1175 lines
76 KiB
Plaintext
1175 lines
76 KiB
Plaintext
Master : irene4411
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Slaves : irene5654,irene4431,irene5631,irene4437,irene5636,irene5630,irene5643,irene5628,irene5655,irene5626,irene4432,irene5645,irene5637,irene5648,irene5640,irene5624,irene5653,irene5666,irene5663
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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 cyclopentadiene_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: 30/06/2021 10:12:31
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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 : cyclopentadiene_opt
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Task server running : tcp://10.131.2.52:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000284 s ] [ CPU TIME: 0.041522 s ] <<<<< ..
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* mo_num 100
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MO map initialized: 12753775
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056574 s ] [ CPU TIME: 0.402264 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110619 s ] [ CPU TIME: 7.262225 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 : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119364 s ] [ CPU TIME: 8.373032 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155868 s ] [ CPU TIME: 13.009622 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184813 s ] [ CPU TIME: 16.678498 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185526 s ] [ CPU TIME: 16.773032 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189006 s ] [ CPU TIME: 17.199831 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189630 s ] [ CPU TIME: 17.280246 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193781 s ] [ CPU TIME: 17.752129 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200779 s ] [ CPU TIME: 18.584765 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.201921 s ] [ CPU TIME: 18.731727 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205250 s ] [ CPU TIME: 19.146799 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022030 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.296776 s ] [ CPU TIME: 26.066459 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.303897 s ] [ CPU TIME: 26.976125 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.316954 s ] [ CPU TIME: 28.635358 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.320079 s ] [ CPU TIME: 29.033144 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022335 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.322994 s ] [ CPU TIME: 29.402808 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 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0783 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 126.203941345215 MB
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Number of AO integrals : 10511221
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cpu time : 287.757692000000 s
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wall time : 2.76001405715942 s ( x 104.259502321578 )
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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 : 0.175701 GB ] [ VIRT MEM : 9.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.917382 s ] [ CPU TIME: 300.807843 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.28730 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.960964 GB ] [ VIRT MEM : 12.219952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.982258 s ] [ CPU TIME: 307.104608 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.960964 GB ] [ VIRT MEM : 12.219952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.983193 s ] [ CPU TIME: 307.227077 s ] <<<<< ..
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3.809524 % in 3.70456910133362 s 223.579994201660 MB
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Molecular integrals provided:
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Size of MO map 223.579994201660 MB
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Number of MO integrals: 12753775
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cpu time : 433.826536000000 s
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wall time : 4.59076619148254 s ( x 94.4998106862637 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.635933 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.509127 s ] [ CPU TIME: 734.899872 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.510676 s ] [ CPU TIME: 735.097277 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.547318 s ] [ CPU TIME: 739.750636 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.551055 s ] [ CPU TIME: 740.226157 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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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 : 5.640110 GB ] [ VIRT MEM : 14.480778 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 376.464494 s ] [ CPU TIME: 3917.801372 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 463.530582 s ] [ CPU TIME: 4765.903577 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 463.531526 s ] [ CPU TIME: 4765.903894 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 463.532794 s ] [ CPU TIME: 4765.904159 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3058283
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* Number of unique beta determinants 3057448
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.495914 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 562.218785 s ] [ CPU TIME: 9162.050458 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.495914 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 562.227176 s ] [ CPU TIME: 9162.885947 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.495937 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 562.231351 s ] [ CPU TIME: 9163.300000 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.504120 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 562.406155 s ] [ CPU TIME: 9185.418668 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.504120 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 562.407184 s ] [ CPU TIME: 9185.551125 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.506042 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 562.497523 s ] [ CPU TIME: 9197.114073 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 : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3035.130438 s ] [ CPU TIME: 12586.811846 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3035.130605 s ] [ CPU TIME: 12586.811985 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900159770432
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3035.131684 s ] [ CPU TIME: 12586.812398 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.521538 GB ] [ VIRT MEM : 34.513996 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3038.897506 s ] [ CPU TIME: 12615.637882 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.524925 GB ] [ VIRT MEM : 34.513996 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3039.008573 s ] [ CPU TIME: 12622.920360 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.578860 s ] [ CPU TIME: 12792.310011 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.579569 s ] [ CPU TIME: 12792.310307 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.580278 s ] [ CPU TIME: 12792.310584 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.592247 s ] [ CPU TIME: 12792.310870 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.593058 s ] [ CPU TIME: 12792.311106 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.608256 s ] [ CPU TIME: 12792.311451 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.609121 s ] [ CPU TIME: 12792.311713 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.609938 s ] [ CPU TIME: 12792.311979 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.634471 s ] [ CPU TIME: 12795.331486 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.635462 s ] [ CPU TIME: 12795.460499 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3055.636269 s ] [ CPU TIME: 12795.563384 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.520721 GB ] [ VIRT MEM : 39.454414 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3056.434037 s ] [ CPU TIME: 12818.962469 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3057.242820 s ] [ CPU TIME: 12922.411679 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3057.243673 s ] [ CPU TIME: 12922.527961 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3057.337488 s ] [ CPU TIME: 12934.441851 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3057.337752 s ] [ CPU TIME: 12934.475545 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 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 133.5528692752123
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -193.5232476384 0.001358 0.419E-10
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1 -193.5232476385 0.001358 0.139E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 83.939411 GB ] [ VIRT MEM : 142.722431 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6872.647985 s ] [ CPU TIME: 18340.375708 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.564468 GB ] [ VIRT MEM : 39.594971 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6875.309909 s ] [ CPU TIME: 18343.033315 s ] <<<<< ..
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* Energy of state 1 -193.5232476385439
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* S^2 of state 1 0.1357998247958330E-02
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* Saved determinants 83886080
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 26.431797 GB ] [ VIRT MEM : 36.468987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7527.926319 s ] [ CPU TIME: 21745.224538 s ] <<<<< ..
|
|
|
|
* Number of generators 83885711
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.826164 GB ] [ VIRT MEM : 39.803448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7530.964174 s ] [ CPU TIME: 21764.912746 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.455853 GB ] [ VIRT MEM : 40.428940 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7531.782202 s ] [ CPU TIME: 21869.535020 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.455853 GB ] [ VIRT MEM : 40.428940 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7531.805018 s ] [ CPU TIME: 21872.335495 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.458000 GB ] [ VIRT MEM : 40.434860 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7583.857713 s ] [ CPU TIME: 22452.595103 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885711
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 41.721733 GB ] [ VIRT MEM : 51.686352 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7589.752173 s ] [ CPU TIME: 22484.183000 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -193.5232476385439
|
|
|
|
.. >>>>> [ RES MEM : 49.542576 GB ] [ VIRT MEM : 59.503586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7640.482852 s ] [ CPU TIME: 27208.881002 s ] <<<<< ..
|
|
|
|
* Number of generators 83885711
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.542576 GB ] [ VIRT MEM : 59.503586 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7642.258735 s ] [ CPU TIME: 27210.656660 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885711
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 87425747
|
|
* Number of fragmented tasks 122364
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 50.75175220135600
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 95
|
|
Active MOs:
|
|
6 7 8 9 10 11
|
|
12 13 14 15 16 17
|
|
18 19 20 21 22 23
|
|
24 25 26 27 28 29
|
|
30 31 32 33 34 35
|
|
36 37 38 39 40 41
|
|
42 43 44 45 46 47
|
|
48 49 50 51 52 53
|
|
54 55 56 57 58 59
|
|
60 61 62 63 64 65
|
|
66 67 68 69 70 71
|
|
72 73 74 75 76 77
|
|
78 79 80 81 82 83
|
|
84 85 86 87 88 89
|
|
90 91 92 93 94 95
|
|
96 97 98 99 100
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 79.435574 GB ] [ VIRT MEM : 108.564781 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7882.881766 s ] [ CPU TIME: 31554.731311 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 143.144146 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8051.697783 s ] [ CPU TIME: 47160.429880 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 143.149929 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8051.706448 s ] [ CPU TIME: 47161.532219 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 143.154839 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8051.713753 s ] [ CPU TIME: 47162.460000 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 143.156727 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8051.718324 s ] [ CPU TIME: 47163.043413 s ] <<<<< ..
|
|
|
|
3 -193.539159 0.158E-02 0.120888 0.125E-01 0.002211 0.214E-03 6092.7216
|
|
4 -193.540438 0.176E-02 0.131410 0.143E-01 0.002370 0.226E-03 7228.9097
|
|
5 -193.539938 0.143E-02 0.127535 0.116E-01 0.002304 0.185E-03 8163.7762
|
|
6 -193.539586 0.121E-02 0.125252 0.961E-02 0.002253 0.158E-03 9061.5648
|
|
7 -193.539338 0.105E-02 0.123413 0.828E-02 0.002220 0.137E-03 9566.0735
|
|
8 -193.539476 0.913E-03 0.124960 0.730E-02 0.002231 0.118E-03 10341.6740
|
|
9 -193.539444 0.802E-03 0.125037 0.641E-02 0.002219 0.105E-03 11106.6726
|
|
10 -193.539778 0.793E-03 0.128388 0.667E-02 0.002254 0.997E-04 11211.8704
|
|
11 -193.539879 0.723E-03 0.128596 0.602E-02 0.002276 0.927E-04 11312.4226
|
|
12 -193.539704 0.682E-03 0.127125 0.568E-02 0.002254 0.874E-04 11633.2676
|
|
13 -193.539683 0.626E-03 0.126754 0.523E-02 0.002254 0.802E-04 11724.6341
|
|
14 -193.540046 0.686E-03 0.129485 0.558E-02 0.002302 0.886E-04 12189.4985
|
|
15 -193.539870 0.662E-03 0.128137 0.536E-02 0.002277 0.860E-04 12461.4843
|
|
16 -193.539855 0.619E-03 0.128333 0.502E-02 0.002269 0.808E-04 12531.0816
|
|
17 -193.539865 0.581E-03 0.128859 0.474E-02 0.002267 0.758E-04 12612.6542
|
|
18 -193.539885 0.548E-03 0.128931 0.447E-02 0.002271 0.716E-04 12853.5233
|
|
19 -193.540018 0.535E-03 0.130097 0.439E-02 0.002285 0.693E-04 13243.8519
|
|
20 -193.539876 0.528E-03 0.128759 0.438E-02 0.002270 0.675E-04 13707.2154
|
|
21 -193.539834 0.503E-03 0.128165 0.420E-02 0.002269 0.642E-04 13801.9201
|
|
22 -193.539754 0.486E-03 0.127809 0.402E-02 0.002255 0.627E-04 13920.9286
|
|
23 -193.539749 0.464E-03 0.127563 0.385E-02 0.002258 0.599E-04 14072.4460
|
|
24 -193.539769 0.445E-03 0.127704 0.368E-02 0.002260 0.574E-04 14185.8714
|
|
25 -193.539797 0.427E-03 0.127753 0.353E-02 0.002266 0.553E-04 14294.7469
|
|
26 -193.539844 0.413E-03 0.128186 0.342E-02 0.002270 0.533E-04 14381.7508
|
|
27 -193.539780 0.403E-03 0.127679 0.333E-02 0.002262 0.519E-04 14924.4074
|
|
28 -193.539883 0.402E-03 0.128448 0.330E-02 0.002276 0.520E-04 15022.5718
|
|
29 -193.539924 0.390E-03 0.128747 0.320E-02 0.002281 0.504E-04 15339.9162
|
|
30 -193.539929 0.376E-03 0.128802 0.309E-02 0.002281 0.486E-04 15706.6046
|
|
31 -193.539918 0.364E-03 0.128943 0.299E-02 0.002277 0.472E-04 15728.3686
|
|
32 -193.539992 0.360E-03 0.129454 0.294E-02 0.002289 0.470E-04 16009.4763
|
|
33 -193.539880 0.367E-03 0.128458 0.302E-02 0.002276 0.474E-04 16164.0507
|
|
34 -193.539873 0.356E-03 0.128341 0.293E-02 0.002276 0.461E-04 16393.8692
|
|
35 -193.539813 0.351E-03 0.127730 0.291E-02 0.002270 0.451E-04 16481.3862
|
|
36 -193.539807 0.341E-03 0.127466 0.284E-02 0.002273 0.439E-04 16604.6859
|
|
37 -193.539757 0.336E-03 0.126912 0.282E-02 0.002269 0.429E-04 16705.2143
|
|
38 -193.539735 0.327E-03 0.126612 0.276E-02 0.002268 0.418E-04 16838.4785
|
|
39 -193.539635 0.334E-03 0.125845 0.280E-02 0.002254 0.429E-04 16888.5770
|
|
40 -193.539569 0.332E-03 0.125263 0.279E-02 0.002246 0.426E-04 16981.7283
|
|
41 -193.539593 0.325E-03 0.125537 0.274E-02 0.002248 0.416E-04 17129.2713
|
|
42 -193.539681 0.329E-03 0.126308 0.278E-02 0.002257 0.417E-04 17281.1305
|
|
43 -193.539687 0.322E-03 0.126318 0.271E-02 0.002259 0.407E-04 17469.0073
|
|
44 -193.539653 0.316E-03 0.126035 0.267E-02 0.002254 0.401E-04 17575.9030
|
|
45 -193.539586 0.316E-03 0.125461 0.267E-02 0.002246 0.400E-04 17652.4664
|
|
46 -193.539616 0.311E-03 0.125801 0.263E-02 0.002248 0.392E-04 17870.8211
|
|
47 -193.539605 0.304E-03 0.125703 0.258E-02 0.002246 0.384E-04 17976.5450
|
|
48 -193.539586 0.299E-03 0.125522 0.253E-02 0.002244 0.376E-04 18029.6078
|
|
50 -193.539681 0.332E-03 0.126312 0.275E-02 0.002256 0.425E-04 18106.0247
|
|
51 -193.539654 0.326E-03 0.126115 0.270E-02 0.002253 0.419E-04 18233.0148
|
|
52 -193.539653 0.320E-03 0.126124 0.265E-02 0.002252 0.410E-04 18281.3261
|
|
53 -193.539748 0.328E-03 0.126697 0.266E-02 0.002268 0.433E-04 18373.4551
|
|
54 -193.539772 0.323E-03 0.127029 0.263E-02 0.002269 0.425E-04 18398.3238
|
|
55 -193.539758 0.317E-03 0.126854 0.259E-02 0.002268 0.417E-04 18475.2724
|
|
58 -193.539857 0.307E-03 0.127786 0.252E-02 0.002278 0.400E-04 18624.7602
|
|
60 -193.539940 0.308E-03 0.128524 0.254E-02 0.002288 0.400E-04 18678.2206
|
|
61 -193.540000 0.309E-03 0.129066 0.256E-02 0.002295 0.399E-04 18701.2312
|
|
62 -193.540061 0.310E-03 0.129560 0.257E-02 0.002302 0.400E-04 18754.0873
|
|
63 -193.540063 0.305E-03 0.129625 0.253E-02 0.002302 0.394E-04 18839.4794
|
|
65 -193.540045 0.297E-03 0.129396 0.246E-02 0.002300 0.382E-04 18914.6411
|
|
67 -193.539992 0.291E-03 0.128967 0.241E-02 0.002294 0.374E-04 19006.9929
|
|
68 -193.540045 0.291E-03 0.129385 0.241E-02 0.002300 0.375E-04 19042.5831
|
|
69 -193.540120 0.297E-03 0.129962 0.245E-02 0.002310 0.383E-04 19112.8157
|
|
71 -193.540121 0.291E-03 0.130042 0.242E-02 0.002310 0.373E-04 19201.4013
|
|
73 -193.540160 0.284E-03 0.130385 0.236E-02 0.002314 0.364E-04 19270.0994
|
|
74 -193.540129 0.282E-03 0.130106 0.235E-02 0.002310 0.361E-04 19379.6434
|
|
75 -193.540180 0.283E-03 0.130551 0.236E-02 0.002316 0.361E-04 19399.5797
|
|
76 -193.540187 0.279E-03 0.130633 0.233E-02 0.002317 0.356E-04 19412.9740
|
|
77 -193.540247 0.282E-03 0.131124 0.235E-02 0.002325 0.360E-04 19525.2191
|
|
78 -193.540261 0.279E-03 0.131226 0.232E-02 0.002327 0.356E-04 19554.0655
|
|
79 -193.540250 0.276E-03 0.131123 0.230E-02 0.002325 0.351E-04 19621.7400
|
|
80 -193.540228 0.273E-03 0.130908 0.228E-02 0.002323 0.347E-04 19711.1949
|
|
81 -193.540213 0.270E-03 0.130796 0.225E-02 0.002321 0.344E-04 19758.7485
|
|
82 -193.540195 0.267E-03 0.130688 0.223E-02 0.002318 0.341E-04 19760.4061
|
|
83 -193.540208 0.264E-03 0.130825 0.221E-02 0.002320 0.337E-04 19813.9876
|
|
84 -193.540209 0.261E-03 0.130791 0.218E-02 0.002320 0.333E-04 19879.0734
|
|
85 -193.540248 0.261E-03 0.131106 0.218E-02 0.002325 0.332E-04 19903.0883
|
|
86 -193.540296 0.262E-03 0.131525 0.219E-02 0.002331 0.333E-04 19973.3026
|
|
87 -193.540337 0.263E-03 0.131944 0.221E-02 0.002335 0.332E-04 20074.1919
|
|
88 -193.540311 0.261E-03 0.131688 0.220E-02 0.002332 0.329E-04 20088.6435
|
|
89 -193.540289 0.259E-03 0.131517 0.218E-02 0.002329 0.327E-04 20137.3171
|
|
90 -193.540286 0.256E-03 0.131460 0.216E-02 0.002330 0.324E-04 20166.3398
|
|
91 -193.540327 0.257E-03 0.131885 0.218E-02 0.002334 0.323E-04 20252.7428
|
|
93 -193.540405 0.258E-03 0.132477 0.217E-02 0.002345 0.326E-04 20366.7517
|
|
95 -193.540429 0.255E-03 0.132741 0.215E-02 0.002347 0.323E-04 20424.5543
|
|
96 -193.540398 0.254E-03 0.132413 0.215E-02 0.002344 0.321E-04 20512.7562
|
|
98 -193.540394 0.249E-03 0.132442 0.211E-02 0.002343 0.314E-04 20613.8756
|
|
101 -193.540349 0.246E-03 0.132090 0.208E-02 0.002337 0.310E-04 20671.3666
|
|
103 -193.540367 0.243E-03 0.132282 0.207E-02 0.002339 0.306E-04 20757.5017
|
|
104 -193.540410 0.245E-03 0.132606 0.207E-02 0.002344 0.308E-04 20849.9751
|
|
105 -193.540430 0.243E-03 0.132773 0.206E-02 0.002347 0.306E-04 20892.1305
|
|
107 -193.540427 0.239E-03 0.132760 0.202E-02 0.002346 0.300E-04 20964.6706
|
|
109 -193.540425 0.234E-03 0.132710 0.198E-02 0.002346 0.295E-04 21023.6860
|
|
110 -193.540389 0.235E-03 0.132422 0.199E-02 0.002341 0.296E-04 21072.4593
|
|
111 -193.540430 0.236E-03 0.132740 0.199E-02 0.002347 0.298E-04 21129.1556
|
|
112 -193.540430 0.234E-03 0.132700 0.198E-02 0.002347 0.295E-04 21168.9228
|
|
113 -193.540416 0.233E-03 0.132616 0.196E-02 0.002345 0.294E-04 21212.1041
|
|
114 -193.540451 0.233E-03 0.132910 0.197E-02 0.002349 0.294E-04 21282.6820
|
|
115 -193.540464 0.232E-03 0.133063 0.195E-02 0.002350 0.292E-04 21315.5778
|
|
118 -193.540436 0.231E-03 0.132772 0.195E-02 0.002348 0.290E-04 21372.5380
|
|
119 -193.540416 0.230E-03 0.132647 0.194E-02 0.002344 0.289E-04 21427.8725
|
|
120 -193.540413 0.228E-03 0.132651 0.192E-02 0.002344 0.287E-04 21516.4095
|
|
121 -193.540410 0.226E-03 0.132598 0.191E-02 0.002344 0.285E-04 21518.0601
|
|
122 -193.540426 0.225E-03 0.132735 0.190E-02 0.002346 0.283E-04 21562.8684
|
|
123 -193.540415 0.223E-03 0.132594 0.189E-02 0.002345 0.281E-04 21641.1336
|
|
124 -193.540447 0.224E-03 0.132860 0.189E-02 0.002349 0.281E-04 21725.7706
|
|
125 -193.540456 0.222E-03 0.132905 0.187E-02 0.002350 0.279E-04 21801.3880
|
|
126 -193.540438 0.221E-03 0.132767 0.186E-02 0.002348 0.278E-04 21873.3735
|
|
128 -193.540431 0.219E-03 0.132652 0.185E-02 0.002348 0.275E-04 21919.3555
|
|
129 -193.540447 0.218E-03 0.132817 0.184E-02 0.002350 0.273E-04 22015.8717
|
|
132 -193.540406 0.222E-03 0.132468 0.187E-02 0.002345 0.279E-04 22073.4211
|
|
134 -193.540400 0.220E-03 0.132390 0.185E-02 0.002344 0.275E-04 22123.1691
|
|
135 -193.540389 0.218E-03 0.132301 0.184E-02 0.002343 0.274E-04 22180.6374
|
|
136 -193.540394 0.217E-03 0.132365 0.183E-02 0.002343 0.272E-04 22221.5950
|
|
137 -193.540435 0.219E-03 0.132695 0.185E-02 0.002348 0.275E-04 22265.7964
|
|
138 -193.540429 0.217E-03 0.132627 0.183E-02 0.002347 0.273E-04 22322.9455
|
|
139 -193.540402 0.217E-03 0.132382 0.184E-02 0.002344 0.272E-04 22396.1541
|
|
141 -193.540390 0.215E-03 0.132272 0.182E-02 0.002343 0.269E-04 22421.4794
|
|
142 -193.540379 0.214E-03 0.132195 0.181E-02 0.002342 0.268E-04 22497.9210
|
|
143 -193.540387 0.212E-03 0.132246 0.179E-02 0.002343 0.266E-04 22563.9445
|
|
144 -193.540386 0.211E-03 0.132216 0.178E-02 0.002343 0.264E-04 22599.0618
|
|
145 -193.540378 0.210E-03 0.132134 0.177E-02 0.002342 0.263E-04 22620.6366
|
|
146 -193.540369 0.208E-03 0.132063 0.176E-02 0.002341 0.261E-04 22676.3291
|
|
147 -193.540339 0.209E-03 0.131798 0.177E-02 0.002337 0.261E-04 22768.2076
|
|
148 -193.540335 0.207E-03 0.131754 0.176E-02 0.002337 0.259E-04 22769.8537
|
|
149 -193.540301 0.209E-03 0.131462 0.177E-02 0.002333 0.261E-04 22831.8193
|
|
150 -193.540281 0.208E-03 0.131327 0.176E-02 0.002330 0.261E-04 22863.8223
|
|
151 -193.540270 0.207E-03 0.131255 0.175E-02 0.002328 0.260E-04 22910.9079
|
|
152 -193.540241 0.208E-03 0.131000 0.176E-02 0.002325 0.260E-04 22972.5310
|
|
153 -193.540261 0.207E-03 0.131159 0.175E-02 0.002327 0.259E-04 23029.4912
|
|
154 -193.540242 0.207E-03 0.130995 0.175E-02 0.002325 0.259E-04 23055.5073
|
|
155 -193.540249 0.206E-03 0.131016 0.174E-02 0.002327 0.257E-04 23164.0839
|
|
156 -193.540296 0.210E-03 0.131388 0.177E-02 0.002333 0.263E-04 23197.6064
|
|
157 -193.540276 0.209E-03 0.131229 0.176E-02 0.002330 0.262E-04 23234.7127
|
|
158 -193.540279 0.208E-03 0.131220 0.175E-02 0.002331 0.260E-04 23271.1359
|
|
159 -193.540279 0.207E-03 0.131219 0.174E-02 0.002331 0.259E-04 23323.2786
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|
|
711 -193.540284 0.949E-04 0.131159 0.805E-03 0.002334 0.119E-04 36607.2761
|
|
716 -193.540301 0.950E-04 0.131304 0.807E-03 0.002336 0.119E-04 36676.8524
|
|
717 -193.540309 0.952E-04 0.131373 0.809E-03 0.002337 0.119E-04 36695.7693
|
|
718 -193.540306 0.951E-04 0.131349 0.808E-03 0.002337 0.119E-04 36724.3580
|
|
719 -193.540301 0.951E-04 0.131309 0.808E-03 0.002336 0.119E-04 36730.7231
|
|
721 -193.540305 0.949E-04 0.131357 0.807E-03 0.002336 0.119E-04 36777.0762
|
|
722 -193.540307 0.948E-04 0.131375 0.806E-03 0.002336 0.119E-04 36793.3587
|
|
725 -193.540306 0.945E-04 0.131371 0.803E-03 0.002336 0.118E-04 36819.1430
|
|
726 -193.540305 0.943E-04 0.131359 0.802E-03 0.002336 0.118E-04 36856.1879
|
|
728 -193.540303 0.942E-04 0.131330 0.800E-03 0.002336 0.118E-04 36862.0480
|
|
730 -193.540307 0.943E-04 0.131355 0.802E-03 0.002337 0.118E-04 36871.8533
|
|
732 -193.540307 0.941E-04 0.131363 0.800E-03 0.002337 0.118E-04 36882.6405
|
|
733 -193.540299 0.943E-04 0.131294 0.802E-03 0.002336 0.118E-04 36918.7020
|
|
735 -193.540305 0.941E-04 0.131347 0.800E-03 0.002336 0.118E-04 36919.8430
|
|
737 -193.540300 0.940E-04 0.131307 0.799E-03 0.002336 0.118E-04 36963.1028
|
|
741 -193.540307 0.937E-04 0.131351 0.797E-03 0.002337 0.117E-04 37022.8738
|
|
742 -193.540305 0.936E-04 0.131336 0.796E-03 0.002337 0.117E-04 37038.9395
|
|
743 -193.540305 0.935E-04 0.131346 0.795E-03 0.002337 0.117E-04 37062.8454
|
|
744 -193.540311 0.936E-04 0.131393 0.795E-03 0.002337 0.117E-04 37079.7479
|
|
746 -193.540313 0.934E-04 0.131410 0.793E-03 0.002337 0.117E-04 37135.1208
|
|
747 -193.540306 0.934E-04 0.131359 0.794E-03 0.002337 0.117E-04 37142.4958
|
|
748 -193.540307 0.933E-04 0.131359 0.793E-03 0.002337 0.117E-04 37168.0592
|
|
750 -193.540308 0.931E-04 0.131371 0.791E-03 0.002337 0.116E-04 37204.7626
|
|
751 -193.540307 0.929E-04 0.131363 0.790E-03 0.002337 0.116E-04 37217.5813
|
|
752 -193.540306 0.928E-04 0.131359 0.789E-03 0.002337 0.116E-04 37224.2083
|
|
753 -193.540307 0.927E-04 0.131368 0.788E-03 0.002337 0.116E-04 37233.5894
|
|
755 -193.540304 0.926E-04 0.131351 0.787E-03 0.002336 0.116E-04 37248.2074
|
|
756 -193.540301 0.925E-04 0.131326 0.786E-03 0.002336 0.116E-04 37293.9495
|
|
760 -193.540298 0.922E-04 0.131299 0.784E-03 0.002336 0.115E-04 37316.1536
|
|
762 -193.540299 0.920E-04 0.131305 0.782E-03 0.002336 0.115E-04 37367.5178
|
|
764 -193.540296 0.919E-04 0.131275 0.782E-03 0.002335 0.115E-04 37383.9882
|
|
765 -193.540291 0.920E-04 0.131224 0.782E-03 0.002335 0.115E-04 37415.4082
|
|
767 -193.540294 0.918E-04 0.131255 0.781E-03 0.002335 0.115E-04 37426.5022
|
|
769 -193.540293 0.916E-04 0.131243 0.780E-03 0.002335 0.115E-04 37463.3067
|
|
770 -193.540290 0.916E-04 0.131218 0.779E-03 0.002335 0.114E-04 37492.9951
|
|
772 -193.540291 0.913E-04 0.131222 0.777E-03 0.002335 0.114E-04 37516.9027
|
|
774 -193.540286 0.912E-04 0.131168 0.776E-03 0.002335 0.114E-04 37556.8348
|
|
775 -193.540286 0.910E-04 0.131164 0.775E-03 0.002335 0.114E-04 37578.9310
|
|
777 -193.540288 0.908E-04 0.131171 0.773E-03 0.002335 0.114E-04 37597.9101
|
|
779 -193.540291 0.906E-04 0.131196 0.771E-03 0.002335 0.113E-04 37629.1645
|
|
781 -193.540287 0.906E-04 0.131155 0.771E-03 0.002335 0.113E-04 37664.7748
|
|
786 -193.540287 0.903E-04 0.131135 0.769E-03 0.002335 0.113E-04 37723.0127
|
|
789 -193.540292 0.901E-04 0.131174 0.767E-03 0.002336 0.113E-04 37769.7914
|
|
793 -193.540291 0.899E-04 0.131154 0.765E-03 0.002336 0.112E-04 37808.1017
|
|
794 -193.540289 0.898E-04 0.131145 0.764E-03 0.002335 0.112E-04 37843.3948
|
|
796 -193.540288 0.896E-04 0.131140 0.763E-03 0.002335 0.112E-04 37862.1100
|
|
797 -193.540289 0.895E-04 0.131145 0.762E-03 0.002336 0.112E-04 37905.8741
|
|
798 -193.540289 0.894E-04 0.131140 0.761E-03 0.002336 0.112E-04 37909.7117
|
|
799 -193.540286 0.893E-04 0.131118 0.760E-03 0.002335 0.112E-04 37934.1576
|
|
800 -193.540288 0.892E-04 0.131130 0.760E-03 0.002336 0.112E-04 37943.2353
|
|
801 -193.540289 0.891E-04 0.131132 0.759E-03 0.002336 0.111E-04 37988.4046
|
|
804 -193.540291 0.891E-04 0.131150 0.758E-03 0.002336 0.111E-04 38040.8325
|
|
807 -193.540297 0.890E-04 0.131207 0.757E-03 0.002337 0.111E-04 38056.3032
|
|
808 -193.540295 0.889E-04 0.131185 0.757E-03 0.002337 0.111E-04 38071.7604
|
|
810 -193.540292 0.887E-04 0.131170 0.755E-03 0.002336 0.111E-04 38113.8173
|
|
815 -193.540287 0.886E-04 0.131144 0.754E-03 0.002335 0.111E-04 38158.0759
|
|
817 -193.540293 0.885E-04 0.131207 0.753E-03 0.002336 0.111E-04 38184.0619
|
|
819 -193.540294 0.884E-04 0.131204 0.752E-03 0.002336 0.111E-04 38214.0148
|
|
821 -193.540294 0.882E-04 0.131202 0.751E-03 0.002336 0.110E-04 38248.3525
|
|
822 -193.540296 0.881E-04 0.131213 0.750E-03 0.002336 0.110E-04 38268.2390
|
|
824 -193.540298 0.880E-04 0.131224 0.748E-03 0.002337 0.110E-04 38272.5363
|
|
825 -193.540300 0.879E-04 0.131246 0.748E-03 0.002337 0.110E-04 38290.3242
|
|
827 -193.540295 0.877E-04 0.131209 0.746E-03 0.002336 0.110E-04 38323.2654
|
|
828 -193.540295 0.876E-04 0.131207 0.745E-03 0.002336 0.110E-04 38334.7892
|
|
831 -193.540296 0.875E-04 0.131216 0.744E-03 0.002336 0.109E-04 38363.7903
|
|
832 -193.540294 0.874E-04 0.131196 0.744E-03 0.002336 0.109E-04 38410.6256
|
|
833 -193.540293 0.873E-04 0.131194 0.743E-03 0.002336 0.109E-04 38420.6143
|
|
836 -193.540290 0.871E-04 0.131159 0.741E-03 0.002336 0.109E-04 38467.8386
|
|
840 -193.540289 0.868E-04 0.131136 0.738E-03 0.002336 0.109E-04 38507.3595
|
|
841 -193.540294 0.868E-04 0.131174 0.738E-03 0.002337 0.109E-04 38511.6924
|
|
843 -193.540303 0.869E-04 0.131247 0.738E-03 0.002338 0.109E-04 38535.6596
|
|
844 -193.540305 0.868E-04 0.131258 0.738E-03 0.002338 0.109E-04 38554.4142
|
|
847 -193.540302 0.866E-04 0.131240 0.736E-03 0.002338 0.108E-04 38595.6149
|
|
849 -193.540307 0.864E-04 0.131289 0.735E-03 0.002338 0.108E-04 38616.1493
|
|
850 -193.540307 0.863E-04 0.131291 0.734E-03 0.002338 0.108E-04 38649.9500
|
|
852 -193.540308 0.861E-04 0.131308 0.732E-03 0.002338 0.108E-04 38666.2771
|
|
854 -193.540309 0.860E-04 0.131316 0.731E-03 0.002338 0.108E-04 38684.5916
|
|
857 -193.540310 0.857E-04 0.131319 0.729E-03 0.002338 0.107E-04 38712.8313
|
|
859 -193.540312 0.855E-04 0.131331 0.727E-03 0.002339 0.107E-04 38783.4202
|
|
864 -193.540312 0.852E-04 0.131333 0.724E-03 0.002339 0.107E-04 38798.9502
|
|
865 -193.540311 0.851E-04 0.131331 0.723E-03 0.002338 0.107E-04 38979.9671
|
|
883 -193.540298 0.850E-04 0.131220 0.723E-03 0.002337 0.106E-04 38981.1056
|
|
889 -193.540317 0.851E-04 0.131387 0.724E-03 0.002339 0.106E-04 38990.6655
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.339166245193191E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.807533 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47031.107561 s ] [ CPU TIME: 4924704.233418 s ] <<<<< ..
|
|
|
|
* Number of generators 83885711
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.807545 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47033.177585 s ] [ CPU TIME: 4924706.303197 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885711
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9767340584423050
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -193.52324764
|
|
# PT2 -0.01706952 0.00008512
|
|
# rPT2 -0.01702968 0.00008492
|
|
#
|
|
# E+PT2 -193.54031716 0.00008512
|
|
# E+rPT2 -193.54027732 0.00008492
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.357998247958330E-003
|
|
E = -193.523247638544
|
|
Variance = 0.131387329565767 +/- 7.236802228694889E-004
|
|
PT norm = 4.836492784232384E-002 +/- 1.100483735023622E-004
|
|
PT2 = -1.706951647081147E-002 +/- 8.511778867253699E-005
|
|
rPT2 = -1.702968121534613E-002 +/- 8.491914866640599E-005
|
|
E+PT2 = -193.540317155015 +/- 8.511778867253699E-005
|
|
E+rPT2 = -193.540277319759 +/- 8.491914866640599E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.932671 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47067.213799 s ] [ CPU TIME: 4928241.018517 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 156.890015977043
|
|
Ven = -763.030467806283
|
|
Vee = 219.162432597041
|
|
Vecp = 0.000000000000000E+000
|
|
T = 193.454771593655
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.932827 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47528.550002 s ] [ CPU TIME: 4987145.108056 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.932854 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47528.757812 s ] [ CPU TIME: 4987170.061973 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.932854 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47528.948587 s ] [ CPU TIME: 4987191.147320 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.932858 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47530.882496 s ] [ CPU TIME: 4987287.299755 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 5431212
|
|
* Number of unique beta determinants 5422885
|
|
* Saved determinants 167772160
|
|
|
|
.. >>>>> [ RES MEM : 78.427799 GB ] [ VIRT MEM : 88.371189 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 59793.211073 s ] [ CPU TIME: 5017427.937754 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 167772160
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 163.5081135816872
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -193.5232476385 0.001358 0.556E-03
|
|
1 -193.5268830737 0.001066 0.338E-04
|