2039731.501915 s ] <<<<< ..
|
|
|
|
* Number of generators 10483570
|
|
|
|
.. >>>>> [ RES MEM : 19.771667 GB ] [ VIRT MEM : 39.842400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30296.297458 s ] [ CPU TIME: 2039733.212539 s ] <<<<< ..
|
|
|
|
* Number of selectors 10483570
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -247.4388343547697
|
|
|
|
.. >>>>> [ RES MEM : 21.338146 GB ] [ VIRT MEM : 41.173782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30307.411459 s ] [ CPU TIME: 2040168.752858 s ] <<<<< ..
|
|
|
|
* Number of generators 10483570
|
|
|
|
.. >>>>> [ RES MEM : 21.338146 GB ] [ VIRT MEM : 41.173782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30307.434306 s ] [ CPU TIME: 2040168.775590 s ] <<<<< ..
|
|
|
|
* Number of selectors 10483570
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 11237287
|
|
* Number of fragmented tasks 11390
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 37.74363765828311
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5259797402 0.107E-02 0.6810268365 0.0114222693 1987.8166
|
|
4 -247.5264273078 0.104E-02 0.6846131597 0.0114897950 2212.2042
|
|
5 -247.5264123880 0.766E-03 0.6855994789 0.0114803279 2519.8320
|
|
6 -247.5267869509 0.771E-03 0.6918005723 0.0114778897 2787.9488
|
|
7 -247.5265355369 0.626E-03 0.6890191844 0.0114564245 3253.0525
|
|
8 -247.5265845364 0.541E-03 0.6899364250 0.0114531715 3489.4614
|
|
9 -247.5265210722 0.468E-03 0.6882742502 0.0114618497 3580.6836
|
|
10 -247.5267279402 0.468E-03 0.6900434737 0.0114900214 3748.0074
|
|
11 -247.5265634706 0.470E-03 0.6885436871 0.0114689817 3898.7043
|
|
12 -247.5263957869 0.436E-03 0.6866316273 0.0114540993 4207.8114
|
|
14 -247.5267954473 0.513E-03 0.6911371738 0.0114909731 4499.5815
|
|
15 -247.5272919469 0.718E-03 0.6964488621 0.0115368168 4590.2904
|
|
18 -247.5268135932 0.664E-03 0.6913002764 0.0114929136 4766.9515
|
|
19 -247.5266911985 0.665E-03 0.6903409349 0.0114767193 5057.8364
|
|
20 -247.5267413486 0.632E-03 0.6909292631 0.0114812306 5322.4144
|
|
22 -247.5268348949 0.575E-03 0.6919838941 0.0114888936 5342.6216
|
|
23 -247.5267404629 0.557E-03 0.6913344119 0.0114758754 5391.1935
|
|
24 -247.5266532272 0.540E-03 0.6903394069 0.0114685978 5654.5764
|
|
26 -247.5266360216 0.501E-03 0.6903997154 0.0114628202 5667.8164
|
|
27 -247.5265822686 0.484E-03 0.6899848004 0.0114550816 6025.5635
|
|
28 -247.5266615313 0.474E-03 0.6908965085 0.0114607492 6146.5752
|
|
29 -247.5266658558 0.457E-03 0.6908270467 0.0114628422 6347.5714
|
|
30 -247.5265505280 0.456E-03 0.6896288465 0.0114521446 6536.2905
|
|
31 -247.5266824549 0.461E-03 0.6910864781 0.0114642421 6656.4716
|
|
32 -247.5267335421 0.452E-03 0.6917129005 0.0114670052 6905.6224
|
|
33 -247.5267560800 0.439E-03 0.6917970050 0.0114703614 6957.8046
|
|
34 -247.5266876749 0.407E-03 0.6910987470 0.0114631986 7074.1043
|
|
35 -247.5267247099 0.397E-03 0.6911190672 0.0114714862 7306.7284
|
|
38 -247.5265781663 0.406E-03 0.6897160137 0.0114533741 7374.5715
|
|
39 -247.5264973264 0.404E-03 0.6890572893 0.0114420344 7418.2262
|
|
40 -247.5265727652 0.408E-03 0.6897040632 0.0114510590 7554.2274
|
|
41 -247.5265006551 0.405E-03 0.6890682837 0.0114422806 7732.6394
|
|
43 -247.5264867318 0.389E-03 0.6891612068 0.0114380798 8092.1613
|
|
44 -247.5264480928 0.368E-03 0.6887172387 0.0114348240 8106.8375
|
|
46 -247.5265331417 0.357E-03 0.6895503065 0.0114436153 8143.1695
|
|
47 -247.5264611530 0.349E-03 0.6889540130 0.0114343579 8200.1705
|
|
48 -247.5264113707 0.345E-03 0.6883480502 0.0114310118 8294.2945
|
|
49 -247.5263770838 0.340E-03 0.6879925170 0.0114275672 8487.4815
|
|
50 -247.5264113728 0.333E-03 0.6884284227 0.0114294219 8553.1206
|
|
53 -247.5263955251 0.316E-03 0.6885215121 0.0114242138 8663.0535
|
|
55 -247.5263889005 0.301E-03 0.6886827282 0.0114195210 8744.4315
|
|
56 -247.5264429255 0.301E-03 0.6892166620 0.0114243065 8960.4545
|
|
58 -247.5265290450 0.300E-03 0.6903409098 0.0114286546 8965.0435
|
|
60 -247.5265158651 0.296E-03 0.6904717363 0.0114240653 9093.0334
|
|
61 -247.5264650855 0.296E-03 0.6899136956 0.0114194192 9241.0335
|
|
63 -247.5264319138 0.284E-03 0.6894526578 0.0114179773 9273.8415
|
|
65 -247.5264503460 0.275E-03 0.6895721069 0.0114209719 9386.9345
|
|
68 -247.5264814483 0.260E-03 0.6900172703 0.0114216665 9453.7035
|
|
70 -247.5264311085 0.256E-03 0.6895481905 0.0114157628 9477.9324
|
|
71 -247.5264161979 0.252E-03 0.6894498058 0.0114140491 9671.9664
|
|
75 -247.5263376495 0.248E-03 0.6887504527 0.0114048854 9898.5354
|
|
80 -247.5263675888 0.227E-03 0.6886996681 0.0114133204 9925.1755
|
|
81 -247.5263861835 0.225E-03 0.6889544250 0.0114145952 9952.0294
|
|
82 -247.5263746089 0.223E-03 0.6889638722 0.0114118674 9994.9915
|
|
83 -247.5264362317 0.228E-03 0.6895224275 0.0114184143 10029.7834
|
|
84 -247.5263837931 0.232E-03 0.6889008131 0.0114149035 10044.8715
|
|
85 -247.5263779407 0.230E-03 0.6888617387 0.0114139592 10119.4245
|
|
86 -247.5263574192 0.228E-03 0.6885671378 0.0114131071 10154.8507
|
|
87 -247.5263407808 0.226E-03 0.6883773926 0.0114116064 10224.4944
|
|
89 -247.5263995631 0.225E-03 0.6890172867 0.0114173108 10256.3027
|
|
90 -247.5264178081 0.223E-03 0.6891460071 0.0114197701 10304.0303
|
|
91 -247.5263910963 0.222E-03 0.6888512005 0.0114174939 10372.3264
|
|
92 -247.5263761239 0.219E-03 0.6886957229 0.0114161549 10395.4895
|
|
93 -247.5263881794 0.217E-03 0.6887635660 0.0114181605 10489.7884
|
|
96 -247.5263663423 0.211E-03 0.6885438257 0.0114158291 10564.0044
|
|
97 -247.5263569946 0.209E-03 0.6884934867 0.0114144490 10610.8104
|
|
98 -247.5263996615 0.206E-03 0.6889911203 0.0114177966 10647.1864
|
|
101 -247.5264029205 0.203E-03 0.6889722334 0.0114190176 10717.3695
|
|
103 -247.5263507160 0.202E-03 0.6884752277 0.0114132149 10739.4663
|
|
104 -247.5263280473 0.202E-03 0.6882631283 0.0114105661 10833.5356
|
|
105 -247.5262763483 0.198E-03 0.6879150358 0.0114026073 10863.2364
|
|
106 -247.5262562699 0.197E-03 0.6877315725 0.0114001043 10885.5501
|
|
107 -247.5262430076 0.196E-03 0.6875813818 0.0113989082 10921.2584
|
|
109 -247.5262528363 0.192E-03 0.6876519597 0.0114000763 10944.3369
|
|
110 -247.5262841952 0.193E-03 0.6879180198 0.0114040699 10967.8486
|
|
111 -247.5262520295 0.194E-03 0.6876246963 0.0114006173 11019.2036
|
|
112 -247.5262652703 0.193E-03 0.6877539177 0.0114020302 11041.3056
|
|
113 -247.5262488791 0.192E-03 0.6875873568 0.0114005232 11098.7754
|
|
114 -247.5262789685 0.188E-03 0.6877948065 0.0114051904 11191.2205
|
|
117 -247.5262577693 0.184E-03 0.6877214975 0.0114009656 11223.0545
|
|
119 -247.5262558498 0.181E-03 0.6877125073 0.0114006055 11241.5365
|
|
120 -247.5262709023 0.180E-03 0.6878499510 0.0114025151 11300.3915
|
|
121 -247.5262546165 0.179E-03 0.6876567653 0.0114012990 11310.9025
|
|
122 -247.5262590857 0.178E-03 0.6876630789 0.0114022491 11395.2647
|
|
123 -247.5263245497 0.187E-03 0.6882620938 0.0114103493 11440.0575
|
|
124 -247.5263074294 0.186E-03 0.6881272151 0.0114081434 11502.1656
|
|
125 -247.5262959958 0.185E-03 0.6880097831 0.0114068850 11566.0664
|
|
126 -247.5262829622 0.184E-03 0.6878759679 0.0114055172 11659.5022
|
|
128 -247.5263225402 0.183E-03 0.6882830870 0.0114097896 11677.4754
|
|
129 -247.5263084093 0.182E-03 0.6881471398 0.0114083069 11721.2234
|
|
131 -247.5263198935 0.182E-03 0.6882643141 0.0114091978 11838.3824
|
|
135 -247.5263064104 0.178E-03 0.6883148463 0.0114051826 11901.3334
|
|
136 -247.5263296424 0.178E-03 0.6885702854 0.0114073470 11921.1825
|
|
137 -247.5263223930 0.177E-03 0.6885298924 0.0114059871 11954.4545
|
|
138 -247.5263219179 0.175E-03 0.6885662559 0.0114053610 12021.3953
|
|
141 -247.5263077982 0.172E-03 0.6884110789 0.0114039497 12075.4904
|
|
142 -247.5262989738 0.170E-03 0.6882449645 0.0114043049 12105.0602
|
|
143 -247.5262991786 0.169E-03 0.6882428391 0.0114045596 12152.3910
|
|
144 -247.5263043261 0.168E-03 0.6883612932 0.0114043395 12200.2651
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 23.491997 GB ] [ VIRT MEM : 43.095383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42574.592413 s ] [ CPU TIME: 2916012.264393 s ] <<<<< ..
|
|
|
|
* Number of generators 10483570
|
|
|
|
.. >>>>> [ RES MEM : 23.491997 GB ] [ VIRT MEM : 43.095383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42574.614360 s ] [ CPU TIME: 2916012.286230 s ] <<<<< ..
|
|
|
|
* Number of selectors 10483570
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8932496121140683
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.43883435
|
|
# PT2 -0.08746808 0.00016670
|
|
# rPT2 -0.08648185 0.00016482
|
|
#
|
|
# E+PT2 -247.52630244 0.00016670
|
|
# E+rPT2 -247.52531621 0.00016482
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.038348483523729E-003
|
|
E = -247.438834354770
|
|
Variance = 0.688348603963131
|
|
PT norm = 0.106789071890489
|
|
PT2 = -8.746808266782111E-002
|
|
rPT2 = -8.648185177031664E-002
|
|
E+PT2 = -247.526302437438 +/- 1.667025421681091E-004
|
|
E+rPT2 = -247.525316206540 +/- 1.648229171350201E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.796066279640
|
|
Vee = 287.669741434050
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.165513086089
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0877 -247.59955502
|
|
-0.0889 -247.59520945
|
|
-0.0900 -247.59793348
|
|
-0.0922 -247.59923169
|
|
-0.0958 -247.60187607
|
|
-0.1027 -247.59852625
|
|
-0.1135 -247.59405124
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 2113547
|
|
* Number of unique alpha determinants 2078993
|
|
|
|
.. >>>>> [ RES MEM : 24.970070 GB ] [ VIRT MEM : 46.502483 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46687.370646 s ] [ CPU TIME: 3194760.141600 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20971520
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 34.05637045204639
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4388343553 0.004038 0.327E-03
|
|
2 -247.4416165667 0.004827 0.221E-04
|
|
3 -247.4416849318 0.004919 0.500E-05
|
|
4 -247.4416920207 0.004941 0.232E-06
|
|
5 -247.4416929708 0.004943 0.250E-07
|
|
6 -247.4416931382 0.004944 0.713E-08
|
|
7 -247.4416931831 0.004945 0.197E-08
|
|
8 -247.4416931944 0.004945 0.450E-09
|
|
9 -247.4416931970 0.004945 0.104E-09
|
|
10 -247.4416931975 0.004945 0.236E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 45.257458 GB ] [ VIRT MEM : 70.509289 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87500.929284 s ] [ CPU TIME: 5962129.658365 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.788849 GB ] [ VIRT MEM : 46.288078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87502.919426 s ] [ CPU TIME: 5962137.559112 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4416931975181
|
|
* S^2 of state 1 0.4944691991760459E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 23.581100 GB ] [ VIRT MEM : 41.900650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87785.202741 s ] [ CPU TIME: 5965656.477742 s ] <<<<< ..
|
|
|
|
* Number of generators 20965965
|
|
|
|
.. >>>>> [ RES MEM : 23.581100 GB ] [ VIRT MEM : 41.900650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87785.248263 s ] [ CPU TIME: 5965659.744010 s ] <<<<< ..
|
|
|
|
* Number of selectors 20965965
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -247.4416931975181
|
|
|
|
.. >>>>> [ RES MEM : 26.709721 GB ] [ VIRT MEM : 44.560646 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87803.035577 s ] [ CPU TIME: 5966411.024097 s ] <<<<< ..
|
|
|
|
* Number of generators 20965965
|
|
|
|
.. >>>>> [ RES MEM : 26.709721 GB ] [ VIRT MEM : 44.560646 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87803.079150 s ] [ CPU TIME: 5966411.067508 s ] <<<<< ..
|
|
|
|
* Number of selectors 20965965
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 21727498
|
|
* Number of fragmented tasks 11549
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 38.80878089945763
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5267909389 0.178E-02 0.6691996540 0.0111065919 2941.3131
|
|
4 -247.5264518890 0.121E-02 0.6649442562 0.0110861088 3482.1924
|
|
5 -247.5264890659 0.925E-03 0.6654928470 0.0110861042 4129.7103
|
|
6 -247.5268436176 0.766E-03 0.6702483528 0.0111023252 4565.0264
|
|
7 -247.5281383999 0.150E-02 0.6818748610 0.0112520166 5183.2237
|
|
8 -247.5279795247 0.128E-02 0.6801658862 0.0112352762 5528.0833
|
|
9 -247.5277123261 0.113E-02 0.6783603445 0.0111942808 6149.8815
|
|
10 -247.5272912150 0.109E-02 0.6742034871 0.0111511811 6210.5043
|
|
11 -247.5275146176 0.100E-02 0.6759788436 0.0111790909 6226.5504
|
|
12 -247.5275362479 0.915E-03 0.6759598967 0.0111854491 6879.1254
|
|
14 -247.5276167176 0.781E-03 0.6768293194 0.0111908665 7172.8474
|
|
15 -247.5279123424 0.802E-03 0.6800230066 0.0112169382 7557.2007
|
|
18 -247.5275784568 0.692E-03 0.6764527904 0.0111878435 8036.3583
|
|
19 -247.5275736557 0.660E-03 0.6768099649 0.0111835059 8465.0674
|
|
20 -247.5277594575 0.654E-03 0.6784929387 0.0112044878 8811.5015
|
|
22 -247.5277469180 0.579E-03 0.6790969075 0.0111962371 8848.3159
|
|
23 -247.5276695202 0.559E-03 0.6779261516 0.0111945260 9178.1144
|
|
24 -247.5278128294 0.554E-03 0.6798356968 0.0112013315 9341.5344
|
|
26 -247.5278034484 0.498E-03 0.6799791661 0.0111981882 9743.4565
|
|
27 -247.5279917372 0.515E-03 0.6816533341 0.0112201973 9826.0405
|
|
28 -247.5280854064 0.505E-03 0.6824202795 0.0112335476 10273.9994
|
|
29 -247.5281026255 0.488E-03 0.6825576998 0.0112353297 10582.4204
|
|
30 -247.5280761338 0.472E-03 0.6822155713 0.0112333915 10812.9226
|
|
31 -247.5281294936 0.436E-03 0.6827324855 0.0112392567 10824.0062
|
|
32 -247.5280721567 0.426E-03 0.6825148728 0.0112279928 11375.8994
|
|
33 -247.5280517169 0.414E-03 0.6820804001 0.0112287898 11600.0504
|
|
34 -247.5280325033 0.400E-03 0.6817396180 0.0112300748 11980.8183
|
|
37 -247.5278815690 0.401E-03 0.6799053181 0.0112203104 12153.7555
|
|
38 -247.5280152639 0.413E-03 0.6813445197 0.0112336681 12302.3004
|
|
39 -247.5279655467 0.405E-03 0.6808271841 0.0112285672 12416.9534
|
|
41 -247.5279574799 0.404E-03 0.6806578261 0.0112286895 12968.1486
|
|
42 -247.5279476708 0.394E-03 0.6807561592 0.0112257684 13170.5329
|
|
43 -247.5279684230 0.385E-03 0.6810826161 0.0112255231 13400.2545
|
|
44 -247.5279805095 0.374E-03 0.6807567138 0.0112340231 13574.0084
|
|
46 -247.5279489944 0.359E-03 0.6803116701 0.0112323128 13631.9564
|
|
47 -247.5279481926 0.352E-03 0.6803867391 0.0112308030 13950.0515
|
|
50 -247.5279217977 0.328E-03 0.6800031846 0.0112302342 14089.4524
|
|
51 -247.5278748611 0.325E-03 0.6796858973 0.0112227902 14392.1345
|
|
53 -247.5279252598 0.313E-03 0.6803720648 0.0112251453 14706.5768
|
|
56 -247.5279428919 0.302E-03 0.6804504042 0.0112278893 14960.5664
|
|
60 -247.5278048263 0.291E-03 0.6792304328 0.0112114566 15185.0175
|
|
61 -247.5277975550 0.286E-03 0.6791413964 0.0112105537 15334.5414
|
|
64 -247.5278795161 0.280E-03 0.6797771748 0.0112213138 15384.7624
|
|
67 -247.5279737991 0.266E-03 0.6807360732 0.0112305254 15708.1846
|
|
68 -247.5279438671 0.264E-03 0.6805822180 0.0112256814 15777.9074
|
|
70 -247.5280107649 0.255E-03 0.6809087617 0.0112371603 15888.4293
|
|
71 -247.5279778638 0.254E-03 0.6805203952 0.0112346316 16011.5603
|
|
73 -247.5279467637 0.248E-03 0.6801822083 0.0112316182 16138.5754
|
|
75 -247.5277631863 0.258E-03 0.6785691154 0.0112092768 16413.6234
|
|
76 -247.5277539160 0.255E-03 0.6784559957 0.0112086151 16459.2474
|
|
79 -247.5277913501 0.248E-03 0.6789510142 0.0112103148 16606.6537
|
|
80 -247.5278054485 0.257E-03 0.6792802755 0.0112099039 16615.0434
|
|
81 -247.5277786096 0.255E-03 0.6790236936 0.0112069002 16714.0403
|
|
82 -247.5277314106 0.256E-03 0.6786004838 0.0112012758 16769.3234
|
|
84 -247.5278115851 0.258E-03 0.6794132096 0.0112088258 16981.0946
|
|
86 -247.5277995538 0.252E-03 0.6792006452 0.0112087636 17041.6485
|
|
87 -247.5278219116 0.250E-03 0.6794268421 0.0112109206 17128.4234
|
|
89 -247.5278746534 0.248E-03 0.6799149624 0.0112165233 17197.4235
|
|
90 -247.5278558484 0.246E-03 0.6797115440 0.0112148277 17243.3208
|
|
91 -247.5278297877 0.245E-03 0.6794572661 0.0112120826 17330.5506
|
|
92 -247.5279208978 0.232E-03 0.6802865883 0.0112219640 17446.5235
|
|
93 -247.5279199152 0.229E-03 0.6803070949 0.0112212973 17461.5908
|
|
94 -247.5278716317 0.232E-03 0.6798287120 0.0112163560 17572.9766
|
|
96 -247.5278721939 0.227E-03 0.6798585771 0.0112160519 17634.9264
|
|
97 -247.5278904870 0.226E-03 0.6800725777 0.0112176071 17741.8997
|
|
98 -247.5278678913 0.225E-03 0.6798496208 0.0112153168 17763.8234
|
|
100 -247.5278710442 0.223E-03 0.6798675249 0.0112152991 17844.3785
|
|
103 -247.5278415855 0.215E-03 0.6796568625 0.0112107653 17960.1844
|
|
104 -247.5278195629 0.214E-03 0.6794387205 0.0112083441 18056.0735
|
|
105 -247.5278515258 0.215E-03 0.6797105927 0.0112120691 18169.6992
|
|
107 -247.5278537515 0.204E-03 0.6797810846 0.0112111409 18224.5554
|
|
109 -247.5278550644 0.201E-03 0.6798706995 0.0112104850 18285.1245
|
|
110 -247.5278638645 0.199E-03 0.6799334781 0.0112116665 18319.6235
|
|
111 -247.5278656013 0.197E-03 0.6799839591 0.0112114829 18416.4183
|
|
112 -247.5278590682 0.196E-03 0.6798998612 0.0112109876 18422.0725
|
|
113 -247.5278688903 0.194E-03 0.6800290856 0.0112115813 18562.8316
|
|
114 -247.5278546941 0.193E-03 0.6798486272 0.0112106352 18592.9064
|
|
115 -247.5278485400 0.192E-03 0.6796253710 0.0112126781 18661.4774
|
|
117 -247.5278147916 0.190E-03 0.6792887533 0.0112090896 18678.0534
|
|
118 -247.5278146728 0.189E-03 0.6793056005 0.0112090244 18748.6398
|
|
119 -247.5278152384 0.187E-03 0.6793190237 0.0112088447 18761.0011
|
|
120 -247.5278057425 0.186E-03 0.6792641216 0.0112071173 18908.2945
|
|
122 -247.5278073808 0.183E-03 0.6793527631 0.0112066137 18943.6614
|
|
123 -247.5278259389 0.182E-03 0.6795357363 0.0112084479 19073.7750
|
|
124 -247.5278345714 0.179E-03 0.6795624645 0.0112101569 19194.3114
|
|
125 -247.5278371279 0.177E-03 0.6796007921 0.0112102379 19286.4034
|
|
126 -247.5278361604 0.176E-03 0.6795966862 0.0112099334 19359.0056
|
|
127 -247.5278589206 0.176E-03 0.6798414085 0.0112120860 19373.4974
|
|
128 -247.5278706082 0.175E-03 0.6800170314 0.0112124459 19489.5468
|
|
129 -247.5278683578 0.174E-03 0.6800206160 0.0112119101 19523.9434
|
|
131 -247.5278622638 0.171E-03 0.6799194263 0.0112116125 19623.1245
|
|
132 -247.5278098393 0.173E-03 0.6793068371 0.0112075421 19681.8631
|
|
135 -247.5278189237 0.171E-03 0.6794218109 0.0112081729 19699.8426
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 28.154491 GB ] [ VIRT MEM : 45.777943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 107585.990424 s ] [ CPU TIME: 7376455.042878 s ] <<<<< ..
|
|
|
|
* Number of generators 20965965
|
|
|
|
.. >>>>> [ RES MEM : 28.154491 GB ] [ VIRT MEM : 45.777943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 107586.036685 s ] [ CPU TIME: 7376455.088968 s ] <<<<< ..
|
|
|
|
* Number of selectors 20965965
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8950680623287548
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.44169320
|
|
# PT2 -0.08612573 0.00017096
|
|
# rPT2 -0.08517111 0.00016907
|
|
#
|
|
# E+PT2 -247.52781892 0.00017096
|
|
# E+rPT2 -247.52686431 0.00016907
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.944691991760459E-003
|
|
E = -247.441693197518
|
|
Variance = 0.679421810884576
|
|
PT norm = 0.105868658880530
|
|
PT2 = -8.612572615307842E-002
|
|
rPT2 = -8.517111358312875E-002
|
|
E+PT2 = -247.527818923671 +/- 1.709613044124629E-004
|
|
E+rPT2 = -247.526864311101 +/- 1.690663791972367E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.797802520729
|
|
Vee = 287.663384557432
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.170747361047
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0865 -247.62745937
|
|
-0.0877 -247.61405592
|
|
-0.0889 -247.60624069
|
|
-0.0900 -247.60469852
|
|
-0.0922 -247.60298021
|
|
-0.0958 -247.60340857
|
|
-0.1027 -247.59966621
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 3477006
|
|
* Number of unique alpha determinants 3488391
|
|
|
|
.. >>>>> [ RES MEM : 33.285969 GB ] [ VIRT MEM : 53.437164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 124945.237345 s ] [ CPU TIME: 8540284.209937 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 41943023
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 65.93035046756268
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4416931981 0.004945 0.543E-03
|
|
2 -247.4463103188 0.006054 0.528E-04
|
|
3 -247.4464460546 0.006213 0.108E-04
|
|
4 -247.4464632269 0.006261 0.559E-06
|
|
5 -247.4464657000 0.006266 0.748E-07
|
|
6 -247.4464661967 0.006266 0.216E-07
|
|
7 -247.4464663294 0.006266 0.596E-08
|
|
8 -247.4464663646 0.006267 0.148E-08
|
|
9 -247.4464663731 0.006267 0.360E-09
|
|
10 -247.4464663750 0.006267 0.803E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 73.804188 GB ] [ VIRT MEM : 101.417580 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 296902.073628 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 32.866730 GB ] [ VIRT MEM : 52.979572 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 296905.975399 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.4464663749529
|
|
* S^2 of state 1 0.6266557198946066E-02
|
|
* Saved determinants 41943023
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 30.619118 GB ] [ VIRT MEM : 45.626633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 297465.749462 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 41930502
|
|
|
|
.. >>>>> [ RES MEM : 30.619118 GB ] [ VIRT MEM : 45.626633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 297465.843340 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 41930502
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -247.4464663749529
|
|
|
|
.. >>>>> [ RES MEM : 37.180683 GB ] [ VIRT MEM : 51.251163 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 297499.509724 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 41930502
|
|
|
|
.. >>>>> [ RES MEM : 37.180683 GB ] [ VIRT MEM : 51.251163 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 297499.600020 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 41930502
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 42704921
|
|
* Number of fragmented tasks 11829
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 40.93905926324427
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -247.5280682434 0.249E-02 0.6464454684 0.0105734527 5013.0860
|
|
4 -247.5279487588 0.152E-02 0.6442550443 0.0105794382 5960.7083
|
|
5 -247.5276580439 0.119E-02 0.6413540273 0.0105502285 7058.0762
|
|
6 -247.5279116062 0.106E-02 0.6424192756 0.0105929843 7950.5207
|
|
7 -247.5287196249 0.122E-02 0.6501026499 0.0106790155 8595.5757
|
|
8 -247.5300506836 0.184E-02 0.6610133102 0.0108492370 9589.2603
|
|
9 -247.5296665313 0.165E-02 0.6578311811 0.0107982039 10497.2939
|
|
10 -247.5294760775 0.148E-02 0.6559618037 0.0107768825 10754.5239
|
|
11 -247.5299269296 0.140E-02 0.6602312239 0.0108238747 10959.1667
|
|
12 -247.5299312812 0.122E-02 0.6610375173 0.0108132867 11663.8367
|
|
13 -247.5297114627 0.114E-02 0.6595145329 0.0107839309 11877.0177
|
|
14 -247.5297014254 0.106E-02 0.6601035174 0.0107737166 12485.6032
|
|
15 -247.5298568397 0.101E-02 0.6620041506 0.0107872565 12831.7339
|
|
16 -247.5299106814 0.943E-03 0.6622845404 0.0107960435 13032.5218
|
|
17 -247.5299440698 0.886E-03 0.6632643202 0.0107911127 13487.1700
|
|
18 -247.5299200715 0.834E-03 0.6628802470 0.0107924192 13586.5254
|
|
19 -247.5300769686 0.814E-03 0.6638022645 0.0108176329 14416.6563
|
|
20 -247.5302156190 0.785E-03 0.6645517323 0.0108419597 15028.8066
|
|
21 -247.5301837840 0.746E-03 0.6641594081 0.0108419496 15494.5127
|
|
22 -247.5302262187 0.708E-03 0.6640680159 0.0108524286 15585.3914
|
|
23 -247.5302747044 0.678E-03 0.6641923037 0.0108632492 15775.0537
|
|
24 -247.5302749094 0.648E-03 0.6644912756 0.0108589045 16151.1646
|
|
25 -247.5302655401 0.617E-03 0.6642030008 0.0108613123 16370.9483
|
|
26 -247.5301116544 0.613E-03 0.6626285569 0.0108473935 16497.0199
|
|
27 -247.5301194633 0.590E-03 0.6626503302 0.0108494736 17232.2001
|
|
28 -247.5300501195 0.572E-03 0.6619445914 0.0108421941 17900.1221
|
|
29 -247.5300084017 0.554E-03 0.6617124065 0.0108346533 18415.9887
|
|
30 -247.5299874470 0.535E-03 0.6612540589 0.0108357590 18979.3023
|
|
31 -247.5299925059 0.512E-03 0.6612478897 0.0108372693 19120.3113
|
|
32 -247.5300558638 0.500E-03 0.6619867967 0.0108425773 19725.3878
|
|
33 -247.5300145348 0.486E-03 0.6614059704 0.0108398565 20381.4136
|
|
34 -247.5299859209 0.458E-03 0.6608685191 0.0108396885 20691.5391
|
|
35 -247.5299745623 0.444E-03 0.6606804967 0.0108396413 20944.0460
|
|
36 -247.5299835908 0.432E-03 0.6609969138 0.0108380521 21156.5568
|
|
37 -247.5299606550 0.403E-03 0.6611436647 0.0108307781 21702.9692
|
|
40 -247.5299770112 0.380E-03 0.6616595282 0.0108267246 21873.6475
|
|
41 -247.5299217177 0.375E-03 0.6610358991 0.0108219154 22304.5990
|
|
42 -247.5299570591 0.367E-03 0.6612147419 0.0108274899 22735.3957
|
|
43 -247.5298873556 0.366E-03 0.6604063504 0.0108223155 23261.9525
|
|
44 -247.5299029294 0.363E-03 0.6606268695 0.0108222788 23829.0024
|
|
46 -247.5298904405 0.347E-03 0.6606694890 0.0108190259 24070.0890
|
|
47 -247.5298717145 0.344E-03 0.6605633962 0.0108154319 24129.1518
|
|
48 -247.5298474155 0.338E-03 0.6600811191 0.0108159293 24324.7389
|
|
49 -247.5298298665 0.331E-03 0.6600583984 0.0108122029 24852.6598
|
|
51 -247.5298143872 0.319E-03 0.6599088693 0.0108122984 24940.9719
|
|
52 -247.5299019053 0.315E-03 0.6605578924 0.0108241470 25135.7244
|
|
53 -247.5298550288 0.312E-03 0.6601037482 0.0108195305 25624.3940
|
|
55 -247.5299964391 0.327E-03 0.6614907974 0.0108347390 25716.7097
|
|
56 -247.5299843255 0.321E-03 0.6615086415 0.0108323634 25996.6857
|
|
58 -247.5299745417 0.310E-03 0.6614841062 0.0108301486 26100.8269
|
|
59 -247.5299509959 0.305E-03 0.6612802509 0.0108273243 26384.1614
|
|
60 -247.5298923878 0.306E-03 0.6607401207 0.0108201879 26556.5664
|
|
61 -247.5299064332 0.284E-03 0.6606665047 0.0108252804 26662.7569
|
|
62 -247.5299015935 0.280E-03 0.6605807535 0.0108248752 26756.8513
|
|
63 -247.5299093606 0.275E-03 0.6606847143 0.0108252443 26891.8828
|
|
64 -247.5299058527 0.271E-03 0.6605415244 0.0108263380 27186.9487
|
|
65 -247.5298646861 0.270E-03 0.6601325918 0.0108219829 27533.8808
|
|
69 -247.5297503153 0.258E-03 0.6591425654 0.0108082061 27682.5248
|
|
70 -247.5296929708 0.256E-03 0.6586459333 0.0108009380 27887.1837
|
|
71 -247.5296699082 0.253E-03 0.6583960704 0.0107986898 28019.3210
|
|
72 -247.5296681536 0.249E-03 0.6583115767 0.0107991735 28269.4702
|
|
73 -247.5296651949 0.246E-03 0.6582660905 0.0107987934 28519.2855
|
|
75 -247.5296976437 0.244E-03 0.6585208548 0.0108032753 28932.4550
|
|
78 -247.5296370281 0.241E-03 0.6577638448 0.0107990459 29092.1815
|
|
79 -247.5296295872 0.239E-03 0.6575460018 0.0108003483 29312.8908
|
|
80 -247.5296186462 0.236E-03 0.6574015728 0.0107995852 29385.6307
|
|
81 -247.5296001718 0.234E-03 0.6572053408 0.0107979120 29477.9111
|
|
82 -247.5296427369 0.235E-03 0.6576862995 0.0108017081 29615.3212
|
|
83 -247.5296474547 0.232E-03 0.6576159790 0.0108035474 29631.6731
|
|
84 -247.5296376498 0.230E-03 0.6576144396 0.0108013116 29872.9287
|
|
85 -247.5296253897 0.227E-03 0.6574881513 0.0108001944 29937.8978
|
|
86 -247.5296417100 0.225E-03 0.6575614215 0.0108030300 30168.8468
|
|
87 -247.5296433329 0.223E-03 0.6575461231 0.0108035584 30303.5087
|
|
88 -247.5296154135 0.222E-03 0.6572535995 0.0108007963 30379.1477
|
|
89 -247.5296997293 0.235E-03 0.6580062647 0.0108106962 30470.3766
|
|
90 -247.5297631537 0.241E-03 0.6588077222 0.0108153385 30511.2267
|
|
91 -247.5298278987 0.239E-03 0.6592465057 0.0108249913 30715.3920
|
|
92 -247.5297917628 0.239E-03 0.6588575124 0.0108215626 30822.3941
|
|
93 -247.5297871352 0.237E-03 0.6588250094 0.0108209682 30944.6581
|
|
94 -247.5297774842 0.234E-03 0.6588176607 0.0108189208 30953.7978
|
|
95 -247.5297779950 0.232E-03 0.6588232231 0.0108187841 30977.5336
|
|
96 -247.5297786659 0.229E-03 0.6588086917 0.0108191155 31204.4067
|
|
97 -247.5297509181 0.229E-03 0.6585298551 0.0108164380 31329.8399
|
|
98 -247.5297436271 0.226E-03 0.6584765168 0.0108154068 31429.8647
|
|
100 -247.5298034576 0.223E-03 0.6587953164 0.0108253808 31558.5859
|
|
101 -247.5297820529 0.222E-03 0.6585621094 0.0108235596 31594.5796
|
|
102 -247.5297643735 0.221E-03 0.6583827136 0.0108216571 31605.1687
|
|
103 -247.5297974074 0.221E-03 0.6587348467 0.0108251520 31846.9237
|
|
104 -247.5297745856 0.220E-03 0.6584781730 0.0108231767 32036.4110
|
|
105 -247.5297562913 0.219E-03 0.6582743783 0.0108215400 32234.5906
|
|
107 -247.5297794657 0.216E-03 0.6585466887 0.0108233813 32254.7837
|
|
109 -247.5298294222 0.214E-03 0.6589336623 0.0108304810 32391.2624
|
|
110 -247.5298552206 0.214E-03 0.6591958353 0.0108334777 32515.6587
|
|
111 -247.5298933193 0.215E-03 0.6596084787 0.0108370742 32656.9218
|
|
112 -247.5299032681 0.213E-03 0.6596927272 0.0108384719 32683.5508
|
|
113 -247.5298939855 0.212E-03 0.6596462952 0.0108367866 32808.6234
|
|
114 -247.5299077177 0.210E-03 0.6597455352 0.0108386572 33018.9167
|
|
115 -247.5299050386 0.208E-03 0.6597166063 0.0108384830 33125.8980
|
|
116 -247.5299264731 0.208E-03 0.6599783586 0.0108402035 33156.4415
|
|
118 -247.5298992955 0.203E-03 0.6598767245 0.0108343959 33182.6827
|
|
119 -247.5298849727 0.202E-03 0.6596912798 0.0108334723 33262.5877
|
|
120 -247.5298673689 0.201E-03 0.6595091802 0.0108317545 33422.7776
|
|
121 -247.5298645927 0.199E-03 0.6594412657 0.0108322413 33468.8477
|
|
122 -247.5298645018 0.198E-03 0.6593814426 0.0108330562 33568.4177
|
|
123 -247.5299025831 0.200E-03 0.6597213177 0.0108373951 33824.5228
|
|
124 -247.5298943725 0.198E-03 0.6596327836 0.0108366393 33973.9007
|
|
125 -247.5298786578 0.196E-03 0.6595707748 0.0108333811 34180.4759
|
|
126 -247.5298886240 0.194E-03 0.6597436484 0.0108334386 34303.4333
|
|
127 -247.5298762948 0.193E-03 0.6596025712 0.0108323985 34364.5837
|
|
128 -247.5298839614 0.192E-03 0.6596013694 0.0108341590 34496.4127
|
|
129 -247.5298845248 0.190E-03 0.6596394419 0.0108338384 34518.0869
|
|
131 -247.5298999288 0.190E-03 0.6599062050 0.0108340269 34661.5677
|
|
132 -247.5298849774 0.189E-03 0.6597583081 0.0108324906 34689.5979
|
|
133 -247.5299059728 0.188E-03 0.6599934889 0.0108344356 34729.2632
|
|
134 -247.5298907793 0.188E-03 0.6598375762 0.0108329029 34873.1182
|
|
135 -247.5298913411 0.186E-03 0.6598574400 0.0108328888 34921.0737
|
|
136 -247.5298842015 0.185E-03 0.6597774097 0.0108323694 35147.1099
|
|
137 -247.5299306322 0.189E-03 0.6602874649 0.0108365163 35234.8857
|
|
138 -247.5299118130 0.189E-03 0.6600902099 0.0108347380 35356.1758
|
|
139 -247.5298883153 0.189E-03 0.6598217908 0.0108328581 35412.8977
|
|
140 -247.5298698160 0.189E-03 0.6596376065 0.0108308644 35427.9981
|
|
141 -247.5298611951 0.188E-03 0.6595734363 0.0108294143 35518.4677
|
|
142 -247.5298533422 0.187E-03 0.6594866239 0.0108285792 35636.5178
|
|
143 -247.5298660695 0.186E-03 0.6596348320 0.0108297431 35846.9957
|
|
144 -247.5298613569 0.184E-03 0.6595741373 0.0108294613 35901.9358
|
|
145 -247.5298666614 0.183E-03 0.6596244018 0.0108298147 35978.2377
|
|
146 -247.5298868870 0.180E-03 0.6597157134 0.0108337172 36013.6268
|
|
147 -247.5298675514 0.179E-03 0.6595202001 0.0108317017 36180.2876
|
|
148 -247.5298566157 0.178E-03 0.6594095256 0.0108304948 36286.8605
|
|
149 -247.5298688933 0.178E-03 0.6595719248 0.0108313076 36386.8406
|
|
150 -247.5298966501 0.179E-03 0.6598367827 0.0108343889 36430.9220
|
|
151 -247.5299179330 0.179E-03 0.6600851475 0.0108361092 36542.4079
|
|
152 -247.5299114238 0.178E-03 0.6599891259 0.0108358836 36717.4927
|
|
153 -247.5299128990 0.177E-03 0.6600315566 0.0108357794 36836.8850
|
|
154 -247.5299410421 0.176E-03 0.6603035791 0.0108386047 36998.9799
|
|
155 -247.5299656983 0.177E-03 0.6605695334 0.0108409680 37169.4877
|
|
156 -247.5299792505 0.176E-03 0.6607195905 0.0108421300 37231.4241
|
|
157 -247.5299707024 0.175E-03 0.6605966862 0.0108417338 37358.3317
|
|
158 -247.5299698737 0.174E-03 0.6606285934 0.0108412631 37405.8549
|
|
159 -247.5299894901 0.174E-03 0.6608324402 0.0108432700 37534.9448
|
|
160 -247.5299787078 0.174E-03 0.6607202765 0.0108422149 37643.8626
|
|
161 -247.5299784641 0.173E-03 0.6607133249 0.0108422045 37685.0180
|
|
162 -247.5299696192 0.172E-03 0.6606455990 0.0108411099 37783.7578
|
|
163 -247.5299745222 0.166E-03 0.6606215416 0.0108425760 37987.5268
|
|
164 -247.5299682350 0.165E-03 0.6605628365 0.0108418269 38101.9739
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 37.050846 GB ] [ VIRT MEM : 50.878269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 335759.950746 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 41930502
|
|
|
|
.. >>>>> [ RES MEM : 37.050846 GB ] [ VIRT MEM : 50.878269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 335760.042463 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 41930502
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8985069785475943
|
|
|
|
Summary at N_det = 41943023
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.44646637
|
|
# PT2 -0.08349922 0.00016302
|
|
# rPT2 -0.08260368 0.00016128
|
|
#
|
|
# E+PT2 -247.52996560 0.00016302
|
|
# E+rPT2 -247.52907006 0.00016128
|
|
# ============ =============================
|
|
|
|
N_det = 41943023
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.266557198946066E-003
|
|
E = -247.446466374953
|
|
Variance = 0.660549964457675
|
|
PT norm = 0.104121950673274
|
|
PT2 = -8.349922135216273E-002
|
|
rPT2 = -8.260368338067900E-002
|
|
E+PT2 = -247.529965596305 +/- 1.630235923583320E-004
|
|
E+rPT2 = -247.529070058334 +/- 1.612751471053059E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.801246271446
|
|
Vee = 287.653102375937
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.179700115825
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0852 -247.60003707
|
|
-0.0865 -247.60784460
|
|
-0.0877 -247.60785310
|
|
-0.0889 -247.60561247
|
|
-0.0900 -247.60490937
|
|
-0.0922 -247.60377190
|
|
-0.0958 -247.60378491
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 5313971
|
|
* Number of unique alpha determinants 5300022
|
|
|
|
.. >>>>> [ RES MEM : 50.355019 GB ] [ VIRT MEM : 65.805794 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 407330.831408 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83885957
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 126.9482565522194
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4464661030 0.006267 0.105E-02
|
|
2 -247.4554415531 0.008033 0.169E-03
|
|
3 -247.4557677266 0.008365 0.252E-04
|
|
4 -247.4558177602 0.008498 0.154E-05
|
|
5 -247.4558253583 0.008518 0.264E-06
|
|
6 -247.4558271014 0.008520 0.779E-07
|