2761 lines
201 KiB
Plaintext
2761 lines
201 KiB
Plaintext
Master : irene4065
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Slaves : irene6112,irene6110,irene6088,irene6074,irene6111,irene4107,irene4347,irene6141,irene4342
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyrrole_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 26/06/2021 19:03:21
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyrrole_opt
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Task server running : tcp://10.131.0.66:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000449 s ] [ CPU TIME: 0.039579 s ] <<<<< ..
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* mo_num 95
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MO map initialized: 10399080
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.201537 s ] [ CPU TIME: 17.220336 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018959 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.427638 s ] [ CPU TIME: 45.933718 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018959 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.435680 s ] [ CPU TIME: 46.937012 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018959 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.444932 s ] [ CPU TIME: 46.937739 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.467075 s ] [ CPU TIME: 49.722183 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.471988 s ] [ CPU TIME: 50.346133 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.492030 s ] [ CPU TIME: 52.876262 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.514363 s ] [ CPU TIME: 55.712827 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.684961 s ] [ CPU TIME: 77.314087 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.717951 s ] [ CPU TIME: 81.453214 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.719041 s ] [ CPU TIME: 81.593975 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.722553 s ] [ CPU TIME: 82.034460 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.796729 s ] [ CPU TIME: 87.267898 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022228 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.799284 s ] [ CPU TIME: 87.597742 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.802915 s ] [ CPU TIME: 88.057035 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.035095 s ] [ CPU TIME: 117.545668 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.109109 s ] [ CPU TIME: 126.928614 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.121457 0.331670
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C 6.000000 0.000000 -1.121457 0.331670
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C 6.000000 0.000000 0.712108 -0.981660
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C 6.000000 0.000000 -0.712108 -0.981660
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N 7.000000 0.000000 0.000000 1.116217
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H 1.000000 0.000000 0.000000 2.118071
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H 1.000000 0.000000 2.104265 0.766408
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H 1.000000 0.000000 -2.104265 0.766408
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H 1.000000 0.000000 1.358539 -1.840675
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H 1.000000 0.000000 -1.358539 -1.840675
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0019 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 79.9365100860596 MB
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Number of AO integrals : 6728921
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cpu time : 323.727002000000 s
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wall time : 2.82808279991150 s ( x 114.468714285922 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.122017 GB ] [ VIRT MEM : 8.952534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.276022 s ] [ CPU TIME: 371.045170 s ] <<<<< ..
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Read mo_coef
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Buffers : 29.57607 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.763859 GB ] [ VIRT MEM : 11.188217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.628393 s ] [ CPU TIME: 385.850318 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.763859 GB ] [ VIRT MEM : 11.188217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.632197 s ] [ CPU TIME: 386.337769 s ] <<<<< ..
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1.000000 % in 2.62338805198669 s 181.479839324951 MB
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Molecular integrals provided:
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Size of MO map 181.479896545410 MB
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Number of MO integrals: 10399080
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cpu time : 316.985819000000 s
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wall time : 3.52272415161133 s ( x 89.9831509245502 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.613098 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.820048 s ] [ CPU TIME: 690.735227 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.613129 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.830182 s ] [ CPU TIME: 692.023480 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 10485760
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.613129 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.930071 s ] [ CPU TIME: 704.710577 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.613129 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.930752 s ] [ CPU TIME: 704.798225 s ] <<<<< ..
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* Dimension of the psi arrays 10485760
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.247833 GB ] [ VIRT MEM : 10.085274 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 48.484425 s ] [ CPU TIME: 1124.449851 s ] <<<<< ..
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398766 GB ] [ VIRT MEM : 10.242508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.990042 s ] [ CPU TIME: 1236.896592 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398766 GB ] [ VIRT MEM : 10.242508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.993179 s ] [ CPU TIME: 1236.896867 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398766 GB ] [ VIRT MEM : 10.242508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58.993820 s ] [ CPU TIME: 1236.897119 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 566074
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* Number of unique beta determinants 565977
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 4.036850 GB ] [ VIRT MEM : 14.763966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.801190 s ] [ CPU TIME: 1799.358574 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 4.037029 GB ] [ VIRT MEM : 14.763966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.802261 s ] [ CPU TIME: 1799.499092 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 4.037029 GB ] [ VIRT MEM : 14.763966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.806626 s ] [ CPU TIME: 1800.054050 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.045898 GB ] [ VIRT MEM : 14.819450 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 70.083382 s ] [ CPU TIME: 1835.161126 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.045898 GB ] [ VIRT MEM : 14.819450 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 70.084068 s ] [ CPU TIME: 1835.251128 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.049137 GB ] [ VIRT MEM : 14.819450 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 70.162258 s ] [ CPU TIME: 1845.253890 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 4.645866 GB ] [ VIRT MEM : 14.769642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 200.187104 s ] [ CPU TIME: 2172.967702 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.645866 GB ] [ VIRT MEM : 14.769642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 200.187332 s ] [ CPU TIME: 2173.003695 s ] <<<<< ..
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* Nuclear repulsion energy 161.2755758666519
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.645866 GB ] [ VIRT MEM : 14.769642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 200.190338 s ] [ CPU TIME: 2173.382528 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 4.994232 GB ] [ VIRT MEM : 15.082634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 200.717259 s ] [ CPU TIME: 2205.655761 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.996037 GB ] [ VIRT MEM : 15.082817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.710615 s ] [ CPU TIME: 2280.879355 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.719322 s ] [ CPU TIME: 2317.589828 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.743026 s ] [ CPU TIME: 2317.674763 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.744041 s ] [ CPU TIME: 2317.675213 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.756720 s ] [ CPU TIME: 2317.675465 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.771256 s ] [ CPU TIME: 2317.675783 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.798203 s ] [ CPU TIME: 2317.676322 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.802320 s ] [ CPU TIME: 2317.676578 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.807187 s ] [ CPU TIME: 2317.676815 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 5.432453 GB ] [ VIRT MEM : 15.584820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.824357 s ] [ CPU TIME: 2319.753699 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.432453 GB ] [ VIRT MEM : 15.584820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.861204 s ] [ CPU TIME: 2324.433617 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.432453 GB ] [ VIRT MEM : 15.584820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.867059 s ] [ CPU TIME: 2325.177295 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.744827 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 203.974213 s ] [ CPU TIME: 2338.864599 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 204.122530 s ] [ CPU TIME: 2357.796118 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 204.130632 s ] [ CPU TIME: 2358.827404 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 204.143178 s ] [ CPU TIME: 2360.421233 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 204.143429 s ] [ CPU TIME: 2360.454090 s ] <<<<< ..
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|
Davidson Diagonalization
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|
------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 10485760
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* Number of threads for diagonalization 128
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* Memory(Gb) 17.65892864391208
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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|
===== ================ =========== ===========
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0 -209.5454369631 0.002405 0.327E-10
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1 -209.5454369632 0.002405 0.101E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 12.765194 GB ] [ VIRT MEM : 28.988796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.125101 s ] [ CPU TIME: 3181.531950 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.046398 GB ] [ VIRT MEM : 16.174328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.456061 s ] [ CPU TIME: 3193.260575 s ] <<<<< ..
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* Energy of state 1 -209.5454369631700
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* S^2 of state 1 0.2405123289931078E-02
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* Saved determinants 10485760
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 5.724220 GB ] [ VIRT MEM : 15.852577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 505.298596 s ] [ CPU TIME: 3712.686319 s ] <<<<< ..
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* Number of generators 10485727
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.114914 GB ] [ VIRT MEM : 16.243698 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 505.696576 s ] [ CPU TIME: 3713.072144 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.122456 GB ] [ VIRT MEM : 16.243698 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 505.793949 s ] [ CPU TIME: 3725.509341 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.122456 GB ] [ VIRT MEM : 16.243698 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 505.794717 s ] [ CPU TIME: 3725.613900 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.506718 GB ] [ VIRT MEM : 15.573570 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 511.070719 s ] [ CPU TIME: 3867.751585 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485727
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.834908 GB ] [ VIRT MEM : 16.902206 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 511.625564 s ] [ CPU TIME: 3911.160640 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -209.5454369631700
|
|
|
|
.. >>>>> [ RES MEM : 7.659161 GB ] [ VIRT MEM : 17.727730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 515.838235 s ] [ CPU TIME: 4291.380276 s ] <<<<< ..
|
|
|
|
* Number of generators 10485727
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 7.815269 GB ] [ VIRT MEM : 17.883987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 516.050185 s ] [ CPU TIME: 4291.592054 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485727
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 10904716
|
|
* Number of fragmented tasks 8646
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 37.83436973873526
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 90
|
|
Active MOs:
|
|
6 7 8 9 10 11
|
|
12 13 14 15 16 17
|
|
18 19 20 21 22 23
|
|
24 25 26 27 28 29
|
|
30 31 32 33 34 35
|
|
36 37 38 39 40 41
|
|
42 43 44 45 46 47
|
|
48 49 50 51 52 53
|
|
54 55 56 57 58 59
|
|
60 61 62 63 64 65
|
|
66 67 68 69 70 71
|
|
72 73 74 75 76 77
|
|
78 79 80 81 82 83
|
|
84 85 86 87 88 89
|
|
90 91 92 93 94 95
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 27.324253 GB ] [ VIRT MEM : 39.562386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 539.650751 s ] [ CPU TIME: 4683.115266 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.031738 GB ] [ VIRT MEM : 47.722897 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 541.104172 s ] [ CPU TIME: 4840.570391 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.983650 GB ] [ VIRT MEM : 47.696476 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 541.114594 s ] [ CPU TIME: 4841.345373 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.987175 GB ] [ VIRT MEM : 47.696476 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 541.115598 s ] [ CPU TIME: 4841.478226 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.990101 GB ] [ VIRT MEM : 47.696476 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 541.116698 s ] [ CPU TIME: 4841.619304 s ] <<<<< ..
|
|
|
|
3 -209.574965 0.231E-02 0.213791 0.190E-01 0.004279 0.285E-03 880.1816
|
|
4 -209.575669 0.173E-02 0.223696 0.167E-01 0.004308 0.194E-03 1025.8318
|
|
5 -209.576030 0.137E-02 0.227522 0.133E-01 0.004334 0.149E-03 1174.8304
|
|
6 -209.576596 0.125E-02 0.233356 0.123E-01 0.004381 0.130E-03 1298.7316
|
|
7 -209.576897 0.109E-02 0.237179 0.111E-01 0.004403 0.112E-03 1389.4515
|
|
8 -209.577030 0.952E-03 0.237096 0.951E-02 0.004439 0.103E-03 1504.1076
|
|
9 -209.576955 0.840E-03 0.235620 0.850E-02 0.004441 0.902E-04 1600.1186
|
|
10 -209.576711 0.790E-03 0.233464 0.790E-02 0.004412 0.856E-04 1621.8156
|
|
11 -209.576190 0.893E-03 0.229296 0.834E-02 0.004346 0.103E-03 1641.3100
|
|
12 -209.576269 0.817E-03 0.229789 0.761E-02 0.004356 0.943E-04 1705.5929
|
|
13 -209.576084 0.772E-03 0.228243 0.715E-02 0.004331 0.901E-04 1727.5514
|
|
14 -209.576132 0.716E-03 0.228250 0.661E-02 0.004345 0.844E-04 1782.7835
|
|
15 -209.575913 0.703E-03 0.226834 0.632E-02 0.004309 0.869E-04 1835.6075
|
|
16 -209.575665 0.704E-03 0.224550 0.634E-02 0.004280 0.864E-04 1838.7168
|
|
17 -209.575569 0.666E-03 0.223816 0.598E-02 0.004267 0.820E-04 1860.7834
|
|
18 -209.575406 0.649E-03 0.222608 0.577E-02 0.004243 0.809E-04 1884.5160
|
|
19 -209.575239 0.638E-03 0.221159 0.566E-02 0.004221 0.797E-04 1944.5083
|
|
20 -209.575365 0.618E-03 0.222605 0.556E-02 0.004231 0.761E-04 2018.0107
|
|
22 -209.575477 0.568E-03 0.224063 0.520E-02 0.004237 0.691E-04 2047.7797
|
|
23 -209.575477 0.543E-03 0.223734 0.498E-02 0.004241 0.661E-04 2063.6470
|
|
24 -209.575460 0.520E-03 0.223589 0.477E-02 0.004238 0.634E-04 2094.3520
|
|
25 -209.575358 0.508E-03 0.222719 0.464E-02 0.004225 0.621E-04 2118.6764
|
|
26 -209.575249 0.500E-03 0.221725 0.457E-02 0.004213 0.610E-04 2133.7353
|
|
27 -209.575214 0.482E-03 0.221631 0.440E-02 0.004205 0.592E-04 2196.0284
|
|
28 -209.575407 0.499E-03 0.223563 0.462E-02 0.004226 0.602E-04 2239.2940
|
|
29 -209.575162 0.541E-03 0.221496 0.492E-02 0.004196 0.657E-04 2277.9017
|
|
30 -209.575284 0.537E-03 0.222325 0.483E-02 0.004213 0.659E-04 2330.9300
|
|
31 -209.575474 0.554E-03 0.223566 0.483E-02 0.004241 0.699E-04 2345.1558
|
|
32 -209.575456 0.537E-03 0.223272 0.469E-02 0.004241 0.676E-04 2380.0874
|
|
33 -209.575312 0.541E-03 0.222113 0.471E-02 0.004223 0.680E-04 2394.5013
|
|
34 -209.575360 0.527E-03 0.222406 0.458E-02 0.004230 0.664E-04 2443.9271
|
|
35 -209.575212 0.533E-03 0.221077 0.464E-02 0.004213 0.666E-04 2459.5063
|
|
36 -209.575250 0.519E-03 0.221327 0.451E-02 0.004219 0.650E-04 2477.2124
|
|
37 -209.575268 0.505E-03 0.221392 0.439E-02 0.004222 0.633E-04 2492.6147
|
|
38 -209.575419 0.512E-03 0.222647 0.445E-02 0.004242 0.644E-04 2515.2775
|
|
39 -209.575522 0.510E-03 0.223305 0.438E-02 0.004257 0.647E-04 2519.5855
|
|
40 -209.575415 0.511E-03 0.222352 0.439E-02 0.004246 0.645E-04 2552.5516
|
|
41 -209.575467 0.501E-03 0.222902 0.432E-02 0.004251 0.631E-04 2569.2835
|
|
42 -209.575457 0.489E-03 0.222697 0.422E-02 0.004252 0.616E-04 2583.5201
|
|
43 -209.575453 0.477E-03 0.222678 0.412E-02 0.004251 0.601E-04 2616.5617
|
|
44 -209.575613 0.493E-03 0.223851 0.419E-02 0.004273 0.628E-04 2624.6699
|
|
45 -209.575680 0.486E-03 0.224756 0.418E-02 0.004277 0.615E-04 2628.4334
|
|
46 -209.575657 0.476E-03 0.224532 0.410E-02 0.004275 0.601E-04 2648.1841
|
|
47 -209.575548 0.478E-03 0.223490 0.414E-02 0.004264 0.601E-04 2675.7738
|
|
49 -209.575392 0.478E-03 0.222372 0.410E-02 0.004241 0.605E-04 2694.5331
|
|
50 -209.575384 0.468E-03 0.222328 0.403E-02 0.004240 0.593E-04 2717.2930
|
|
51 -209.575297 0.467E-03 0.221581 0.402E-02 0.004230 0.590E-04 2722.9415
|
|
52 -209.575312 0.458E-03 0.221858 0.395E-02 0.004229 0.579E-04 2749.0814
|
|
53 -209.575383 0.455E-03 0.222466 0.393E-02 0.004239 0.575E-04 2755.9489
|
|
54 -209.575449 0.452E-03 0.222944 0.388E-02 0.004248 0.572E-04 2770.8271
|
|
56 -209.575427 0.440E-03 0.222558 0.377E-02 0.004249 0.561E-04 2779.6357
|
|
57 -209.575418 0.433E-03 0.222604 0.370E-02 0.004246 0.552E-04 2792.4632
|
|
58 -209.575426 0.425E-03 0.222569 0.364E-02 0.004248 0.543E-04 2813.2113
|
|
60 -209.575429 0.431E-03 0.222752 0.373E-02 0.004246 0.543E-04 2820.8605
|
|
61 -209.575398 0.425E-03 0.222576 0.367E-02 0.004241 0.538E-04 2824.4449
|
|
62 -209.575374 0.419E-03 0.222391 0.362E-02 0.004238 0.530E-04 2841.2663
|
|
63 -209.575367 0.413E-03 0.222269 0.356E-02 0.004238 0.521E-04 2865.3533
|
|
64 -209.575386 0.406E-03 0.222556 0.352E-02 0.004238 0.513E-04 2869.1080
|
|
65 -209.575458 0.407E-03 0.223065 0.350E-02 0.004248 0.516E-04 2870.5194
|
|
68 -209.575418 0.394E-03 0.222707 0.339E-02 0.004244 0.498E-04 2889.9052
|
|
69 -209.575444 0.389E-03 0.222808 0.335E-02 0.004249 0.492E-04 2911.6082
|
|
70 -209.575384 0.388E-03 0.222242 0.335E-02 0.004242 0.490E-04 2914.5868
|
|
71 -209.575401 0.383E-03 0.222454 0.331E-02 0.004243 0.483E-04 2920.4239
|
|
72 -209.575323 0.386E-03 0.221806 0.333E-02 0.004233 0.486E-04 2922.2209
|
|
73 -209.575324 0.381E-03 0.221827 0.329E-02 0.004233 0.479E-04 2938.0288
|
|
74 -209.575326 0.376E-03 0.221777 0.324E-02 0.004234 0.473E-04 2965.4954
|
|
75 -209.575312 0.371E-03 0.221646 0.320E-02 0.004233 0.467E-04 2971.9959
|
|
77 -209.575281 0.362E-03 0.221451 0.312E-02 0.004227 0.456E-04 2989.7326
|
|
78 -209.575223 0.362E-03 0.220957 0.312E-02 0.004220 0.456E-04 3009.5079
|
|
79 -209.575257 0.359E-03 0.221160 0.308E-02 0.004225 0.453E-04 3012.4287
|
|
80 -209.575232 0.355E-03 0.220857 0.306E-02 0.004224 0.448E-04 3024.3703
|
|
81 -209.575241 0.351E-03 0.220853 0.302E-02 0.004226 0.443E-04 3042.5745
|
|
82 -209.575305 0.352E-03 0.221335 0.302E-02 0.004234 0.446E-04 3052.9704
|
|
84 -209.575258 0.353E-03 0.220894 0.302E-02 0.004229 0.447E-04 3068.4406
|
|
85 -209.575220 0.351E-03 0.220617 0.301E-02 0.004224 0.445E-04 3073.6417
|
|
86 -209.575206 0.348E-03 0.220464 0.298E-02 0.004222 0.440E-04 3097.2544
|
|
87 -209.575168 0.346E-03 0.220141 0.296E-02 0.004218 0.437E-04 3112.9043
|
|
89 -209.575223 0.344E-03 0.220754 0.296E-02 0.004223 0.433E-04 3119.9168
|
|
90 -209.575278 0.344E-03 0.221166 0.295E-02 0.004230 0.434E-04 3125.6062
|
|
91 -209.575226 0.344E-03 0.220799 0.294E-02 0.004222 0.436E-04 3144.1491
|
|
92 -209.575220 0.341E-03 0.220807 0.291E-02 0.004221 0.431E-04 3173.5392
|
|
95 -209.575304 0.338E-03 0.221423 0.287E-02 0.004232 0.430E-04 3176.7993
|
|
96 -209.575339 0.336E-03 0.221663 0.285E-02 0.004237 0.429E-04 3178.6378
|
|
97 -209.575411 0.340E-03 0.222201 0.287E-02 0.004247 0.435E-04 3203.2593
|
|
98 -209.575388 0.337E-03 0.222130 0.284E-02 0.004242 0.433E-04 3214.2741
|
|
100 -209.575336 0.335E-03 0.221720 0.282E-02 0.004235 0.429E-04 3225.1813
|
|
101 -209.575340 0.331E-03 0.221846 0.279E-02 0.004235 0.425E-04 3233.9665
|
|
103 -209.575416 0.329E-03 0.222652 0.279E-02 0.004242 0.419E-04 3240.4309
|
|
104 -209.575407 0.326E-03 0.222540 0.277E-02 0.004241 0.415E-04 3264.1801
|
|
105 -209.575446 0.325E-03 0.222823 0.276E-02 0.004246 0.415E-04 3277.2245
|
|
107 -209.575469 0.321E-03 0.222969 0.271E-02 0.004250 0.411E-04 3285.6763
|
|
110 -209.575497 0.320E-03 0.223314 0.272E-02 0.004252 0.407E-04 3308.1306
|
|
111 -209.575472 0.318E-03 0.223108 0.271E-02 0.004248 0.405E-04 3320.2914
|
|
113 -209.575421 0.315E-03 0.222623 0.268E-02 0.004243 0.400E-04 3336.9817
|
|
114 -209.575402 0.313E-03 0.222452 0.266E-02 0.004241 0.397E-04 3352.7364
|
|
115 -209.575415 0.310E-03 0.222558 0.264E-02 0.004243 0.394E-04 3365.0894
|
|
117 -209.575358 0.308E-03 0.222179 0.262E-02 0.004234 0.392E-04 3373.4391
|
|
119 -209.575406 0.305E-03 0.222475 0.258E-02 0.004242 0.390E-04 3386.3721
|
|
120 -209.575415 0.303E-03 0.222559 0.256E-02 0.004242 0.386E-04 3390.9639
|
|
122 -209.575444 0.303E-03 0.222737 0.257E-02 0.004247 0.387E-04 3404.5366
|
|
123 -209.575445 0.301E-03 0.222695 0.254E-02 0.004248 0.384E-04 3425.5899
|
|
124 -209.575479 0.300E-03 0.222961 0.254E-02 0.004253 0.384E-04 3442.1837
|
|
125 -209.575483 0.298E-03 0.223016 0.252E-02 0.004253 0.381E-04 3464.2231
|
|
126 -209.575510 0.297E-03 0.223251 0.251E-02 0.004256 0.379E-04 3478.2764
|
|
127 -209.575494 0.295E-03 0.223111 0.249E-02 0.004254 0.376E-04 3482.7305
|
|
128 -209.575541 0.296E-03 0.223530 0.251E-02 0.004259 0.378E-04 3492.9814
|
|
131 -209.575478 0.292E-03 0.222921 0.248E-02 0.004253 0.371E-04 3516.9104
|
|
132 -209.575481 0.290E-03 0.222939 0.246E-02 0.004253 0.369E-04 3519.2223
|
|
133 -209.575452 0.289E-03 0.222667 0.245E-02 0.004250 0.367E-04 3523.4995
|
|
134 -209.575440 0.287E-03 0.222549 0.244E-02 0.004249 0.365E-04 3536.4636
|
|
136 -209.575458 0.283E-03 0.222745 0.241E-02 0.004251 0.360E-04 3545.3957
|
|
137 -209.575439 0.282E-03 0.222541 0.240E-02 0.004249 0.357E-04 3583.3424
|
|
139 -209.575430 0.279E-03 0.222478 0.237E-02 0.004248 0.354E-04 3587.1896
|
|
141 -209.575463 0.278E-03 0.222710 0.236E-02 0.004252 0.355E-04 3597.2447
|
|
142 -209.575475 0.277E-03 0.222761 0.234E-02 0.004255 0.353E-04 3613.0087
|
|
143 -209.575441 0.277E-03 0.222527 0.234E-02 0.004250 0.354E-04 3625.6357
|
|
144 -209.575488 0.279E-03 0.222819 0.234E-02 0.004257 0.359E-04 3633.4915
|
|
145 -209.575527 0.280E-03 0.223223 0.236E-02 0.004261 0.359E-04 3636.1659
|
|
146 -209.575501 0.279E-03 0.222966 0.236E-02 0.004258 0.358E-04 3647.1804
|
|
147 -209.575509 0.277E-03 0.223089 0.234E-02 0.004258 0.355E-04 3653.7816
|
|
148 -209.575499 0.276E-03 0.223052 0.233E-02 0.004256 0.353E-04 3666.0111
|
|
149 -209.575545 0.278E-03 0.223405 0.234E-02 0.004263 0.356E-04 3677.0824
|
|
151 -209.575510 0.277E-03 0.223106 0.233E-02 0.004259 0.356E-04 3690.2815
|
|
152 -209.575526 0.276E-03 0.223207 0.231E-02 0.004261 0.354E-04 3700.8134
|
|
153 -209.575512 0.274E-03 0.223066 0.230E-02 0.004260 0.352E-04 3718.3354
|
|
154 -209.575521 0.273E-03 0.223145 0.229E-02 0.004261 0.350E-04 3738.6127
|
|
155 -209.575517 0.271E-03 0.223076 0.228E-02 0.004261 0.348E-04 3752.7978
|
|
157 -209.575509 0.269E-03 0.223058 0.226E-02 0.004259 0.345E-04 3770.6392
|
|
158 -209.575508 0.267E-03 0.223044 0.225E-02 0.004259 0.343E-04 3779.7941
|
|
159 -209.575512 0.265E-03 0.223130 0.223E-02 0.004259 0.340E-04 3799.3197
|
|
162 -209.575505 0.261E-03 0.223103 0.220E-02 0.004257 0.334E-04 3804.4252
|
|
163 -209.575515 0.259E-03 0.223173 0.218E-02 0.004259 0.333E-04 3822.8384
|
|
165 -209.575539 0.258E-03 0.223318 0.217E-02 0.004263 0.331E-04 3832.0020
|
|
167 -209.575521 0.255E-03 0.223192 0.214E-02 0.004260 0.327E-04 3843.5130
|
|
168 -209.575509 0.254E-03 0.223076 0.214E-02 0.004258 0.326E-04 3852.4511
|
|
169 -209.575499 0.253E-03 0.223023 0.212E-02 0.004257 0.325E-04 3856.7250
|
|
170 -209.575504 0.251E-03 0.223041 0.211E-02 0.004258 0.323E-04 3882.7280
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|
|
1450 -209.575181 0.754E-04 0.220194 0.647E-03 0.004219 0.942E-05 6801.4573
|
|
1461 -209.575177 0.750E-04 0.220148 0.643E-03 0.004219 0.936E-05 6804.7052
|
|
1463 -209.575175 0.749E-04 0.220130 0.642E-03 0.004219 0.935E-05 6809.0775
|
|
1484 -209.575179 0.742E-04 0.220168 0.636E-03 0.004219 0.927E-05 6818.4677
|
|
1499 -209.575186 0.725E-04 0.220193 0.623E-03 0.004221 0.905E-05 6820.9689
|
|
1527 -209.575190 0.720E-04 0.220247 0.620E-03 0.004221 0.897E-05 6823.1720
|
|
1536 -209.575191 0.718E-04 0.220248 0.617E-03 0.004221 0.895E-05 6824.2064
|
|
1540 -209.575191 0.716E-04 0.220262 0.616E-03 0.004221 0.893E-05 6825.9244
|
|
1541 -209.575191 0.716E-04 0.220258 0.615E-03 0.004221 0.892E-05 6844.0540
|
|
1564 -209.575191 0.709E-04 0.220268 0.610E-03 0.004221 0.884E-05 6846.5755
|
|
1573 -209.575190 0.710E-04 0.220254 0.610E-03 0.004221 0.885E-05 6855.7102
|
|
1592 -209.575193 0.705E-04 0.220282 0.606E-03 0.004221 0.878E-05 6867.4020
|
|
1613 -209.575194 0.702E-04 0.220298 0.605E-03 0.004221 0.875E-05 6869.3433
|
|
1619 -209.575192 0.701E-04 0.220282 0.604E-03 0.004221 0.873E-05 6878.7660
|
|
1670 -209.575187 0.680E-04 0.220251 0.586E-03 0.004220 0.845E-05 6891.6011
|
|
1676 -209.575190 0.679E-04 0.220273 0.585E-03 0.004220 0.845E-05 6894.4213
|
|
1703 -209.575193 0.675E-04 0.220300 0.582E-03 0.004221 0.840E-05 6909.0810
|
|
1724 -209.575197 0.669E-04 0.220337 0.576E-03 0.004221 0.833E-05 6914.6321
|
|
1731 -209.575197 0.668E-04 0.220334 0.575E-03 0.004221 0.831E-05 6916.8070
|
|
1736 -209.575197 0.668E-04 0.220321 0.575E-03 0.004221 0.831E-05 6923.5551
|
|
1760 -209.575195 0.662E-04 0.220306 0.570E-03 0.004221 0.823E-05 6929.0550
|
|
1791 -209.575200 0.655E-04 0.220330 0.563E-03 0.004222 0.815E-05 6944.8577
|
|
1800 -209.575194 0.653E-04 0.220283 0.562E-03 0.004221 0.812E-05 6948.5491
|
|
1825 -209.575200 0.649E-04 0.220314 0.559E-03 0.004222 0.808E-05 6960.2421
|
|
1836 -209.575196 0.648E-04 0.220273 0.558E-03 0.004222 0.807E-05 6962.5612
|
|
1849 -209.575201 0.647E-04 0.220304 0.556E-03 0.004223 0.805E-05 6964.3863
|
|
1854 -209.575198 0.646E-04 0.220277 0.555E-03 0.004222 0.805E-05 6969.6586
|
|
1870 -209.575197 0.627E-04 0.220257 0.541E-03 0.004222 0.778E-05 6972.0046
|
|
1883 -209.575203 0.625E-04 0.220308 0.539E-03 0.004223 0.775E-05 6978.1924
|
|
1917 -209.575207 0.618E-04 0.220340 0.534E-03 0.004223 0.766E-05 6994.4493
|
|
1924 -209.575207 0.616E-04 0.220344 0.532E-03 0.004223 0.764E-05 6995.8416
|
|
1933 -209.575216 0.615E-04 0.220426 0.531E-03 0.004225 0.763E-05 7003.6667
|
|
1964 -209.575203 0.611E-04 0.220333 0.527E-03 0.004223 0.757E-05 7010.3276
|
|
1975 -209.575203 0.609E-04 0.220328 0.526E-03 0.004223 0.756E-05 7020.4900
|
|
1989 -209.575197 0.606E-04 0.220285 0.524E-03 0.004222 0.752E-05 7022.2747
|
|
2013 -209.575201 0.601E-04 0.220310 0.519E-03 0.004223 0.747E-05 7027.4411
|
|
2030 -209.575208 0.599E-04 0.220355 0.517E-03 0.004224 0.745E-05 7037.5935
|
|
2052 -209.575197 0.596E-04 0.220248 0.514E-03 0.004222 0.741E-05 7045.1487
|
|
2055 -209.575195 0.596E-04 0.220230 0.514E-03 0.004222 0.740E-05 7047.9137
|
|
2058 -209.575194 0.595E-04 0.220220 0.513E-03 0.004222 0.739E-05 7050.7014
|
|
2059 -209.575195 0.595E-04 0.220229 0.513E-03 0.004222 0.739E-05 7070.5733
|
|
2122 -209.575194 0.576E-04 0.220197 0.496E-03 0.004223 0.715E-05 7071.7348
|
|
2139 -209.575205 0.575E-04 0.220275 0.495E-03 0.004224 0.715E-05 7073.6976
|
|
2173 -209.575202 0.571E-04 0.220234 0.492E-03 0.004224 0.709E-05 7075.3449
|
|
2179 -209.575202 0.570E-04 0.220235 0.491E-03 0.004224 0.708E-05 7076.5491
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.222911553727391E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 15.661598 GB ] [ VIRT MEM : 35.482937 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7630.422736 s ] [ CPU TIME: 903777.561573 s ] <<<<< ..
|
|
|
|
* Number of generators 10485727
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.698357 GB ] [ VIRT MEM : 35.471210 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7630.649601 s ] [ CPU TIME: 903777.788274 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485727
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9603010766314020
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -209.54543696
|
|
# PT2 -0.02975863 0.00005671
|
|
# rPT2 -0.02963349 0.00005647
|
|
#
|
|
# E+PT2 -209.57519559 0.00005671
|
|
# E+rPT2 -209.57507045 0.00005647
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.405123289931078E-003
|
|
E = -209.545436963170
|
|
Variance = 0.220194783740268 +/- 4.883824035637056E-004
|
|
PT norm = 6.498393304292524E-002 +/- 5.421657367369690E-005
|
|
PT2 = -2.975862962925095E-002 +/- 5.671272678919565E-005
|
|
rPT2 = -2.963349002186037E-002 +/- 5.647424106411800E-005
|
|
E+PT2 = -209.575195592799 +/- 5.671272678919565E-005
|
|
E+rPT2 = -209.575070453192 +/- 5.647424106411800E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.101822 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7633.809444 s ] [ CPU TIME: 904100.359849 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 161.275575866652
|
|
Ven = -810.310307880035
|
|
Vee = 230.052347480000
|
|
Vecp = 0.000000000000000E+000
|
|
T = 209.436947570213
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.102055 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7640.518125 s ] [ CPU TIME: 904958.694469 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.102077 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7640.552002 s ] [ CPU TIME: 904962.993695 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.102077 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7640.650509 s ] [ CPU TIME: 904975.496380 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.102081 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7641.003411 s ] [ CPU TIME: 905019.618749 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 965244
|
|
* Number of unique beta determinants 965460
|
|
* Saved determinants 20971520
|
|
|
|
.. >>>>> [ RES MEM : 12.016335 GB ] [ VIRT MEM : 22.706898 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8144.038643 s ] [ CPU TIME: 908032.482209 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20971520
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 34.44277941063046
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -209.5454369632 0.002405 0.104E-02
|
|
1 -209.5521464534 0.002016 0.930E-04
|
|
2 -209.5522906362 0.002036 0.915E-05
|
|
3 -209.5523127091 0.002050 0.103E-05
|
|
4 -209.5523170329 0.002051 0.232E-06
|
|
5 -209.5523179832 0.002048 0.471E-07
|
|
6 -209.5523181757 0.002046 0.103E-07
|
|
7 -209.5523182166 0.002046 0.226E-08
|
|
8 -209.5523182255 0.002047 0.488E-09
|
|
9 -209.5523182274 0.002047 0.117E-09
|
|
10 -209.5523182278 0.002047 0.287E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 33.945473 GB ] [ VIRT MEM : 48.331604 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10798.618226 s ] [ CPU TIME: 922062.597933 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.914165 GB ] [ VIRT MEM : 22.547894 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10800.918146 s ] [ CPU TIME: 922064.878113 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -209.5523182278419
|
|
* S^2 of state 1 0.2046554674960774E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 11.907185 GB ] [ VIRT MEM : 22.547894 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10949.376349 s ] [ CPU TIME: 923034.822800 s ] <<<<< ..
|
|
|
|
* Number of generators 20971443
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 12.487396 GB ] [ VIRT MEM : 23.344646 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10961.096851 s ] [ CPU TIME: 923284.887142 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971443
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -209.5523182278419
|
|
|
|
.. >>>>> [ RES MEM : 16.020863 GB ] [ VIRT MEM : 26.862255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10973.710303 s ] [ CPU TIME: 924205.614240 s ] <<<<< ..
|
|
|
|
* Number of generators 20971443
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 16.020863 GB ] [ VIRT MEM : 26.862255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10974.165710 s ] [ CPU TIME: 924206.069353 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971443
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 21399980
|
|
* Number of fragmented tasks 9146
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 38.97772759426385
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -209.574852 0.203E-02 0.170754 0.173E-01 0.003120 0.238E-03 1736.6932
|
|
4 -209.574339 0.147E-02 0.165482 0.130E-01 0.003075 0.167E-03 2032.8839
|
|
5 -209.575608 0.175E-02 0.175191 0.143E-01 0.003242 0.219E-03 2263.3764
|
|
6 -209.576255 0.157E-02 0.180987 0.130E-01 0.003315 0.192E-03 2513.9647
|
|
7 -209.576648 0.138E-02 0.184591 0.115E-01 0.003360 0.168E-03 2667.7119
|
|
8 -209.576380 0.122E-02 0.182232 0.102E-01 0.003328 0.148E-03 2883.5994
|
|
9 -209.576827 0.116E-02 0.187112 0.103E-01 0.003369 0.137E-03 3069.1781
|
|
10 -209.576632 0.106E-02 0.185827 0.927E-02 0.003341 0.125E-03 3111.1140
|
|
11 -209.577072 0.105E-02 0.189588 0.922E-02 0.003393 0.125E-03 3144.7499
|
|
12 -209.576877 0.981E-03 0.187595 0.866E-02 0.003374 0.115E-03 3268.4196
|
|
13 -209.576701 0.919E-03 0.186054 0.810E-02 0.003354 0.108E-03 3301.6910
|
|
14 -209.576557 0.861E-03 0.185156 0.754E-02 0.003334 0.102E-03 3399.6238
|
|
15 -209.576456 0.806E-03 0.184060 0.710E-02 0.003325 0.946E-04 3499.7543
|
|
16 -209.576494 0.753E-03 0.184411 0.664E-02 0.003329 0.882E-04 3505.2487
|
|
17 -209.576724 0.745E-03 0.185859 0.640E-02 0.003365 0.905E-04 3543.8768
|
|
18 -209.577086 0.792E-03 0.189150 0.689E-02 0.003405 0.945E-04 3601.7631
|
|
19 -209.577144 0.751E-03 0.189390 0.653E-02 0.003416 0.900E-04 3724.8089
|
|
20 -209.577277 0.725E-03 0.190678 0.632E-02 0.003430 0.865E-04 3838.9413
|
|
21 -209.577443 0.709E-03 0.192017 0.616E-02 0.003451 0.848E-04 3868.1771
|
|
22 -209.577604 0.695E-03 0.193515 0.606E-02 0.003468 0.827E-04 3901.4224
|
|
23 -209.577531 0.668E-03 0.192699 0.584E-02 0.003462 0.793E-04 3940.5546
|
|
24 -209.577434 0.647E-03 0.191807 0.566E-02 0.003451 0.767E-04 4018.1541
|
|
25 -209.577152 0.682E-03 0.189552 0.589E-02 0.003414 0.822E-04 4039.2206
|
|
26 -209.577079 0.658E-03 0.189020 0.567E-02 0.003405 0.794E-04 4070.6082
|
|
27 -209.576995 0.639E-03 0.188677 0.547E-02 0.003390 0.779E-04 4188.5575
|
|
28 -209.576939 0.618E-03 0.188238 0.529E-02 0.003383 0.754E-04 4294.0547
|
|
29 -209.576891 0.597E-03 0.187694 0.512E-02 0.003379 0.728E-04 4355.7942
|
|
30 -209.576918 0.577E-03 0.187968 0.495E-02 0.003381 0.702E-04 4461.3877
|
|
31 -209.576905 0.557E-03 0.187882 0.478E-02 0.003379 0.679E-04 4488.4022
|
|
32 -209.577012 0.551E-03 0.188595 0.468E-02 0.003395 0.678E-04 4554.2017
|
|
33 -209.577047 0.535E-03 0.188989 0.455E-02 0.003398 0.658E-04 4592.2520
|
|
34 -209.576895 0.542E-03 0.187978 0.453E-02 0.003376 0.679E-04 4676.3810
|
|
35 -209.576981 0.533E-03 0.188495 0.443E-02 0.003389 0.672E-04 4712.3328
|
|
36 -209.576887 0.528E-03 0.187743 0.438E-02 0.003377 0.668E-04 4750.7155
|
|
37 -209.576866 0.514E-03 0.187577 0.427E-02 0.003374 0.650E-04 4783.9606
|
|
38 -209.576775 0.509E-03 0.186780 0.423E-02 0.003364 0.642E-04 4814.4589
|
|
39 -209.576914 0.515E-03 0.187892 0.427E-02 0.003381 0.650E-04 4847.3153
|
|
40 -209.576980 0.506E-03 0.188263 0.418E-02 0.003392 0.642E-04 4892.7049
|
|
41 -209.576841 0.513E-03 0.187123 0.424E-02 0.003375 0.650E-04 4934.6129
|
|
42 -209.576804 0.502E-03 0.186798 0.415E-02 0.003371 0.636E-04 4977.3770
|
|
43 -209.576795 0.491E-03 0.186672 0.406E-02 0.003370 0.622E-04 5024.0737
|
|
44 -209.576815 0.480E-03 0.186799 0.396E-02 0.003373 0.608E-04 5027.5344
|
|
45 -209.576771 0.471E-03 0.186391 0.390E-02 0.003369 0.596E-04 5054.4737
|
|
46 -209.576888 0.476E-03 0.187460 0.396E-02 0.003382 0.599E-04 5070.3426
|
|
47 -209.576962 0.472E-03 0.188143 0.394E-02 0.003390 0.592E-04 5111.2664
|
|
48 -209.577011 0.464E-03 0.188425 0.386E-02 0.003398 0.585E-04 5134.6045
|
|
49 -209.576989 0.455E-03 0.188205 0.379E-02 0.003396 0.573E-04 5158.8651
|
|
50 -209.577062 0.452E-03 0.188947 0.379E-02 0.003403 0.566E-04 5196.8448
|
|
51 -209.577021 0.445E-03 0.188645 0.373E-02 0.003398 0.558E-04 5223.5156
|
|
52 -209.576967 0.440E-03 0.188209 0.369E-02 0.003391 0.552E-04 5250.5341
|
|
53 -209.576924 0.434E-03 0.187681 0.366E-02 0.003388 0.542E-04 5258.6983
|
|
54 -209.576871 0.429E-03 0.187194 0.363E-02 0.003382 0.535E-04 5291.2374
|
|
55 -209.576953 0.429E-03 0.187991 0.365E-02 0.003391 0.531E-04 5315.4041
|
|
56 -209.576953 0.421E-03 0.187976 0.358E-02 0.003391 0.522E-04 5328.2990
|
|
58 -209.577019 0.410E-03 0.188775 0.351E-02 0.003395 0.505E-04 5350.2918
|
|
59 -209.576973 0.405E-03 0.188452 0.346E-02 0.003388 0.501E-04 5367.4141
|
|
60 -209.576944 0.400E-03 0.188152 0.342E-02 0.003386 0.493E-04 5383.1644
|
|
61 -209.576981 0.395E-03 0.188492 0.338E-02 0.003389 0.486E-04 5407.7259
|
|
62 -209.577011 0.389E-03 0.188671 0.333E-02 0.003394 0.480E-04 5423.1269
|
|
63 -209.576943 0.389E-03 0.188058 0.333E-02 0.003386 0.479E-04 5457.7557
|
|
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|
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|
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|
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|
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|
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|
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|
299 -209.577089 0.172E-03 0.189191 0.149E-02 0.003406 0.211E-04 8953.4340
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|
302 -209.577092 0.172E-03 0.189209 0.149E-02 0.003407 0.211E-04 8967.3955
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|
305 -209.577111 0.170E-03 0.189390 0.148E-02 0.003409 0.209E-04 8979.6265
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|
306 -209.577109 0.170E-03 0.189450 0.147E-02 0.003408 0.209E-04 8996.8941
|
|
308 -209.577139 0.170E-03 0.189672 0.148E-02 0.003411 0.209E-04 9024.9758
|
|
310 -209.577124 0.169E-03 0.189535 0.147E-02 0.003410 0.208E-04 9054.1718
|
|
312 -209.577126 0.169E-03 0.189550 0.146E-02 0.003410 0.207E-04 9075.7108
|
|
314 -209.577126 0.168E-03 0.189527 0.145E-02 0.003410 0.206E-04 9094.0406
|
|
317 -209.577117 0.166E-03 0.189454 0.144E-02 0.003409 0.204E-04 9122.1396
|
|
319 -209.577125 0.165E-03 0.189538 0.144E-02 0.003410 0.203E-04 9136.9718
|
|
320 -209.577132 0.165E-03 0.189580 0.143E-02 0.003411 0.203E-04 9151.4654
|
|
322 -209.577136 0.164E-03 0.189619 0.143E-02 0.003411 0.202E-04 9172.3207
|
|
325 -209.577105 0.164E-03 0.189315 0.143E-02 0.003408 0.202E-04 9192.0656
|
|
328 -209.577110 0.163E-03 0.189326 0.142E-02 0.003409 0.200E-04 9218.7752
|
|
329 -209.577106 0.162E-03 0.189286 0.141E-02 0.003409 0.199E-04 9234.0530
|
|
330 -209.577104 0.162E-03 0.189262 0.141E-02 0.003409 0.199E-04 9242.8976
|
|
331 -209.577117 0.162E-03 0.189356 0.141E-02 0.003410 0.199E-04 9252.5879
|
|
333 -209.577111 0.161E-03 0.189291 0.140E-02 0.003410 0.198E-04 9268.7521
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|
721 -209.577143 0.108E-03 0.189629 0.945E-03 0.003413 0.132E-04 11392.7138
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|
734 -209.577137 0.108E-03 0.189561 0.938E-03 0.003413 0.132E-04 11400.9492
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|
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|
|
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|
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|
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|
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|
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|
748 -209.577127 0.106E-03 0.189450 0.927E-03 0.003412 0.130E-04 11485.5837
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|
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|
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|
764 -209.577130 0.105E-03 0.189469 0.913E-03 0.003412 0.128E-04 11498.4209
|
|
766 -209.577133 0.104E-03 0.189496 0.912E-03 0.003413 0.128E-04 11531.7579
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|
769 -209.577127 0.104E-03 0.189436 0.910E-03 0.003412 0.128E-04 11539.5045
|
|
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|
|
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|
|
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|
|
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|
|
795 -209.577125 0.103E-03 0.189370 0.899E-03 0.003412 0.125E-04 11592.3048
|
|
796 -209.577124 0.103E-03 0.189366 0.898E-03 0.003412 0.125E-04 11635.1308
|
|
798 -209.577127 0.102E-03 0.189372 0.896E-03 0.003413 0.125E-04 11636.8622
|
|
799 -209.577126 0.102E-03 0.189367 0.895E-03 0.003413 0.125E-04 11647.1614
|
|
801 -209.577128 0.102E-03 0.189379 0.893E-03 0.003413 0.124E-04 11658.1604
|
|
809 -209.577123 0.101E-03 0.189330 0.887E-03 0.003412 0.124E-04 11678.1578
|
|
811 -209.577115 0.101E-03 0.189272 0.886E-03 0.003411 0.124E-04 11683.8308
|
|
826 -209.577111 0.100E-03 0.189271 0.876E-03 0.003411 0.122E-04 11693.8000
|
|
828 -209.577107 0.998E-04 0.189228 0.874E-03 0.003410 0.122E-04 11726.8454
|
|
829 -209.577110 0.998E-04 0.189252 0.873E-03 0.003411 0.122E-04 11729.8051
|
|
832 -209.577119 0.997E-04 0.189327 0.873E-03 0.003412 0.122E-04 11743.7204
|
|
833 -209.577115 0.996E-04 0.189292 0.872E-03 0.003411 0.122E-04 11748.1421
|
|
834 -209.577120 0.996E-04 0.189326 0.872E-03 0.003412 0.122E-04 11753.3167
|
|
840 -209.577127 0.992E-04 0.189390 0.868E-03 0.003413 0.121E-04 11772.4412
|
|
843 -209.577135 0.990E-04 0.189452 0.866E-03 0.003414 0.121E-04 11779.4599
|
|
856 -209.577127 0.978E-04 0.189396 0.855E-03 0.003413 0.120E-04 11783.0615
|
|
857 -209.577126 0.977E-04 0.189382 0.854E-03 0.003413 0.119E-04 11788.1548
|
|
858 -209.577140 0.974E-04 0.189480 0.853E-03 0.003415 0.119E-04 11789.2772
|
|
859 -209.577133 0.976E-04 0.189421 0.854E-03 0.003414 0.119E-04 11826.3048
|
|
863 -209.577125 0.973E-04 0.189335 0.852E-03 0.003413 0.119E-04 11836.0546
|
|
865 -209.577116 0.973E-04 0.189252 0.852E-03 0.003412 0.119E-04 11838.9373
|
|
866 -209.577109 0.975E-04 0.189188 0.853E-03 0.003411 0.119E-04 11845.1703
|
|
867 -209.577108 0.974E-04 0.189180 0.853E-03 0.003411 0.119E-04 11848.6169
|
|
868 -209.577107 0.972E-04 0.189164 0.852E-03 0.003411 0.119E-04 11849.6306
|
|
874 -209.577100 0.969E-04 0.189089 0.849E-03 0.003410 0.118E-04 11868.0533
|
|
878 -209.577103 0.969E-04 0.189125 0.849E-03 0.003411 0.118E-04 11885.9887
|
|
889 -209.577107 0.962E-04 0.189129 0.843E-03 0.003412 0.117E-04 11916.7654
|
|
891 -209.577113 0.961E-04 0.189176 0.842E-03 0.003412 0.117E-04 11922.5747
|
|
893 -209.577122 0.961E-04 0.189257 0.842E-03 0.003413 0.117E-04 11938.5952
|
|
894 -209.577119 0.961E-04 0.189234 0.841E-03 0.003413 0.117E-04 11939.7385
|
|
896 -209.577117 0.959E-04 0.189210 0.840E-03 0.003413 0.117E-04 11941.1193
|
|
897 -209.577120 0.958E-04 0.189239 0.839E-03 0.003413 0.117E-04 11942.7039
|
|
898 -209.577114 0.959E-04 0.189181 0.840E-03 0.003413 0.117E-04 11945.3216
|
|
902 -209.577128 0.961E-04 0.189320 0.841E-03 0.003414 0.117E-04 11965.7239
|
|
908 -209.577120 0.958E-04 0.189250 0.838E-03 0.003413 0.117E-04 11981.4461
|
|
919 -209.577128 0.951E-04 0.189284 0.831E-03 0.003415 0.116E-04 12009.1870
|
|
920 -209.577126 0.950E-04 0.189270 0.830E-03 0.003414 0.116E-04 12010.6803
|
|
921 -209.577124 0.949E-04 0.189255 0.829E-03 0.003414 0.116E-04 12016.9880
|
|
927 -209.577121 0.944E-04 0.189235 0.825E-03 0.003413 0.115E-04 12035.8837
|
|
928 -209.577122 0.943E-04 0.189242 0.824E-03 0.003413 0.115E-04 12037.3725
|
|
929 -209.577122 0.942E-04 0.189243 0.823E-03 0.003413 0.115E-04 12040.6612
|
|
936 -209.577131 0.938E-04 0.189321 0.819E-03 0.003415 0.115E-04 12062.1186
|
|
940 -209.577126 0.935E-04 0.189267 0.817E-03 0.003414 0.114E-04 12079.6885
|
|
949 -209.577123 0.920E-04 0.189244 0.804E-03 0.003414 0.113E-04 12104.7821
|
|
951 -209.577134 0.921E-04 0.189312 0.804E-03 0.003415 0.113E-04 12111.1125
|
|
958 -209.577148 0.919E-04 0.189415 0.800E-03 0.003417 0.113E-04 12133.8712
|
|
959 -209.577144 0.919E-04 0.189384 0.800E-03 0.003417 0.113E-04 12136.7880
|
|
965 -209.577151 0.916E-04 0.189445 0.797E-03 0.003418 0.113E-04 12147.6789
|
|
967 -209.577159 0.916E-04 0.189520 0.797E-03 0.003419 0.113E-04 12156.1123
|
|
974 -209.577161 0.912E-04 0.189551 0.793E-03 0.003419 0.112E-04 12175.6745
|
|
984 -209.577152 0.908E-04 0.189463 0.790E-03 0.003418 0.112E-04 12198.4226
|
|
985 -209.577150 0.907E-04 0.189441 0.790E-03 0.003418 0.111E-04 12215.2890
|
|
994 -209.577143 0.904E-04 0.189382 0.787E-03 0.003417 0.111E-04 12225.3808
|
|
996 -209.577142 0.902E-04 0.189365 0.786E-03 0.003417 0.111E-04 12232.3931
|
|
1004 -209.577156 0.899E-04 0.189479 0.782E-03 0.003418 0.110E-04 12254.5638
|
|
1013 -209.577149 0.895E-04 0.189426 0.779E-03 0.003417 0.110E-04 12271.6499
|
|
1021 -209.577158 0.891E-04 0.189512 0.776E-03 0.003418 0.109E-04 12291.5731
|
|
1028 -209.577174 0.890E-04 0.189649 0.775E-03 0.003420 0.109E-04 12308.3702
|
|
1032 -209.577174 0.890E-04 0.189659 0.776E-03 0.003420 0.109E-04 12322.5561
|
|
1036 -209.577171 0.889E-04 0.189641 0.775E-03 0.003420 0.109E-04 12333.3305
|
|
1046 -209.577167 0.878E-04 0.189629 0.766E-03 0.003419 0.108E-04 12354.0395
|
|
1053 -209.577172 0.873E-04 0.189652 0.762E-03 0.003420 0.107E-04 12364.8965
|
|
1062 -209.577179 0.868E-04 0.189697 0.758E-03 0.003421 0.106E-04 12389.2911
|
|
1069 -209.577172 0.866E-04 0.189641 0.756E-03 0.003420 0.106E-04 12404.7825
|
|
1074 -209.577180 0.863E-04 0.189715 0.754E-03 0.003421 0.106E-04 12418.5722
|
|
1078 -209.577175 0.861E-04 0.189682 0.752E-03 0.003420 0.106E-04 12430.9853
|
|
1087 -209.577192 0.861E-04 0.189831 0.753E-03 0.003422 0.105E-04 12446.6649
|
|
1091 -209.577192 0.863E-04 0.189836 0.754E-03 0.003422 0.106E-04 12472.7244
|
|
1102 -209.577202 0.859E-04 0.189930 0.752E-03 0.003423 0.105E-04 12486.6517
|
|
1109 -209.577205 0.856E-04 0.189952 0.750E-03 0.003424 0.105E-04 12499.0220
|
|
1114 -209.577197 0.855E-04 0.189868 0.749E-03 0.003423 0.104E-04 12510.8406
|
|
1116 -209.577198 0.854E-04 0.189868 0.748E-03 0.003423 0.104E-04 12513.2018
|
|
1117 -209.577196 0.853E-04 0.189850 0.747E-03 0.003423 0.104E-04 12514.6645
|
|
1122 -209.577193 0.857E-04 0.189824 0.751E-03 0.003423 0.105E-04 12526.0817
|
|
1127 -209.577195 0.854E-04 0.189828 0.748E-03 0.003423 0.104E-04 12547.2334
|
|
1139 -209.577187 0.849E-04 0.189738 0.743E-03 0.003422 0.104E-04 12567.7369
|
|
1144 -209.577191 0.846E-04 0.189773 0.741E-03 0.003423 0.103E-04 12572.4959
|
|
1147 -209.577187 0.846E-04 0.189740 0.741E-03 0.003422 0.103E-04 12580.5075
|
|
1151 -209.577186 0.843E-04 0.189723 0.738E-03 0.003422 0.103E-04 12591.3057
|
|
1156 -209.577171 0.835E-04 0.189593 0.733E-03 0.003421 0.102E-04 12617.2001
|
|
1163 -209.577158 0.832E-04 0.189484 0.730E-03 0.003419 0.101E-04 12624.5432
|
|
1171 -209.577154 0.830E-04 0.189465 0.728E-03 0.003418 0.101E-04 12643.8018
|
|
1182 -209.577150 0.826E-04 0.189428 0.725E-03 0.003418 0.101E-04 12661.9894
|
|
1185 -209.577153 0.826E-04 0.189451 0.725E-03 0.003418 0.101E-04 12666.9060
|
|
1188 -209.577158 0.825E-04 0.189492 0.723E-03 0.003419 0.101E-04 12674.5280
|
|
1193 -209.577155 0.821E-04 0.189466 0.721E-03 0.003419 0.100E-04 12686.1101
|
|
1199 -209.577144 0.820E-04 0.189364 0.719E-03 0.003417 0.100E-04 12705.8584
|
|
1203 -209.577142 0.819E-04 0.189353 0.719E-03 0.003417 0.998E-05 12710.8271
|
|
1207 -209.577147 0.818E-04 0.189387 0.718E-03 0.003418 0.998E-05 12720.3159
|
|
1217 -209.577148 0.816E-04 0.189419 0.715E-03 0.003418 0.995E-05 12747.4083
|
|
1228 -209.577150 0.814E-04 0.189418 0.713E-03 0.003418 0.994E-05 12757.6463
|
|
1229 -209.577146 0.814E-04 0.189384 0.714E-03 0.003418 0.994E-05 12760.2350
|
|
1232 -209.577142 0.813E-04 0.189347 0.713E-03 0.003417 0.992E-05 12769.0085
|
|
1238 -209.577143 0.811E-04 0.189361 0.711E-03 0.003417 0.990E-05 12781.6375
|
|
1245 -209.577138 0.812E-04 0.189336 0.712E-03 0.003417 0.989E-05 12797.9910
|
|
1247 -209.577134 0.811E-04 0.189301 0.711E-03 0.003416 0.989E-05 12813.2073
|
|
1254 -209.577124 0.808E-04 0.189219 0.709E-03 0.003415 0.986E-05 12814.7129
|
|
1269 -209.577131 0.802E-04 0.189278 0.704E-03 0.003416 0.978E-05 12843.4537
|
|
1274 -209.577130 0.803E-04 0.189273 0.704E-03 0.003415 0.979E-05 12852.4237
|
|
1279 -209.577134 0.802E-04 0.189317 0.703E-03 0.003416 0.978E-05 12861.3845
|
|
1286 -209.577131 0.802E-04 0.189309 0.702E-03 0.003415 0.978E-05 12876.7641
|
|
1295 -209.577133 0.797E-04 0.189344 0.698E-03 0.003415 0.972E-05 12893.4499
|
|
1297 -209.577134 0.796E-04 0.189345 0.697E-03 0.003415 0.971E-05 12906.2739
|
|
1302 -209.577134 0.795E-04 0.189344 0.697E-03 0.003415 0.970E-05 12909.3025
|
|
1318 -209.577138 0.790E-04 0.189379 0.691E-03 0.003416 0.964E-05 12938.6665
|
|
1323 -209.577129 0.788E-04 0.189303 0.690E-03 0.003415 0.962E-05 12946.7218
|
|
1328 -209.577131 0.785E-04 0.189325 0.688E-03 0.003415 0.959E-05 12956.9610
|
|
1337 -209.577126 0.783E-04 0.189272 0.686E-03 0.003414 0.956E-05 12973.2907
|
|
1345 -209.577126 0.780E-04 0.189282 0.684E-03 0.003414 0.953E-05 12996.8754
|
|
1352 -209.577130 0.779E-04 0.189317 0.682E-03 0.003415 0.952E-05 13001.7257
|
|
1353 -209.577133 0.779E-04 0.189342 0.682E-03 0.003415 0.952E-05 13011.1852
|
|
1370 -209.577125 0.774E-04 0.189264 0.677E-03 0.003414 0.946E-05 13040.0343
|
|
1374 -209.577127 0.772E-04 0.189267 0.675E-03 0.003415 0.943E-05 13041.7186
|
|
1379 -209.577132 0.770E-04 0.189315 0.674E-03 0.003415 0.941E-05 13054.5967
|
|
1387 -209.577128 0.769E-04 0.189285 0.672E-03 0.003415 0.940E-05 13065.5098
|
|
1400 -209.577117 0.765E-04 0.189200 0.669E-03 0.003413 0.936E-05 13090.6333
|
|
1403 -209.577115 0.764E-04 0.189183 0.668E-03 0.003413 0.934E-05 13096.8901
|
|
1405 -209.577121 0.764E-04 0.189229 0.668E-03 0.003414 0.934E-05 13098.8967
|
|
1409 -209.577120 0.763E-04 0.189218 0.667E-03 0.003414 0.932E-05 13105.2159
|
|
1421 -209.577114 0.762E-04 0.189163 0.666E-03 0.003413 0.931E-05 13133.5596
|
|
1426 -209.577119 0.760E-04 0.189199 0.665E-03 0.003414 0.928E-05 13136.2693
|
|
1438 -209.577109 0.747E-04 0.189114 0.655E-03 0.003413 0.911E-05 13148.1668
|
|
1451 -209.577113 0.744E-04 0.189137 0.652E-03 0.003413 0.908E-05 13155.3601
|
|
1481 -209.577127 0.735E-04 0.189253 0.645E-03 0.003415 0.896E-05 13192.0942
|
|
1499 -209.577141 0.733E-04 0.189364 0.642E-03 0.003417 0.893E-05 13209.4179
|
|
1534 -209.577139 0.723E-04 0.189348 0.633E-03 0.003417 0.881E-05 13224.3357
|
|
1553 -209.577140 0.719E-04 0.189325 0.630E-03 0.003417 0.877E-05 13250.2803
|
|
1601 -209.577139 0.704E-04 0.189286 0.617E-03 0.003417 0.858E-05 13271.9823
|
|
1604 -209.577139 0.704E-04 0.189279 0.617E-03 0.003417 0.858E-05 13278.3456
|
|
1606 -209.577141 0.703E-04 0.189310 0.616E-03 0.003418 0.857E-05 13288.4247
|
|
1632 -209.577146 0.697E-04 0.189339 0.611E-03 0.003418 0.850E-05 13296.1258
|
|
1651 -209.577136 0.694E-04 0.189226 0.608E-03 0.003418 0.846E-05 13311.1558
|
|
1652 -209.577133 0.694E-04 0.189208 0.608E-03 0.003417 0.846E-05 13331.8421
|
|
1682 -209.577134 0.684E-04 0.189224 0.600E-03 0.003417 0.834E-05 13346.5863
|
|
1688 -209.577127 0.683E-04 0.189164 0.599E-03 0.003416 0.832E-05 13349.3268
|
|
1715 -209.577114 0.676E-04 0.189036 0.593E-03 0.003415 0.824E-05 13359.8328
|
|
1724 -209.577103 0.674E-04 0.188941 0.591E-03 0.003414 0.822E-05 13378.8286
|
|
1736 -209.577105 0.673E-04 0.188966 0.590E-03 0.003414 0.820E-05 13386.8771
|
|
1747 -209.577096 0.669E-04 0.188894 0.587E-03 0.003413 0.816E-05 13395.6869
|
|
1766 -209.577099 0.666E-04 0.188906 0.584E-03 0.003413 0.811E-05 13398.1937
|
|
1772 -209.577100 0.664E-04 0.188925 0.583E-03 0.003413 0.809E-05 13415.1874
|
|
1794 -209.577102 0.658E-04 0.188933 0.579E-03 0.003413 0.799E-05 13424.7415
|
|
1814 -209.577110 0.653E-04 0.188987 0.574E-03 0.003415 0.793E-05 13435.5258
|
|
1818 -209.577110 0.652E-04 0.188981 0.573E-03 0.003415 0.792E-05 13438.1677
|
|
1833 -209.577105 0.649E-04 0.188950 0.572E-03 0.003414 0.788E-05 13459.1591
|
|
1856 -209.577109 0.644E-04 0.188971 0.567E-03 0.003414 0.782E-05 13467.3966
|
|
1867 -209.577118 0.642E-04 0.189049 0.565E-03 0.003416 0.779E-05 13488.9291
|
|
1881 -209.577119 0.639E-04 0.189067 0.562E-03 0.003416 0.776E-05 13492.5411
|
|
1904 -209.577128 0.635E-04 0.189142 0.559E-03 0.003417 0.770E-05 13511.1902
|
|
1917 -209.577130 0.632E-04 0.189165 0.557E-03 0.003417 0.767E-05 13512.3155
|
|
1932 -209.577127 0.631E-04 0.189145 0.556E-03 0.003416 0.766E-05 13530.6443
|
|
1964 -209.577142 0.626E-04 0.189268 0.551E-03 0.003418 0.759E-05 13547.5717
|
|
1966 -209.577142 0.626E-04 0.189272 0.551E-03 0.003418 0.759E-05 13564.0740
|
|
2003 -209.577143 0.622E-04 0.189311 0.548E-03 0.003418 0.755E-05 13575.0911
|
|
2008 -209.577140 0.616E-04 0.189310 0.543E-03 0.003417 0.745E-05 13581.5669
|
|
2040 -209.577151 0.612E-04 0.189396 0.541E-03 0.003419 0.741E-05 13599.2256
|
|
2042 -209.577154 0.612E-04 0.189426 0.540E-03 0.003419 0.741E-05 13604.9721
|
|
2056 -209.577152 0.609E-04 0.189412 0.538E-03 0.003419 0.737E-05 13612.6181
|
|
2061 -209.577149 0.608E-04 0.189387 0.537E-03 0.003418 0.736E-05 13617.7482
|
|
2066 -209.577145 0.608E-04 0.189343 0.537E-03 0.003418 0.736E-05 13628.7167
|
|
2089 -209.577151 0.604E-04 0.189396 0.533E-03 0.003419 0.731E-05 13643.6931
|
|
2102 -209.577145 0.602E-04 0.189345 0.531E-03 0.003418 0.728E-05 13653.5330
|
|
2127 -209.577148 0.599E-04 0.189363 0.528E-03 0.003418 0.725E-05 13674.8372
|
|
2136 -209.577149 0.597E-04 0.189366 0.527E-03 0.003418 0.723E-05 13694.6663
|
|
2161 -209.577141 0.594E-04 0.189304 0.524E-03 0.003417 0.720E-05 13697.5298
|
|
2169 -209.577135 0.593E-04 0.189254 0.523E-03 0.003417 0.718E-05 13701.4404
|
|
2186 -209.577130 0.590E-04 0.189219 0.520E-03 0.003416 0.715E-05 13709.8903
|
|
2203 -209.577127 0.587E-04 0.189181 0.518E-03 0.003416 0.712E-05 13721.2631
|
|
2227 -209.577127 0.583E-04 0.189166 0.514E-03 0.003416 0.706E-05 13745.0868
|
|
2239 -209.577123 0.581E-04 0.189137 0.512E-03 0.003415 0.704E-05 13746.6090
|
|
2265 -209.577134 0.578E-04 0.189241 0.509E-03 0.003417 0.701E-05 13765.9635
|
|
2297 -209.577139 0.571E-04 0.189273 0.504E-03 0.003418 0.691E-05 13783.7237
|
|
2301 -209.577136 0.570E-04 0.189247 0.503E-03 0.003417 0.690E-05 13787.6516
|
|
2307 -209.577134 0.569E-04 0.189225 0.502E-03 0.003417 0.688E-05 13803.8032
|
|
2318 -209.577138 0.567E-04 0.189257 0.500E-03 0.003417 0.686E-05 13811.9528
|
|
2362 -209.577126 0.561E-04 0.189150 0.495E-03 0.003416 0.679E-05 13832.3656
|
|
2370 -209.577131 0.560E-04 0.189204 0.495E-03 0.003417 0.678E-05 13835.0312
|
|
2373 -209.577130 0.560E-04 0.189205 0.495E-03 0.003416 0.678E-05 13839.9304
|
|
2395 -209.577129 0.558E-04 0.189181 0.492E-03 0.003416 0.674E-05 13865.3322
|
|
2424 -209.577128 0.553E-04 0.189185 0.488E-03 0.003416 0.669E-05 13873.4397
|
|
2454 -209.577124 0.549E-04 0.189139 0.484E-03 0.003416 0.664E-05 13896.1318
|
|
2464 -209.577129 0.548E-04 0.189181 0.483E-03 0.003416 0.663E-05 13903.3279
|
|
2496 -209.577125 0.544E-04 0.189163 0.480E-03 0.003416 0.659E-05 13929.3406
|
|
2500 -209.577128 0.544E-04 0.189182 0.479E-03 0.003416 0.659E-05 13931.9373
|
|
2529 -209.577124 0.541E-04 0.189165 0.477E-03 0.003415 0.655E-05 13938.5386
|
|
2534 -209.577125 0.540E-04 0.189172 0.477E-03 0.003416 0.654E-05 13945.8656
|
|
2544 -209.577121 0.539E-04 0.189129 0.475E-03 0.003415 0.652E-05 13954.9604
|
|
2557 -209.577118 0.538E-04 0.189110 0.474E-03 0.003415 0.651E-05 13975.9392
|
|
2591 -209.577112 0.534E-04 0.189042 0.471E-03 0.003414 0.646E-05 13988.3150
|
|
2598 -209.577110 0.533E-04 0.189019 0.470E-03 0.003414 0.645E-05 13989.8672
|
|
2602 -209.577110 0.532E-04 0.189021 0.470E-03 0.003414 0.645E-05 13998.7466
|
|
2641 -209.577121 0.516E-04 0.189124 0.457E-03 0.003415 0.622E-05 14021.0074
|
|
2643 -209.577120 0.515E-04 0.189115 0.457E-03 0.003415 0.622E-05 14024.8424
|
|
2665 -209.577111 0.513E-04 0.189045 0.454E-03 0.003414 0.618E-05 14035.2899
|
|
2680 -209.577109 0.511E-04 0.189021 0.453E-03 0.003414 0.617E-05 14049.7485
|
|
2695 -209.577111 0.510E-04 0.189051 0.452E-03 0.003414 0.615E-05 14055.7175
|
|
2713 -209.577108 0.508E-04 0.189018 0.450E-03 0.003414 0.613E-05 14074.5178
|
|
2730 -209.577112 0.506E-04 0.189067 0.449E-03 0.003414 0.611E-05 14083.1139
|
|
2745 -209.577109 0.505E-04 0.189042 0.447E-03 0.003414 0.609E-05 14090.1358
|
|
2779 -209.577107 0.501E-04 0.189021 0.444E-03 0.003413 0.605E-05 14122.9617
|
|
2799 -209.577107 0.499E-04 0.189010 0.442E-03 0.003414 0.602E-05 14125.3139
|
|
2823 -209.577106 0.496E-04 0.189008 0.440E-03 0.003413 0.599E-05 14139.0251
|
|
2833 -209.577108 0.497E-04 0.189040 0.441E-03 0.003413 0.599E-05 14148.1035
|
|
2861 -209.577107 0.495E-04 0.189039 0.439E-03 0.003413 0.596E-05 14159.4630
|
|
2862 -209.577107 0.494E-04 0.189038 0.438E-03 0.003413 0.596E-05 14198.7217
|
|
2920 -209.577108 0.488E-04 0.189046 0.433E-03 0.003413 0.588E-05 14202.0478
|
|
2934 -209.577110 0.487E-04 0.189057 0.432E-03 0.003414 0.588E-05 14203.0742
|
|
2970 -209.577099 0.484E-04 0.188972 0.429E-03 0.003412 0.584E-05 14205.0152
|
|
2971 -209.577098 0.484E-04 0.188967 0.429E-03 0.003412 0.584E-05 14206.3116
|
|
2973 -209.577098 0.484E-04 0.188964 0.428E-03 0.003412 0.584E-05 14207.6610
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.411325438461903E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 14.399391 GB ] [ VIRT MEM : 25.669025 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25261.374984 s ] [ CPU TIME: 2731252.081244 s ] <<<<< ..
|
|
|
|
* Number of generators 20971443
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.243130 GB ] [ VIRT MEM : 25.511791 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25261.871319 s ] [ CPU TIME: 2731252.576766 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971443
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9670094215903507
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -209.55231823
|
|
# PT2 -0.02477416 0.00004823
|
|
# rPT2 -0.02468993 0.00004807
|
|
#
|
|
# E+PT2 -209.57709239 0.00004823
|
|
# E+rPT2 -209.57700816 0.00004807
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.046554674960774E-003
|
|
E = -209.552318227842
|
|
Variance = 0.188920625163705 +/- 4.270844097410962E-004
|
|
PT norm = 5.840655304383150E-002 +/- 4.986140480529370E-005
|
|
PT2 = -2.477415879297541E-002 +/- 4.823034972147702E-005
|
|
rPT2 = -2.468993339511074E-002 +/- 4.806637965781554E-005
|
|
E+PT2 = -209.577092386635 +/- 4.823034972147702E-005
|
|
E+rPT2 = -209.577008161237 +/- 4.806637965781554E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 161.275575866652
|
|
Ven = -810.305887480338
|
|
Vee = 230.029574161643
|
|
Vecp = 0.000000000000000E+000
|
|
T = 209.448419224201
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0296 -209.58668579
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1659213
|
|
* Number of unique beta determinants 1658666
|
|
* Saved determinants 41943040
|
|
|
|
.. >>>>> [ RES MEM : 21.695431 GB ] [ VIRT MEM : 32.327904 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26544.363068 s ] [ CPU TIME: 2740766.822958 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 41943040
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 67.45924314111471
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -209.5523182278 0.002047 0.870E-03
|
|
1 -209.5581040287 0.001674 0.671E-04
|
|
2 -209.5582270388 0.001690 0.708E-05
|
|
3 -209.5582452489 0.001704 0.990E-06
|
|
4 -209.5582501103 0.001703 0.307E-06
|
|
5 -209.5582514412 0.001701 0.726E-07
|
|
6 -209.5582517326 0.001701 0.164E-07
|
|
7 -209.5582518000 0.001702 0.384E-08
|
|
8 -209.5582518151 0.001702 0.905E-09
|
|
9 -209.5582518185 0.001702 0.228E-09
|
|
10 -209.5582518194 0.001702 0.569E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 65.459923 GB ] [ VIRT MEM : 83.610828 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36429.237557 s ] [ CPU TIME: 2768030.152410 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.397453 GB ] [ VIRT MEM : 32.045868 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36433.488996 s ] [ CPU TIME: 2768034.382496 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -209.5582518193927
|
|
* S^2 of state 1 0.1701876592918813E-02
|
|
* Saved determinants 41943040
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 21.390419 GB ] [ VIRT MEM : 32.045868 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36717.419643 s ] [ CPU TIME: 2770007.602130 s ] <<<<< ..
|
|
|
|
* Number of generators 41942865
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 22.419815 GB ] [ VIRT MEM : 33.004700 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36742.772470 s ] [ CPU TIME: 2770372.962751 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942865
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -209.5582518193927
|
|
|
|
.. >>>>> [ RES MEM : 28.737061 GB ] [ VIRT MEM : 39.269833 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36774.454705 s ] [ CPU TIME: 2772867.411295 s ] <<<<< ..
|
|
|
|
* Number of generators 41942865
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 28.724739 GB ] [ VIRT MEM : 39.245903 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36775.381883 s ] [ CPU TIME: 2772868.338138 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942865
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 42378474
|
|
* Number of fragmented tasks 9645
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 41.26444295998662
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -209.579208 0.131E-02 0.165269 0.918E-02 0.002794 0.202E-03 3395.0938
|
|
4 -209.581952 0.313E-02 0.194249 0.323E-01 0.003061 0.323E-03 3987.0572
|
|
5 -209.580601 0.277E-02 0.180743 0.284E-01 0.002922 0.286E-03 4491.2740
|
|
6 -209.579460 0.254E-02 0.170564 0.253E-01 0.002786 0.271E-03 4965.3161
|
|
7 -209.579014 0.218E-02 0.165355 0.218E-01 0.002749 0.231E-03 5281.3270
|
|
8 -209.579011 0.187E-02 0.164904 0.188E-01 0.002756 0.199E-03 5729.0417
|
|
9 -209.578807 0.166E-02 0.163103 0.166E-01 0.002729 0.177E-03 6111.6536
|
|
10 -209.578949 0.148E-02 0.163455 0.148E-01 0.002759 0.161E-03 6178.9732
|
|
11 -209.579528 0.146E-02 0.168681 0.144E-01 0.002823 0.159E-03 6266.5372
|
|
12 -209.579755 0.135E-02 0.170560 0.132E-01 0.002850 0.147E-03 6501.9295
|
|
13 -209.579828 0.124E-02 0.170994 0.122E-01 0.002862 0.136E-03 6562.3809
|
|
14 -209.579511 0.119E-02 0.167801 0.117E-01 0.002830 0.130E-03 6762.3210
|
|
15 -209.579511 0.111E-02 0.167611 0.109E-01 0.002831 0.120E-03 6906.8180
|
|
16 -209.579687 0.105E-02 0.169926 0.104E-01 0.002842 0.113E-03 6919.4337
|
|
17 -209.579647 0.988E-03 0.169640 0.978E-02 0.002838 0.106E-03 6993.1749
|
|
18 -209.579375 0.970E-03 0.167331 0.950E-02 0.002805 0.106E-03 7139.3431
|
|
19 -209.579222 0.930E-03 0.166073 0.907E-02 0.002785 0.102E-03 7352.3732
|
|
20 -209.579089 0.892E-03 0.165228 0.865E-02 0.002765 0.986E-04 7595.9357
|
|
21 -209.578964 0.858E-03 0.164142 0.829E-02 0.002750 0.950E-04 7657.2759
|
|
22 -209.578980 0.817E-03 0.164298 0.790E-02 0.002751 0.905E-04 7717.5591
|
|
23 -209.578954 0.781E-03 0.164263 0.755E-02 0.002745 0.867E-04 7802.1138
|
|
24 -209.578914 0.748E-03 0.163670 0.724E-02 0.002743 0.829E-04 7950.5672
|
|
25 -209.578886 0.717E-03 0.163363 0.695E-02 0.002741 0.796E-04 7995.4988
|
|
26 -209.578839 0.691E-03 0.163020 0.668E-02 0.002735 0.767E-04 8044.2542
|
|
27 -209.578663 0.687E-03 0.161316 0.666E-02 0.002716 0.760E-04 8287.7796
|
|
28 -209.578559 0.670E-03 0.160377 0.648E-02 0.002705 0.741E-04 8462.3422
|
|
29 -209.578482 0.651E-03 0.159675 0.628E-02 0.002696 0.720E-04 8616.3811
|
|
30 -209.578573 0.634E-03 0.160292 0.609E-02 0.002709 0.706E-04 8838.1966
|
|
31 -209.578577 0.614E-03 0.160512 0.590E-02 0.002707 0.685E-04 8909.4513
|
|
32 -209.578509 0.598E-03 0.160195 0.572E-02 0.002695 0.674E-04 9053.1071
|
|
33 -209.578469 0.581E-03 0.159614 0.557E-02 0.002694 0.653E-04 9098.6832
|
|
34 -209.578518 0.565E-03 0.160234 0.544E-02 0.002696 0.634E-04 9247.9010
|
|
35 -209.578477 0.550E-03 0.159840 0.530E-02 0.002692 0.617E-04 9303.3975
|
|
36 -209.578543 0.538E-03 0.160419 0.518E-02 0.002700 0.603E-04 9405.7371
|
|
37 -209.578592 0.526E-03 0.161299 0.511E-02 0.002700 0.587E-04 9434.3263
|
|
38 -209.578581 0.511E-03 0.161271 0.497E-02 0.002697 0.571E-04 9530.6386
|
|
39 -209.578555 0.499E-03 0.161021 0.484E-02 0.002695 0.557E-04 9582.1725
|
|
40 -209.578464 0.494E-03 0.160231 0.479E-02 0.002684 0.553E-04 9686.0808
|
|
41 -209.578402 0.486E-03 0.159618 0.471E-02 0.002677 0.543E-04 9762.0832
|
|
42 -209.578373 0.475E-03 0.159410 0.460E-02 0.002673 0.532E-04 9878.6881
|
|
43 -209.578329 0.466E-03 0.158966 0.452E-02 0.002668 0.521E-04 9939.9817
|
|
45 -209.578251 0.449E-03 0.158408 0.434E-02 0.002658 0.504E-04 10005.9766
|
|
46 -209.578318 0.445E-03 0.158850 0.427E-02 0.002668 0.505E-04 10076.3398
|
|
47 -209.578282 0.436E-03 0.158504 0.419E-02 0.002664 0.495E-04 10124.9767
|
|
48 -209.578251 0.428E-03 0.158108 0.412E-02 0.002662 0.485E-04 10139.2080
|
|
49 -209.578322 0.426E-03 0.158651 0.407E-02 0.002672 0.486E-04 10216.6515
|
|
50 -209.578229 0.428E-03 0.157757 0.409E-02 0.002662 0.486E-04 10296.6705
|
|
51 -209.578243 0.419E-03 0.157768 0.401E-02 0.002665 0.477E-04 10318.0766
|
|
52 -209.578202 0.414E-03 0.157269 0.397E-02 0.002663 0.469E-04 10400.3169
|
|
53 -209.578189 0.406E-03 0.157183 0.389E-02 0.002661 0.461E-04 10440.5202
|
|
54 -209.578189 0.398E-03 0.157108 0.382E-02 0.002662 0.452E-04 10498.9683
|
|
55 -209.578173 0.391E-03 0.156922 0.376E-02 0.002660 0.444E-04 10557.4792
|
|
56 -209.578203 0.386E-03 0.157255 0.370E-02 0.002663 0.436E-04 10581.4468
|
|
58 -209.578313 0.391E-03 0.158283 0.376E-02 0.002675 0.440E-04 10631.0239
|
|
59 -209.578322 0.384E-03 0.158377 0.369E-02 0.002676 0.432E-04 10670.2435
|
|
60 -209.578319 0.378E-03 0.158471 0.364E-02 0.002674 0.427E-04 10689.5182
|
|
61 -209.578297 0.373E-03 0.158298 0.358E-02 0.002670 0.421E-04 10739.1170
|
|
62 -209.578379 0.376E-03 0.158938 0.358E-02 0.002681 0.427E-04 10778.5743
|
|
63 -209.578344 0.372E-03 0.158651 0.353E-02 0.002677 0.423E-04 10859.1504
|
|
64 -209.578444 0.379E-03 0.159621 0.361E-02 0.002687 0.429E-04 10875.2571
|
|
67 -209.578447 0.368E-03 0.159573 0.348E-02 0.002688 0.419E-04 10950.4646
|
|
68 -209.578520 0.369E-03 0.160170 0.348E-02 0.002697 0.423E-04 10998.7494
|
|
69 -209.578553 0.365E-03 0.160502 0.344E-02 0.002700 0.418E-04 11046.0476
|
|
70 -209.578534 0.361E-03 0.160334 0.340E-02 0.002698 0.412E-04 11059.9603
|
|
71 -209.578580 0.359E-03 0.160686 0.337E-02 0.002704 0.411E-04 11135.6992
|
|
74 -209.578565 0.346E-03 0.160449 0.325E-02 0.002704 0.396E-04 11247.0495
|
|
76 -209.578479 0.343E-03 0.159640 0.322E-02 0.002695 0.394E-04 11321.2340
|
|
77 -209.578505 0.340E-03 0.159885 0.319E-02 0.002697 0.389E-04 11384.5777
|
|
78 -209.578470 0.337E-03 0.159502 0.317E-02 0.002694 0.386E-04 11435.5016
|
|
80 -209.578477 0.329E-03 0.159466 0.310E-02 0.002696 0.376E-04 11511.7658
|
|
81 -209.578478 0.325E-03 0.159460 0.306E-02 0.002697 0.372E-04 11557.4013
|
|
82 -209.578488 0.321E-03 0.159558 0.302E-02 0.002698 0.367E-04 11605.5504
|
|
84 -209.578524 0.326E-03 0.159942 0.308E-02 0.002701 0.371E-04 11645.9325
|
|
85 -209.578520 0.322E-03 0.159892 0.304E-02 0.002701 0.367E-04 11700.0525
|
|
86 -209.578495 0.320E-03 0.159581 0.302E-02 0.002699 0.363E-04 11766.0623
|
|
87 -209.578488 0.316E-03 0.159577 0.299E-02 0.002697 0.359E-04 11803.1322
|
|
88 -209.578487 0.312E-03 0.159516 0.295E-02 0.002698 0.355E-04 11826.9044
|
|
89 -209.578458 0.310E-03 0.159209 0.293E-02 0.002695 0.352E-04 11859.9120
|
|
90 -209.578444 0.307E-03 0.159033 0.291E-02 0.002694 0.348E-04 11883.3502
|
|
91 -209.578434 0.304E-03 0.158964 0.288E-02 0.002693 0.344E-04 11960.2036
|
|
92 -209.578431 0.300E-03 0.158927 0.284E-02 0.002693 0.340E-04 11988.8122
|
|
93 -209.578434 0.297E-03 0.158996 0.281E-02 0.002693 0.336E-04 12041.7736
|
|
94 -209.578467 0.296E-03 0.159328 0.280E-02 0.002696 0.334E-04 12072.8876
|
|
96 -209.578409 0.292E-03 0.158799 0.277E-02 0.002689 0.331E-04 12130.6834
|
|
97 -209.578396 0.289E-03 0.158665 0.274E-02 0.002688 0.327E-04 12191.2978
|
|
100 -209.578339 0.284E-03 0.158248 0.269E-02 0.002680 0.322E-04 12270.2833
|
|
103 -209.578343 0.278E-03 0.158207 0.263E-02 0.002681 0.316E-04 12333.3778
|
|
104 -209.578336 0.276E-03 0.158167 0.261E-02 0.002680 0.313E-04 12404.7858
|
|
105 -209.578331 0.273E-03 0.158119 0.258E-02 0.002679 0.310E-04 12475.4585
|
|
107 -209.578366 0.270E-03 0.158407 0.255E-02 0.002683 0.307E-04 12509.7876
|
|
109 -209.578331 0.268E-03 0.157945 0.253E-02 0.002681 0.305E-04 12547.1256
|
|
110 -209.578366 0.268E-03 0.158267 0.253E-02 0.002685 0.304E-04 12556.0157
|
|
111 -209.578441 0.276E-03 0.158920 0.259E-02 0.002694 0.315E-04 12589.9982
|
|
112 -209.578472 0.276E-03 0.159132 0.258E-02 0.002698 0.315E-04 12639.0684
|
|
113 -209.578465 0.273E-03 0.159095 0.255E-02 0.002697 0.312E-04 12705.5517
|
|
114 -209.578449 0.271E-03 0.158975 0.253E-02 0.002695 0.310E-04 12732.9588
|
|
115 -209.578500 0.274E-03 0.159427 0.255E-02 0.002701 0.313E-04 12768.5372
|
|
118 -209.578521 0.267E-03 0.159540 0.249E-02 0.002704 0.306E-04 12824.6768
|
|
119 -209.578523 0.265E-03 0.159583 0.247E-02 0.002704 0.303E-04 12840.4225
|
|
120 -209.578543 0.263E-03 0.159785 0.246E-02 0.002706 0.302E-04 12906.6520
|
|
121 -209.578541 0.261E-03 0.159788 0.244E-02 0.002705 0.299E-04 12919.5091
|
|
122 -209.578549 0.259E-03 0.159830 0.242E-02 0.002707 0.296E-04 12950.6497
|
|
123 -209.578600 0.262E-03 0.160283 0.244E-02 0.002713 0.300E-04 13023.8767
|
|
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1820 -209.578806 0.646E-04 0.161823 0.578E-03 0.002743 0.773E-05 26866.3994
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1827 -209.578798 0.645E-04 0.161757 0.578E-03 0.002742 0.772E-05 26878.1034
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1834 -209.578801 0.643E-04 0.161783 0.576E-03 0.002742 0.770E-05 26889.5161
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1886 -209.578811 0.636E-04 0.161876 0.569E-03 0.002743 0.762E-05 26890.5706
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1887 -209.578814 0.636E-04 0.161901 0.569E-03 0.002744 0.762E-05 26964.6641
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1910 -209.578826 0.635E-04 0.161988 0.568E-03 0.002745 0.760E-05 26997.5379
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1928 -209.578840 0.629E-04 0.162122 0.564E-03 0.002747 0.752E-05 27028.1902
|
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1932 -209.578841 0.629E-04 0.162140 0.563E-03 0.002747 0.752E-05 27035.6101
|
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1945 -209.578847 0.626E-04 0.162177 0.561E-03 0.002748 0.749E-05 27041.9842
|
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1954 -209.578846 0.624E-04 0.162169 0.559E-03 0.002748 0.746E-05 27051.5005
|
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1962 -209.578848 0.624E-04 0.162179 0.558E-03 0.002748 0.746E-05 27066.2248
|
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2014 -209.578851 0.613E-04 0.162207 0.549E-03 0.002749 0.734E-05 27082.9806
|
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2017 -209.578851 0.613E-04 0.162197 0.548E-03 0.002749 0.733E-05 27135.6280
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2042 -209.578847 0.608E-04 0.162180 0.544E-03 0.002748 0.727E-05 27182.7881
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2059 -209.578845 0.604E-04 0.162157 0.541E-03 0.002748 0.723E-05 27201.4048
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2062 -209.578847 0.604E-04 0.162178 0.541E-03 0.002748 0.723E-05 27229.5620
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2089 -209.578837 0.599E-04 0.162090 0.536E-03 0.002747 0.716E-05 27242.3648
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2133 -209.578830 0.592E-04 0.162021 0.531E-03 0.002746 0.708E-05 27248.6232
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2137 -209.578828 0.592E-04 0.162010 0.530E-03 0.002746 0.708E-05 27255.9497
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2139 -209.578827 0.592E-04 0.161997 0.530E-03 0.002746 0.707E-05 27317.1347
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2173 -209.578828 0.584E-04 0.162046 0.525E-03 0.002745 0.696E-05 27365.5208
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2185 -209.578831 0.582E-04 0.162062 0.523E-03 0.002746 0.694E-05 27372.3714
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2187 -209.578830 0.582E-04 0.162053 0.522E-03 0.002746 0.693E-05 27391.1567
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2204 -209.578825 0.579E-04 0.162000 0.520E-03 0.002745 0.689E-05 27398.9643
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2206 -209.578827 0.578E-04 0.162026 0.520E-03 0.002745 0.689E-05 27402.8194
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2207 -209.578826 0.578E-04 0.162019 0.519E-03 0.002745 0.689E-05 27416.1455
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2217 -209.578826 0.577E-04 0.162014 0.518E-03 0.002745 0.687E-05 27422.6014
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2265 -209.578824 0.571E-04 0.161993 0.513E-03 0.002745 0.680E-05 27428.9952
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2271 -209.578823 0.571E-04 0.161987 0.513E-03 0.002745 0.679E-05 27495.1734
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2306 -209.578832 0.567E-04 0.162090 0.510E-03 0.002746 0.675E-05 27540.0632
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2311 -209.578833 0.566E-04 0.162096 0.509E-03 0.002746 0.674E-05 27553.9109
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2320 -209.578834 0.565E-04 0.162105 0.508E-03 0.002746 0.672E-05 27567.1736
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2331 -209.578830 0.563E-04 0.162078 0.506E-03 0.002745 0.670E-05 27568.5881
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2335 -209.578834 0.563E-04 0.162115 0.506E-03 0.002746 0.670E-05 27580.3426
|
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2338 -209.578834 0.563E-04 0.162117 0.506E-03 0.002746 0.669E-05 27588.1061
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2345 -209.578835 0.562E-04 0.162116 0.505E-03 0.002746 0.669E-05 27593.2756
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2390 -209.578830 0.554E-04 0.162071 0.499E-03 0.002746 0.660E-05 27596.7907
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2397 -209.578833 0.554E-04 0.162099 0.498E-03 0.002746 0.659E-05 27598.9184
|
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2398 -209.578832 0.554E-04 0.162090 0.498E-03 0.002746 0.659E-05 27601.1528
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2399 -209.578832 0.553E-04 0.162095 0.498E-03 0.002746 0.658E-05 27602.4293
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2403 -209.578833 0.553E-04 0.162102 0.498E-03 0.002746 0.658E-05 27666.4068
|
|
2438 -209.578832 0.548E-04 0.162115 0.493E-03 0.002745 0.652E-05 27720.1228
|
|
2448 -209.578830 0.546E-04 0.162088 0.492E-03 0.002745 0.650E-05 27733.9311
|
|
2455 -209.578828 0.545E-04 0.162080 0.491E-03 0.002745 0.649E-05 27736.9842
|
|
2456 -209.578825 0.546E-04 0.162056 0.491E-03 0.002745 0.649E-05 27738.3461
|
|
2466 -209.578823 0.544E-04 0.162028 0.489E-03 0.002744 0.647E-05 27753.0407
|
|
2472 -209.578819 0.542E-04 0.162006 0.488E-03 0.002744 0.646E-05 27762.4173
|
|
2475 -209.578820 0.542E-04 0.162014 0.487E-03 0.002744 0.645E-05 27767.0165
|
|
2476 -209.578822 0.542E-04 0.162024 0.487E-03 0.002744 0.645E-05 27781.0219
|
|
2531 -209.578820 0.537E-04 0.162029 0.483E-03 0.002744 0.639E-05 27846.6289
|
|
2572 -209.578814 0.531E-04 0.161956 0.478E-03 0.002743 0.632E-05 27903.0208
|
|
2581 -209.578812 0.530E-04 0.161941 0.476E-03 0.002743 0.630E-05 27904.4688
|
|
2584 -209.578815 0.529E-04 0.161962 0.476E-03 0.002743 0.630E-05 27909.7350
|
|
2586 -209.578813 0.529E-04 0.161944 0.476E-03 0.002743 0.630E-05 27927.9113
|
|
2597 -209.578815 0.528E-04 0.161960 0.475E-03 0.002743 0.629E-05 27933.5365
|
|
2603 -209.578814 0.527E-04 0.161955 0.474E-03 0.002743 0.628E-05 27936.4352
|
|
2607 -209.578811 0.527E-04 0.161926 0.474E-03 0.002743 0.628E-05 27945.9921
|
|
2618 -209.578814 0.526E-04 0.161965 0.473E-03 0.002743 0.626E-05 27958.4313
|
|
2661 -209.578811 0.520E-04 0.161940 0.468E-03 0.002743 0.619E-05 27963.2135
|
|
2667 -209.578813 0.520E-04 0.161960 0.468E-03 0.002743 0.619E-05 28017.6213
|
|
2713 -209.578812 0.514E-04 0.161962 0.463E-03 0.002743 0.612E-05 28082.5652
|
|
2717 -209.578811 0.514E-04 0.161954 0.463E-03 0.002743 0.612E-05 28083.6337
|
|
2731 -209.578813 0.513E-04 0.161971 0.462E-03 0.002743 0.610E-05 28101.4752
|
|
2736 -209.578813 0.512E-04 0.161981 0.461E-03 0.002743 0.609E-05 28107.8429
|
|
2738 -209.578813 0.512E-04 0.161977 0.461E-03 0.002743 0.610E-05 28128.7623
|
|
2755 -209.578810 0.510E-04 0.161951 0.460E-03 0.002743 0.608E-05 28134.1085
|
|
2799 -209.578803 0.507E-04 0.161891 0.456E-03 0.002742 0.603E-05 28192.9710
|
|
2850 -209.578801 0.496E-04 0.161874 0.448E-03 0.002741 0.589E-05 28277.1927
|
|
2871 -209.578809 0.495E-04 0.161939 0.447E-03 0.002742 0.587E-05 28280.2888
|
|
2881 -209.578814 0.495E-04 0.161982 0.447E-03 0.002743 0.587E-05 28298.2818
|
|
2890 -209.578812 0.493E-04 0.161966 0.446E-03 0.002743 0.585E-05 28307.9115
|
|
2937 -209.578812 0.489E-04 0.161943 0.441E-03 0.002743 0.581E-05 28364.1309
|
|
2984 -209.578811 0.486E-04 0.161938 0.438E-03 0.002743 0.577E-05 28369.0051
|
|
2985 -209.578812 0.486E-04 0.161949 0.438E-03 0.002743 0.577E-05 28453.7369
|
|
3004 -209.578814 0.485E-04 0.161970 0.437E-03 0.002743 0.576E-05 28470.6414
|
|
3021 -209.578813 0.483E-04 0.161958 0.436E-03 0.002743 0.574E-05 28482.1028
|
|
3028 -209.578810 0.482E-04 0.161936 0.435E-03 0.002743 0.573E-05 28493.5894
|
|
3076 -209.578809 0.479E-04 0.161932 0.433E-03 0.002742 0.569E-05 28556.1132
|
|
3128 -209.578802 0.474E-04 0.161869 0.428E-03 0.002742 0.563E-05 28626.6326
|
|
3144 -209.578800 0.473E-04 0.161853 0.427E-03 0.002741 0.562E-05 28633.6115
|
|
3155 -209.578798 0.473E-04 0.161833 0.426E-03 0.002741 0.561E-05 28656.1878
|
|
3165 -209.578795 0.472E-04 0.161809 0.426E-03 0.002741 0.560E-05 28657.4518
|
|
3174 -209.578797 0.471E-04 0.161817 0.425E-03 0.002741 0.559E-05 28682.3634
|
|
3226 -209.578794 0.467E-04 0.161819 0.421E-03 0.002740 0.554E-05 28756.3242
|
|
3280 -209.578801 0.462E-04 0.161869 0.417E-03 0.002741 0.549E-05 28801.7697
|
|
3286 -209.578805 0.462E-04 0.161899 0.417E-03 0.002742 0.549E-05 28810.4489
|
|
3306 -209.578799 0.461E-04 0.161847 0.416E-03 0.002741 0.548E-05 28835.5778
|
|
3307 -209.578800 0.461E-04 0.161853 0.416E-03 0.002741 0.547E-05 28845.1162
|
|
3328 -209.578809 0.453E-04 0.161921 0.410E-03 0.002743 0.536E-05 28856.1535
|
|
3385 -209.578812 0.450E-04 0.161924 0.407E-03 0.002743 0.533E-05 28857.5576
|
|
3387 -209.578811 0.450E-04 0.161922 0.407E-03 0.002743 0.533E-05 28868.4968
|
|
3389 -209.578810 0.449E-04 0.161908 0.406E-03 0.002743 0.532E-05 28934.8822
|
|
3424 -209.578810 0.446E-04 0.161901 0.403E-03 0.002743 0.528E-05 28979.3820
|
|
3426 -209.578810 0.446E-04 0.161902 0.403E-03 0.002743 0.528E-05 28997.3510
|
|
3455 -209.578811 0.444E-04 0.161919 0.401E-03 0.002743 0.525E-05 29013.1732
|
|
3465 -209.578811 0.443E-04 0.161919 0.401E-03 0.002743 0.524E-05 29036.0516
|
|
3474 -209.578808 0.442E-04 0.161893 0.400E-03 0.002743 0.523E-05 29046.3263
|
|
3537 -209.578798 0.438E-04 0.161803 0.396E-03 0.002742 0.519E-05 29117.5320
|
|
3572 -209.578797 0.436E-04 0.161797 0.394E-03 0.002741 0.516E-05 29152.3249
|
|
3576 -209.578797 0.435E-04 0.161805 0.394E-03 0.002741 0.516E-05 29178.1812
|
|
3589 -209.578795 0.435E-04 0.161784 0.393E-03 0.002741 0.515E-05 29186.4916
|
|
3603 -209.578798 0.434E-04 0.161814 0.392E-03 0.002741 0.513E-05 29192.8118
|
|
3604 -209.578797 0.434E-04 0.161804 0.392E-03 0.002741 0.513E-05 29204.7329
|
|
3621 -209.578798 0.433E-04 0.161813 0.392E-03 0.002741 0.513E-05 29211.8533
|
|
3631 -209.578796 0.433E-04 0.161798 0.392E-03 0.002741 0.512E-05 29221.6406
|
|
3686 -209.578804 0.429E-04 0.161869 0.389E-03 0.002742 0.508E-05 29224.1433
|
|
3692 -209.578804 0.429E-04 0.161864 0.389E-03 0.002742 0.507E-05 29293.6152
|
|
3718 -209.578802 0.428E-04 0.161843 0.387E-03 0.002742 0.506E-05 29331.6664
|
|
3719 -209.578802 0.428E-04 0.161838 0.387E-03 0.002742 0.506E-05 29334.2962
|
|
3743 -209.578804 0.427E-04 0.161857 0.386E-03 0.002742 0.505E-05 29353.9375
|
|
3751 -209.578805 0.427E-04 0.161860 0.387E-03 0.002742 0.505E-05 29371.1587
|
|
3764 -209.578801 0.427E-04 0.161827 0.386E-03 0.002742 0.505E-05 29382.5176
|
|
3771 -209.578798 0.426E-04 0.161797 0.386E-03 0.002742 0.505E-05 29394.3615
|
|
3833 -209.578797 0.423E-04 0.161785 0.382E-03 0.002742 0.500E-05 29395.3619
|
|
3837 -209.578797 0.422E-04 0.161785 0.382E-03 0.002742 0.500E-05 29398.2741
|
|
3838 -209.578797 0.422E-04 0.161781 0.382E-03 0.002742 0.500E-05 29404.7495
|
|
3840 -209.578796 0.422E-04 0.161774 0.382E-03 0.002741 0.499E-05 29468.0838
|
|
3872 -209.578797 0.421E-04 0.161777 0.381E-03 0.002742 0.498E-05 29503.0999
|
|
3875 -209.578796 0.421E-04 0.161772 0.381E-03 0.002742 0.498E-05 29518.2047
|
|
3892 -209.578798 0.420E-04 0.161792 0.380E-03 0.002742 0.497E-05 29530.7822
|
|
3902 -209.578802 0.419E-04 0.161823 0.379E-03 0.002742 0.496E-05 29543.7909
|
|
3905 -209.578801 0.419E-04 0.161812 0.379E-03 0.002742 0.496E-05 29546.6383
|
|
3915 -209.578800 0.420E-04 0.161816 0.380E-03 0.002742 0.497E-05 29573.0284
|
|
3981 -209.578788 0.407E-04 0.161720 0.369E-03 0.002740 0.479E-05 29581.9852
|
|
3982 -209.578790 0.407E-04 0.161730 0.369E-03 0.002741 0.480E-05 29667.4259
|
|
4064 -209.578795 0.402E-04 0.161784 0.365E-03 0.002741 0.473E-05 29671.4763
|
|
4070 -209.578798 0.402E-04 0.161817 0.365E-03 0.002741 0.473E-05 29672.9926
|
|
4071 -209.578799 0.402E-04 0.161820 0.365E-03 0.002741 0.473E-05 29675.1826
|
|
4075 -209.578796 0.401E-04 0.161795 0.365E-03 0.002741 0.473E-05 29676.5331
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.741461025871004E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 33.911160 GB ] [ VIRT MEM : 53.980705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 66620.603404 s ] [ CPU TIME: 6541997.684037 s ] <<<<< ..
|
|
|
|
* Number of generators 41942865
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 33.911171 GB ] [ VIRT MEM : 53.980705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 66621.603178 s ] [ CPU TIME: 6541998.682905 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942865
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9726844192414207
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -209.55825182
|
|
# PT2 -0.02054634 0.00004010
|
|
# rPT2 -0.02049016 0.00003999
|
|
#
|
|
# E+PT2 -209.57879815 0.00004010
|
|
# E+rPT2 -209.57874198 0.00003999
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.701876592918813E-003
|
|
E = -209.558251819393
|
|
Variance = 0.161810999100126 +/- 3.640904974957175E-004
|
|
PT norm = 5.235896318559988E-002 +/- 4.513038570789678E-005
|
|
PT2 = -2.054633552203725E-002 +/- 4.009650751500122E-005
|
|
rPT2 = -2.049016254002003E-002 +/- 3.998688502815056E-005
|
|
E+PT2 = -209.578798154915 +/- 4.009650751500122E-005
|
|
E+rPT2 = -209.578741981933 +/- 3.998688502815056E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 161.275575866652
|
|
Ven = -810.298935538709
|
|
Vee = 230.007422238523
|
|
Vecp = 0.000000000000000E+000
|
|
T = 209.457685614141
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0247 -209.58720108
|
|
-0.0296 -209.58694707
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 2863775
|
|
* Number of unique beta determinants 2864121
|
|
* Saved determinants 83886080
|
|
|
|
.. >>>>> [ RES MEM : 40.303032 GB ] [ VIRT MEM : 50.942326 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 71288.637886 s ] [ CPU TIME: 6575210.985959 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 132.5337257459760
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -209.5582518193 0.001702 0.711E-03
|
|
1 -209.5631202998 0.001365 0.411E-04
|