862 lines
49 KiB
Plaintext
862 lines
49 KiB
Plaintext
Master : irene5285
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Slaves : irene5878,irene5868,irene5854,irene5877,irene5864,irene5872,irene5293,irene5287,irene5875
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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 imidazole_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 19:03:53
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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 : imidazole_opt
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Task server running : tcp://10.131.9.26:41279
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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: 0.000280 s ] [ CPU TIME: 0.039641 s ] <<<<< ..
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* mo_num 90
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MO map initialized: 8386560
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073351 s ] [ CPU TIME: 2.033885 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096409 s ] [ CPU TIME: 4.956857 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 : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104848 s ] [ CPU TIME: 6.028553 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113751 s ] [ CPU TIME: 7.159534 s ] <<<<< ..
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AO map initialized : 10399080
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.170405 s ] [ CPU TIME: 14.352709 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171476 s ] [ CPU TIME: 14.489010 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 15.076307 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177260 s ] [ CPU TIME: 15.200220 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.182310 s ] [ CPU TIME: 15.792830 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189158 s ] [ CPU TIME: 16.614711 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193997 s ] [ CPU TIME: 17.233554 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200468 s ] [ CPU TIME: 18.049507 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.310955 s ] [ CPU TIME: 27.295221 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.313819 s ] [ CPU TIME: 27.663344 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.318979 s ] [ CPU TIME: 28.319284 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327636 s ] [ CPU TIME: 29.419215 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.338950 s ] [ CPU TIME: 30.856950 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 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0026 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 67.8052654266357 MB
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Number of AO integrals : 5517294
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cpu time : 260.984467000000 s
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wall time : 2.26663994789124 s ( x 115.141563283047 )
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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 : 0.113121 GB ] [ VIRT MEM : 8.935883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.382612 s ] [ CPU TIME: 268.450306 s ] <<<<< ..
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Read mo_coef
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Buffers : 25.31765 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.461467 s ] [ CPU TIME: 276.370360 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.462239 s ] [ CPU TIME: 276.471654 s ] <<<<< ..
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22.10526 % in 2.97776889801025 s 159.964630126953 MB
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Molecular integrals provided:
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Size of MO map 159.964630126953 MB
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Number of MO integrals: 8385765
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cpu time : 320.616425000000 s
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wall time : 3.57103395462036 s ( x 89.7825193135373 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.954313 s ] [ CPU TIME: 589.150969 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.956057 s ] [ CPU TIME: 589.372937 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 : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.982427 s ] [ CPU TIME: 592.722809 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.983359 s ] [ CPU TIME: 592.842094 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 : 5.846836 GB ] [ VIRT MEM : 14.711498 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 292.245593 s ] [ CPU TIME: 4187.807055 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 : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.287394 s ] [ CPU TIME: 5003.581162 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.288170 s ] [ CPU TIME: 5003.581440 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.288904 s ] [ CPU TIME: 5003.581688 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2792444
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* Number of unique beta determinants 2793153
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 478.616812 s ] [ CPU TIME: 9530.303225 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 478.618009 s ] [ CPU TIME: 9530.413069 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 478.624049 s ] [ CPU TIME: 9530.951343 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 478.774352 s ] [ CPU TIME: 9550.010716 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 478.775216 s ] [ CPU TIME: 9550.123436 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.431767 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 478.837418 s ] [ CPU TIME: 9558.084229 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 : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4040.251744 s ] [ CPU TIME: 14380.039965 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4040.251912 s ] [ CPU TIME: 14380.040101 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043495712126
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4040.271179 s ] [ CPU TIME: 14380.040505 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.437737 GB ] [ VIRT MEM : 34.731236 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4044.671696 s ] [ CPU TIME: 14408.836960 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.439575 GB ] [ VIRT MEM : 34.731369 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4044.820521 s ] [ CPU TIME: 14420.562675 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.701215 s ] [ CPU TIME: 14591.937011 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.719171 s ] [ CPU TIME: 14591.937371 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.757721 s ] [ CPU TIME: 14591.937762 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.773359 s ] [ CPU TIME: 14591.938161 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.812784 s ] [ CPU TIME: 14591.938523 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.884998 s ] [ CPU TIME: 14591.939133 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.917924 s ] [ CPU TIME: 14591.939619 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.955308 s ] [ CPU TIME: 14591.940142 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.988462 s ] [ CPU TIME: 14596.121581 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4061.998459 s ] [ CPU TIME: 14597.394904 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4062.019292 s ] [ CPU TIME: 14600.041113 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.420288 GB ] [ VIRT MEM : 39.662304 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4062.681877 s ] [ CPU TIME: 14618.883821 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4063.495582 s ] [ CPU TIME: 14722.955697 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4063.504943 s ] [ CPU TIME: 14724.149487 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4063.538578 s ] [ CPU TIME: 14728.421619 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4063.538833 s ] [ CPU TIME: 14728.455882 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) 132.1612193956971
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -225.5851082684 0.001609 0.680E-03
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1 -225.5899471487 0.001301 0.277E-04
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2 -225.5900418794 0.001311 0.350E-05
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3 -225.5900556389 0.001319 0.921E-06
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4 -225.5900600588 0.001320 0.256E-06
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5 -225.5900612408 0.001318 0.684E-07
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6 -225.5900615469 0.001318 0.201E-07
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7 -225.5900616412 0.001319 0.622E-08
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8 -225.5900616705 0.001319 0.185E-08
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9 -225.5900616794 0.001319 0.594E-09
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10 -225.5900616821 0.001319 0.178E-09
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11 -225.5900616829 0.001319 0.513E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 121.397232 GB ] [ VIRT MEM : 145.448780 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46663.515789 s ] [ CPU TIME: 86741.854953 s ] <<<<< ..
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|
|
|
|
.. >>>>> [ RES MEM : 29.522324 GB ] [ VIRT MEM : 42.321320 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46671.952765 s ] [ CPU TIME: 86750.250237 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -225.5900616829096
|
|
* S^2 of state 1 0.1319125638915543E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 26.392075 GB ] [ VIRT MEM : 39.196030 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47249.882303 s ] [ CPU TIME: 90787.724471 s ] <<<<< ..
|
|
|
|
* Number of generators 83885678
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.787716 GB ] [ VIRT MEM : 42.539280 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47252.898096 s ] [ CPU TIME: 90790.728820 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47253.712278 s ] [ CPU TIME: 90894.877008 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47253.733358 s ] [ CPU TIME: 90897.521547 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.429356 GB ] [ VIRT MEM : 43.173340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47304.604465 s ] [ CPU TIME: 91446.069753 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885678
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 41.696327 GB ] [ VIRT MEM : 54.424831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47310.554226 s ] [ CPU TIME: 91479.262357 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -225.5900616829096
|
|
|
|
.. >>>>> [ RES MEM : 49.512589 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47385.730744 s ] [ CPU TIME: 98428.227500 s ] <<<<< ..
|
|
|
|
* Number of generators 83885678
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.512623 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47387.854721 s ] [ CPU TIME: 98430.351008 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885678
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 84325495
|
|
* Number of fragmented tasks 10229
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 41.23303234227001
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 85
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 74.527748 GB ] [ VIRT MEM : 106.553261 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47625.073929 s ] [ CPU TIME: 103998.552826 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 91.501995 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47634.747323 s ] [ CPU TIME: 105173.422098 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 91.522137 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47634.755419 s ] [ CPU TIME: 105174.460075 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 91.529942 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47634.758509 s ] [ CPU TIME: 105174.859341 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 91.536236 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47634.761121 s ] [ CPU TIME: 105175.193480 s ] <<<<< ..
|
|
|
|
3 -225.603456 0.167E-02 0.114384 0.163E-01 0.001661 0.171E-03 6355.5080
|
|
4 -225.603942 0.124E-02 0.117212 0.113E-01 0.001737 0.142E-03 7539.6909
|
|
5 -225.604611 0.118E-02 0.121329 0.965E-02 0.001838 0.152E-03 8514.2702
|
|
6 -225.605263 0.117E-02 0.127617 0.102E-01 0.001908 0.143E-03 9505.8741
|
|
7 -225.605395 0.992E-03 0.129408 0.876E-02 0.001915 0.120E-03 10047.1127
|
|
8 -225.606348 0.131E-02 0.138705 0.122E-01 0.002017 0.148E-03 10911.3614
|
|
9 -225.606832 0.125E-02 0.142684 0.115E-01 0.002077 0.144E-03 11738.2609
|
|
10 -225.606344 0.122E-02 0.137890 0.114E-01 0.002025 0.139E-03 12095.6190
|
|
11 -225.606571 0.113E-02 0.139505 0.104E-01 0.002057 0.130E-03 12145.5746
|
|
12 -225.606392 0.104E-02 0.137543 0.968E-02 0.002041 0.119E-03 12597.4993
|
|
13 -225.606545 0.970E-03 0.138840 0.898E-02 0.002058 0.111E-03 12726.8551
|
|
14 -225.606862 0.953E-03 0.141859 0.886E-02 0.002093 0.109E-03 13248.0878
|
|
15 -225.606785 0.889E-03 0.141256 0.826E-02 0.002083 0.101E-03 13418.2632
|
|
16 -225.606599 0.852E-03 0.139645 0.789E-02 0.002061 0.973E-04 13429.7898
|
|
17 -225.606417 0.821E-03 0.137906 0.761E-02 0.002041 0.935E-04 13611.8749
|
|
18 -225.606374 0.774E-03 0.137423 0.718E-02 0.002038 0.882E-04 13887.2857
|
|
19 -225.606471 0.738E-03 0.138416 0.686E-02 0.002049 0.840E-04 14196.8398
|
|
20 -225.606402 0.703E-03 0.137744 0.654E-02 0.002041 0.800E-04 14829.6940
|
|
22 -225.606327 0.648E-03 0.136749 0.606E-02 0.002036 0.732E-04 15049.0359
|
|
23 -225.606308 0.619E-03 0.136329 0.580E-02 0.002038 0.700E-04 15166.0246
|
|
24 -225.606171 0.608E-03 0.135214 0.566E-02 0.002021 0.692E-04 15401.7181
|
|
25 -225.606228 0.586E-03 0.135590 0.544E-02 0.002029 0.668E-04 15569.5451
|
|
26 -225.606326 0.571E-03 0.136273 0.528E-02 0.002042 0.656E-04 15729.1318
|
|
27 -225.606375 0.552E-03 0.137009 0.513E-02 0.002044 0.631E-04 16151.3244
|
|
28 -225.606303 0.537E-03 0.136336 0.499E-02 0.002035 0.614E-04 16490.0947
|
|
29 -225.606295 0.518E-03 0.136251 0.481E-02 0.002035 0.592E-04 16812.0146
|
|
30 -225.606247 0.502E-03 0.135824 0.467E-02 0.002029 0.575E-04 17156.8446
|
|
31 -225.606214 0.487E-03 0.135400 0.454E-02 0.002027 0.556E-04 17277.1532
|
|
32 -225.606238 0.472E-03 0.135659 0.440E-02 0.002029 0.539E-04 17571.1412
|
|
33 -225.606214 0.458E-03 0.135186 0.429E-02 0.002029 0.522E-04 17666.7030
|
|
34 -225.606222 0.444E-03 0.135421 0.416E-02 0.002028 0.507E-04 18008.5258
|
|
35 -225.606194 0.432E-03 0.135153 0.405E-02 0.002026 0.492E-04 18078.7353
|
|
36 -225.606161 0.421E-03 0.134919 0.395E-02 0.002021 0.480E-04 18300.3671
|
|
37 -225.606148 0.410E-03 0.134881 0.384E-02 0.002018 0.468E-04 18454.5959
|
|
38 -225.606226 0.406E-03 0.135580 0.380E-02 0.002027 0.464E-04 18567.5033
|
|
39 -225.606276 0.399E-03 0.136006 0.373E-02 0.002033 0.455E-04 18730.9352
|
|
40 -225.606356 0.397E-03 0.136889 0.374E-02 0.002040 0.449E-04 18850.9432
|
|
41 -225.606356 0.387E-03 0.136748 0.365E-02 0.002042 0.438E-04 19046.1628
|
|
42 -225.606295 0.383E-03 0.136294 0.359E-02 0.002033 0.436E-04 19216.9305
|
|
43 -225.606375 0.382E-03 0.136845 0.355E-02 0.002044 0.441E-04 19296.0549
|
|
44 -225.606457 0.383E-03 0.137680 0.357E-02 0.002053 0.438E-04 19440.2184
|
|
45 -225.606412 0.377E-03 0.137200 0.352E-02 0.002049 0.430E-04 19514.2409
|
|
46 -225.606435 0.369E-03 0.137273 0.344E-02 0.002054 0.423E-04 19603.6415
|
|
47 -225.606516 0.370E-03 0.138076 0.347E-02 0.002062 0.422E-04 19662.2025
|
|
48 -225.606522 0.362E-03 0.138209 0.339E-02 0.002061 0.413E-04 19823.8076
|
|
49 -225.606463 0.360E-03 0.137590 0.338E-02 0.002055 0.408E-04 19965.3272
|
|
50 -225.606472 0.353E-03 0.137639 0.332E-02 0.002056 0.400E-04 20022.1257
|
|
51 -225.606462 0.346E-03 0.137667 0.325E-02 0.002054 0.393E-04 20225.3279
|
|
52 -225.606515 0.343E-03 0.138172 0.323E-02 0.002059 0.390E-04 20319.9419
|
|
53 -225.606522 0.337E-03 0.138372 0.317E-02 0.002059 0.382E-04 20377.8650
|
|
54 -225.606515 0.330E-03 0.138278 0.311E-02 0.002058 0.375E-04 20517.6610
|
|
55 -225.606617 0.340E-03 0.139199 0.319E-02 0.002070 0.386E-04 20599.2719
|
|
56 -225.606649 0.335E-03 0.139663 0.316E-02 0.002071 0.379E-04 20651.3770
|
|
57 -225.606690 0.332E-03 0.140113 0.314E-02 0.002075 0.374E-04 20675.5716
|
|
58 -225.606723 0.328E-03 0.140369 0.309E-02 0.002079 0.370E-04 20743.7054
|
|
60 -225.606711 0.323E-03 0.140296 0.304E-02 0.002077 0.366E-04 20880.3563
|
|
61 -225.606695 0.318E-03 0.140132 0.300E-02 0.002076 0.360E-04 20983.1445
|
|
62 -225.606696 0.313E-03 0.140204 0.295E-02 0.002075 0.355E-04 21129.9885
|
|
63 -225.606702 0.308E-03 0.140202 0.290E-02 0.002076 0.349E-04 21235.6268
|
|
65 -225.606804 0.307E-03 0.141090 0.288E-02 0.002089 0.350E-04 21292.7922
|
|
67 -225.606829 0.301E-03 0.141332 0.283E-02 0.002091 0.341E-04 21389.4498
|
|
68 -225.606838 0.297E-03 0.141370 0.279E-02 0.002093 0.337E-04 21481.7515
|
|
69 -225.606831 0.292E-03 0.141370 0.275E-02 0.002091 0.332E-04 21599.8970
|
|
71 -225.606824 0.290E-03 0.141297 0.272E-02 0.002090 0.331E-04 21740.2865
|
|
72 -225.606780 0.290E-03 0.140910 0.271E-02 0.002085 0.330E-04 21802.9921
|
|
73 -225.606809 0.287E-03 0.141123 0.268E-02 0.002089 0.328E-04 21827.5598
|
|
74 -225.606761 0.287E-03 0.140720 0.268E-02 0.002083 0.329E-04 21958.1569
|
|
75 -225.606797 0.286E-03 0.141046 0.266E-02 0.002087 0.327E-04 21996.4994
|
|
76 -225.606824 0.283E-03 0.141286 0.264E-02 0.002091 0.324E-04 22076.1913
|
|
77 -225.606824 0.279E-03 0.141279 0.260E-02 0.002091 0.320E-04 22189.0478
|
|
78 -225.606772 0.281E-03 0.140854 0.260E-02 0.002084 0.323E-04 22321.7550
|
|
79 -225.606781 0.277E-03 0.140961 0.257E-02 0.002085 0.319E-04 22389.3112
|
|
80 -225.606772 0.274E-03 0.140901 0.254E-02 0.002083 0.315E-04 22493.4179
|
|
81 -225.606733 0.273E-03 0.140529 0.254E-02 0.002079 0.314E-04 22537.5566
|
|
83 -225.606815 0.273E-03 0.141198 0.253E-02 0.002089 0.316E-04 22679.3972
|
|
84 -225.606828 0.270E-03 0.141416 0.251E-02 0.002090 0.312E-04 22785.4399
|
|
85 -225.606773 0.273E-03 0.140906 0.253E-02 0.002084 0.315E-04 22876.7856
|
|
86 -225.606782 0.270E-03 0.141000 0.250E-02 0.002084 0.311E-04 22895.5276
|
|
87 -225.606770 0.267E-03 0.140831 0.248E-02 0.002084 0.307E-04 23049.6625
|
|
89 -225.606813 0.267E-03 0.141166 0.249E-02 0.002089 0.306E-04 23148.1005
|
|
90 -225.606833 0.264E-03 0.141309 0.246E-02 0.002092 0.304E-04 23188.9170
|
|
91 -225.606849 0.262E-03 0.141525 0.245E-02 0.002093 0.300E-04 23255.3744
|
|
92 -225.606820 0.261E-03 0.141206 0.244E-02 0.002091 0.299E-04 23397.4523
|
|
93 -225.606834 0.258E-03 0.141394 0.242E-02 0.002092 0.296E-04 23503.0285
|
|
95 -225.606825 0.253E-03 0.141238 0.237E-02 0.002091 0.290E-04 23562.9146
|
|
96 -225.606844 0.252E-03 0.141322 0.235E-02 0.002095 0.289E-04 23633.7659
|
|
97 -225.606797 0.254E-03 0.140880 0.237E-02 0.002090 0.291E-04 23756.9897
|
|
100 -225.606763 0.248E-03 0.140532 0.231E-02 0.002086 0.285E-04 23898.5180
|
|
101 -225.606767 0.245E-03 0.140539 0.229E-02 0.002087 0.282E-04 23945.2749
|
|
103 -225.606727 0.244E-03 0.140122 0.227E-02 0.002083 0.280E-04 24011.9994
|
|
104 -225.606722 0.241E-03 0.140101 0.225E-02 0.002082 0.278E-04 24239.6671
|
|
105 -225.606680 0.243E-03 0.139727 0.226E-02 0.002077 0.279E-04 24325.2524
|
|
107 -225.606686 0.242E-03 0.139842 0.225E-02 0.002077 0.279E-04 24387.4489
|
|
110 -225.606634 0.237E-03 0.139283 0.221E-02 0.002072 0.273E-04 24502.9049
|
|
111 -225.606651 0.236E-03 0.139493 0.220E-02 0.002073 0.271E-04 24611.4756
|
|
112 -225.606650 0.234E-03 0.139477 0.218E-02 0.002073 0.269E-04 24685.2690
|
|
113 -225.606672 0.233E-03 0.139742 0.218E-02 0.002075 0.267E-04 24766.7625
|
|
114 -225.606688 0.231E-03 0.139894 0.217E-02 0.002077 0.265E-04 24876.4467
|
|
115 -225.606742 0.236E-03 0.140468 0.222E-02 0.002082 0.267E-04 24980.2745
|
|
117 -225.606734 0.232E-03 0.140351 0.219E-02 0.002081 0.263E-04 24988.1340
|
|
118 -225.606777 0.234E-03 0.140865 0.223E-02 0.002085 0.263E-04 25043.8596
|
|
120 -225.606785 0.230E-03 0.140929 0.219E-02 0.002086 0.259E-04 25193.6987
|
|
122 -225.606809 0.232E-03 0.141126 0.222E-02 0.002088 0.260E-04 25301.7140
|
|
123 -225.606801 0.230E-03 0.141021 0.220E-02 0.002088 0.258E-04 25400.8095
|
|
124 -225.606792 0.229E-03 0.140989 0.218E-02 0.002086 0.257E-04 25542.9298
|
|
125 -225.606767 0.228E-03 0.140767 0.218E-02 0.002083 0.256E-04 25663.9235
|
|
126 -225.606753 0.227E-03 0.140594 0.217E-02 0.002082 0.254E-04 25755.5787
|
|
128 -225.606735 0.224E-03 0.140424 0.214E-02 0.002080 0.251E-04 25920.1234
|
|
131 -225.606707 0.222E-03 0.140203 0.212E-02 0.002076 0.250E-04 26034.8377
|
|
132 -225.606751 0.225E-03 0.140592 0.214E-02 0.002082 0.254E-04 26043.2274
|
|
134 -225.606778 0.222E-03 0.140800 0.211E-02 0.002085 0.251E-04 26117.1713
|
|
135 -225.606759 0.222E-03 0.140695 0.210E-02 0.002082 0.251E-04 26180.9858
|
|
136 -225.606751 0.220E-03 0.140625 0.208E-02 0.002081 0.249E-04 26270.9940
|
|
137 -225.606758 0.219E-03 0.140735 0.207E-02 0.002081 0.247E-04 26389.7160
|
|
138 -225.606759 0.217E-03 0.140770 0.206E-02 0.002081 0.246E-04 26477.3016
|
|
139 -225.606752 0.216E-03 0.140701 0.204E-02 0.002080 0.244E-04 26528.6181
|
|
141 -225.606747 0.213E-03 0.140562 0.202E-02 0.002081 0.241E-04 26582.1028
|
|
142 -225.606766 0.212E-03 0.140700 0.201E-02 0.002083 0.241E-04 26634.4517
|
|
143 -225.606782 0.211E-03 0.140870 0.200E-02 0.002085 0.239E-04 26739.2565
|
|
144 -225.606782 0.210E-03 0.140894 0.199E-02 0.002085 0.238E-04 26834.0376
|
|
145 -225.606787 0.208E-03 0.140943 0.198E-02 0.002085 0.236E-04 26875.8715
|
|
146 -225.606782 0.207E-03 0.140937 0.196E-02 0.002084 0.235E-04 26944.3925
|
|
147 -225.606786 0.206E-03 0.140966 0.195E-02 0.002085 0.233E-04 27060.1737
|
|
148 -225.606800 0.205E-03 0.141125 0.194E-02 0.002086 0.232E-04 27087.0970
|
|
149 -225.606785 0.204E-03 0.140998 0.193E-02 0.002084 0.231E-04 27190.8536
|
|
151 -225.606726 0.206E-03 0.140499 0.194E-02 0.002077 0.234E-04 27301.7008
|
|
152 -225.606722 0.204E-03 0.140471 0.193E-02 0.002077 0.232E-04 27412.1647
|
|
153 -225.606763 0.207E-03 0.140854 0.196E-02 0.002081 0.236E-04 27443.5663
|
|
154 -225.606747 0.206E-03 0.140691 0.195E-02 0.002080 0.235E-04 27575.4632
|
|
155 -225.606756 0.205E-03 0.140819 0.194E-02 0.002080 0.233E-04 27765.2773
|
|
156 -225.606731 0.206E-03 0.140571 0.194E-02 0.002078 0.233E-04 27798.9618
|
|
158 -225.606725 0.203E-03 0.140580 0.192E-02 0.002076 0.231E-04 27931.5382
|
|
159 -225.606734 0.202E-03 0.140742 0.192E-02 0.002076 0.229E-04 28016.9867
|
|
160 -225.606723 0.201E-03 0.140596 0.191E-02 0.002076 0.228E-04 28034.8784
|
|
162 -225.606704 0.200E-03 0.140408 0.190E-02 0.002074 0.226E-04 28161.7126
|
|
164 -225.606731 0.202E-03 0.140598 0.190E-02 0.002077 0.229E-04 28269.3955
|
|
165 -225.606730 0.200E-03 0.140577 0.189E-02 0.002077 0.228E-04 28366.0862
|
|
167 -225.606730 0.199E-03 0.140548 0.187E-02 0.002078 0.227E-04 28386.3817
|
|
168 -225.606716 0.198E-03 0.140444 0.187E-02 0.002076 0.226E-04 28513.7247
|
|
170 -225.606686 0.197E-03 0.140101 0.186E-02 0.002073 0.224E-04 28660.1577
|
|
171 -225.606678 0.196E-03 0.140041 0.185E-02 0.002072 0.223E-04 28738.8387
|
|
172 -225.606673 0.195E-03 0.139952 0.184E-02 0.002072 0.222E-04 28890.6220
|
|
174 -225.606668 0.193E-03 0.139856 0.182E-02 0.002073 0.220E-04 28989.9421
|
|
175 -225.606642 0.194E-03 0.139587 0.183E-02 0.002070 0.220E-04 29087.5898
|
|
177 -225.606641 0.191E-03 0.139571 0.181E-02 0.002070 0.218E-04 29213.4581
|
|
179 -225.606626 0.191E-03 0.139467 0.181E-02 0.002068 0.218E-04 29263.2687
|
|
181 -225.606645 0.190E-03 0.139614 0.179E-02 0.002070 0.216E-04 29348.7576
|
|
182 -225.606619 0.190E-03 0.139369 0.180E-02 0.002067 0.217E-04 29444.6234
|
|
184 -225.606636 0.189E-03 0.139567 0.178E-02 0.002068 0.215E-04 29509.0847
|
|
185 -225.606628 0.188E-03 0.139480 0.178E-02 0.002067 0.214E-04 29515.9702
|
|
186 -225.606641 0.187E-03 0.139585 0.177E-02 0.002069 0.213E-04 29566.9953
|
|
187 -225.606645 0.186E-03 0.139585 0.176E-02 0.002070 0.212E-04 29638.6594
|
|
188 -225.606649 0.186E-03 0.139642 0.175E-02 0.002070 0.211E-04 29689.4397
|
|
190 -225.606653 0.184E-03 0.139680 0.173E-02 0.002071 0.209E-04 29794.0385
|
|
191 -225.606652 0.183E-03 0.139629 0.172E-02 0.002071 0.208E-04 29862.8519
|
|
192 -225.606651 0.182E-03 0.139614 0.171E-02 0.002071 0.207E-04 29919.7573
|
|
193 -225.606664 0.181E-03 0.139715 0.171E-02 0.002073 0.206E-04 30008.0899
|
|
194 -225.606660 0.180E-03 0.139680 0.170E-02 0.002072 0.205E-04 30121.8761
|
|
195 -225.606651 0.180E-03 0.139610 0.169E-02 0.002071 0.205E-04 30145.4590
|
|
197 -225.606649 0.178E-03 0.139579 0.168E-02 0.002071 0.203E-04 30269.4974
|
|
199 -225.606653 0.179E-03 0.139630 0.169E-02 0.002071 0.204E-04 30377.8233
|
|
201 -225.606659 0.178E-03 0.139672 0.167E-02 0.002072 0.202E-04 30389.4883
|
|
203 -225.606653 0.176E-03 0.139616 0.166E-02 0.002071 0.200E-04 30497.8942
|
|
205 -225.606631 0.175E-03 0.139426 0.165E-02 0.002069 0.199E-04 30586.9370
|
|
207 -225.606635 0.173E-03 0.139406 0.163E-02 0.002070 0.198E-04 30625.2537
|
|
209 -225.606661 0.173E-03 0.139654 0.163E-02 0.002073 0.197E-04 30711.8091
|
|
210 -225.606637 0.174E-03 0.139409 0.164E-02 0.002070 0.197E-04 30751.0412
|
|
213 -225.606618 0.172E-03 0.139256 0.162E-02 0.002068 0.196E-04 30832.7630
|
|
214 -225.606607 0.171E-03 0.139175 0.161E-02 0.002067 0.195E-04 30854.5970
|
|
215 -225.606629 0.172E-03 0.139342 0.162E-02 0.002070 0.196E-04 30936.1271
|
|
216 -225.606629 0.171E-03 0.139349 0.161E-02 0.002069 0.195E-04 30979.0319
|
|
217 -225.606632 0.170E-03 0.139401 0.160E-02 0.002069 0.195E-04 31073.4824
|
|
218 -225.606625 0.170E-03 0.139336 0.160E-02 0.002069 0.194E-04 31130.0887
|
|
219 -225.606631 0.169E-03 0.139430 0.159E-02 0.002069 0.193E-04 31187.9782
|
|
220 -225.606625 0.168E-03 0.139360 0.159E-02 0.002068 0.192E-04 31205.7610
|
|
221 -225.606636 0.168E-03 0.139493 0.158E-02 0.002069 0.192E-04 31323.3394
|
|
223 -225.606626 0.167E-03 0.139417 0.157E-02 0.002068 0.190E-04 31355.6755
|
|
226 -225.606604 0.165E-03 0.139223 0.155E-02 0.002065 0.188E-04 31462.4783
|
|
227 -225.606644 0.169E-03 0.139605 0.159E-02 0.002070 0.193E-04 31502.3627
|
|
228 -225.606647 0.168E-03 0.139622 0.159E-02 0.002070 0.192E-04 31556.5825
|
|
229 -225.606637 0.168E-03 0.139519 0.158E-02 0.002069 0.192E-04 31685.1069
|
|
230 -225.606633 0.167E-03 0.139486 0.158E-02 0.002069 0.191E-04 31701.2806
|
|
231 -225.606625 0.167E-03 0.139419 0.157E-02 0.002068 0.190E-04 31766.6394
|
|
232 -225.606618 0.166E-03 0.139395 0.156E-02 0.002066 0.190E-04 31877.0163
|
|
234 -225.606645 0.166E-03 0.139670 0.156E-02 0.002069 0.190E-04 31907.9000
|
|
235 -225.606652 0.165E-03 0.139739 0.156E-02 0.002070 0.189E-04 31966.5445
|
|
237 -225.606633 0.165E-03 0.139553 0.155E-02 0.002068 0.188E-04 32033.2118
|
|
239 -225.606656 0.164E-03 0.139756 0.155E-02 0.002071 0.187E-04 32051.5828
|
|
241 -225.606663 0.165E-03 0.139820 0.155E-02 0.002072 0.188E-04 32114.6565
|
|
242 -225.606648 0.165E-03 0.139669 0.155E-02 0.002070 0.188E-04 32176.5237
|
|
244 -225.606654 0.164E-03 0.139745 0.154E-02 0.002070 0.187E-04 32261.1210
|
|
247 -225.606651 0.163E-03 0.139723 0.154E-02 0.002070 0.185E-04 32313.9644
|
|
248 -225.606660 0.162E-03 0.139786 0.153E-02 0.002071 0.185E-04 32400.1654
|
|
250 -225.606668 0.162E-03 0.139846 0.152E-02 0.002073 0.185E-04 32460.1933
|
|
251 -225.606665 0.161E-03 0.139842 0.152E-02 0.002072 0.184E-04 32533.0564
|
|
253 -225.606684 0.161E-03 0.140024 0.151E-02 0.002074 0.184E-04 32621.8985
|
|
254 -225.606670 0.161E-03 0.139944 0.151E-02 0.002072 0.184E-04 32684.9408
|
|
256 -225.606664 0.160E-03 0.139868 0.150E-02 0.002072 0.183E-04 32760.8239
|
|
257 -225.606667 0.159E-03 0.139887 0.149E-02 0.002072 0.182E-04 32809.1218
|
|
258 -225.606685 0.159E-03 0.140051 0.150E-02 0.002074 0.182E-04 32886.6672
|
|
260 -225.606688 0.159E-03 0.140064 0.149E-02 0.002074 0.182E-04 32995.8397
|
|
262 -225.606672 0.158E-03 0.139935 0.148E-02 0.002072 0.181E-04 33031.2098
|
|
263 -225.606682 0.158E-03 0.139992 0.148E-02 0.002074 0.182E-04 33116.4847
|
|
264 -225.606675 0.158E-03 0.139915 0.148E-02 0.002073 0.181E-04 33161.8772
|
|
266 -225.606689 0.157E-03 0.140051 0.147E-02 0.002075 0.180E-04 33245.6245
|
|
267 -225.606684 0.156E-03 0.140015 0.146E-02 0.002074 0.179E-04 33319.6653
|
|
268 -225.606692 0.156E-03 0.140113 0.146E-02 0.002075 0.179E-04 33364.3296
|
|
269 -225.606675 0.156E-03 0.139978 0.146E-02 0.002073 0.179E-04 33381.1259
|
|
270 -225.606665 0.156E-03 0.139908 0.146E-02 0.002071 0.179E-04 33457.8192
|
|
271 -225.606659 0.155E-03 0.139870 0.145E-02 0.002070 0.179E-04 33492.8563
|
|
272 -225.606655 0.155E-03 0.139815 0.145E-02 0.002070 0.178E-04 33499.5443
|
|
274 -225.606647 0.154E-03 0.139739 0.144E-02 0.002069 0.177E-04 33593.2262
|
|
276 -225.606644 0.153E-03 0.139728 0.143E-02 0.002069 0.176E-04 33666.1473
|
|
277 -225.606641 0.152E-03 0.139713 0.142E-02 0.002068 0.175E-04 33740.7243
|
|
279 -225.606639 0.151E-03 0.139662 0.141E-02 0.002068 0.174E-04 33771.9462
|
|
280 -225.606658 0.152E-03 0.139835 0.142E-02 0.002071 0.175E-04 33822.1030
|
|
281 -225.606675 0.152E-03 0.140001 0.142E-02 0.002072 0.176E-04 33849.7189
|
|
284 -225.606682 0.151E-03 0.140057 0.142E-02 0.002073 0.174E-04 33950.6448
|
|
286 -225.606686 0.150E-03 0.140067 0.141E-02 0.002074 0.173E-04 34021.5746
|
|
288 -225.606682 0.150E-03 0.140043 0.140E-02 0.002073 0.172E-04 34126.8727
|
|
290 -225.606679 0.149E-03 0.140013 0.139E-02 0.002073 0.171E-04 34200.3191
|
|
293 -225.606691 0.149E-03 0.140129 0.139E-02 0.002074 0.172E-04 34309.9043
|
|
294 -225.606705 0.149E-03 0.140225 0.139E-02 0.002076 0.172E-04 34381.8216
|
|
296 -225.606710 0.148E-03 0.140308 0.138E-02 0.002076 0.171E-04 34440.7392
|
|
297 -225.606726 0.149E-03 0.140449 0.139E-02 0.002078 0.172E-04 34527.5737
|
|
298 -225.606722 0.148E-03 0.140433 0.138E-02 0.002078 0.171E-04 34544.7232
|
|
301 -225.606709 0.148E-03 0.140298 0.138E-02 0.002076 0.170E-04 34663.9227
|
|
303 -225.606705 0.147E-03 0.140269 0.137E-02 0.002076 0.169E-04 34725.7068
|
|
304 -225.606711 0.147E-03 0.140335 0.137E-02 0.002076 0.169E-04 34737.2897
|
|
305 -225.606714 0.146E-03 0.140408 0.137E-02 0.002076 0.168E-04 34792.5865
|
|
306 -225.606712 0.146E-03 0.140403 0.136E-02 0.002076 0.168E-04 34876.7941
|
|
307 -225.606704 0.145E-03 0.140331 0.136E-02 0.002075 0.168E-04 34906.0844
|
|
310 -225.606704 0.144E-03 0.140351 0.135E-02 0.002075 0.166E-04 35021.3672
|
|
311 -225.606713 0.144E-03 0.140404 0.134E-02 0.002076 0.166E-04 35102.2528
|
|
312 -225.606713 0.144E-03 0.140417 0.134E-02 0.002076 0.166E-04 35145.2642
|
|
313 -225.606702 0.144E-03 0.140325 0.134E-02 0.002075 0.166E-04 35179.1397
|
|
315 -225.606717 0.143E-03 0.140447 0.133E-02 0.002076 0.165E-04 35225.2951
|
|
316 -225.606712 0.143E-03 0.140410 0.133E-02 0.002076 0.165E-04 35255.8384
|
|
319 -225.606690 0.142E-03 0.140173 0.133E-02 0.002074 0.164E-04 35374.4223
|
|
320 -225.606698 0.142E-03 0.140292 0.133E-02 0.002074 0.164E-04 35433.7331
|
|
322 -225.606694 0.141E-03 0.140223 0.132E-02 0.002074 0.163E-04 35496.9340
|
|
324 -225.606703 0.141E-03 0.140296 0.132E-02 0.002075 0.162E-04 35530.5875
|
|
325 -225.606692 0.141E-03 0.140191 0.132E-02 0.002074 0.162E-04 35592.9221
|
|
326 -225.606696 0.140E-03 0.140231 0.131E-02 0.002074 0.162E-04 35616.2958
|
|
329 -225.606699 0.139E-03 0.140239 0.130E-02 0.002075 0.160E-04 35729.2511
|
|
331 -225.606697 0.139E-03 0.140234 0.130E-02 0.002075 0.159E-04 35818.1953
|
|
333 -225.606674 0.139E-03 0.139997 0.130E-02 0.002072 0.160E-04 35856.8061
|
|
335 -225.606671 0.138E-03 0.139983 0.129E-02 0.002072 0.159E-04 35883.2252
|
|
338 -225.606703 0.138E-03 0.140291 0.130E-02 0.002075 0.159E-04 35923.8506
|
|
339 -225.606704 0.138E-03 0.140311 0.129E-02 0.002075 0.158E-04 35948.4534
|
|
340 -225.606713 0.138E-03 0.140396 0.129E-02 0.002076 0.158E-04 35952.3905
|
|
341 -225.606715 0.137E-03 0.140383 0.129E-02 0.002077 0.158E-04 36016.1766
|
|
344 -225.606693 0.137E-03 0.140161 0.128E-02 0.002074 0.157E-04 36092.4504
|
|
346 -225.606691 0.136E-03 0.140162 0.128E-02 0.002074 0.157E-04 36140.6449
|
|
347 -225.606697 0.136E-03 0.140225 0.128E-02 0.002075 0.156E-04 36172.1101
|
|
348 -225.606699 0.136E-03 0.140245 0.127E-02 0.002075 0.156E-04 36209.2002
|
|
349 -225.606707 0.136E-03 0.140298 0.127E-02 0.002076 0.156E-04 36270.9022
|
|
350 -225.606709 0.135E-03 0.140322 0.127E-02 0.002076 0.155E-04 36297.0952
|
|
352 -225.606698 0.135E-03 0.140250 0.126E-02 0.002074 0.155E-04 36393.3648
|
|
356 -225.606715 0.135E-03 0.140426 0.127E-02 0.002076 0.155E-04 36444.9601
|
|
357 -225.606709 0.135E-03 0.140360 0.126E-02 0.002076 0.154E-04 36497.4659
|
|
358 -225.606722 0.135E-03 0.140477 0.127E-02 0.002077 0.155E-04 36523.9527
|
|
359 -225.606725 0.135E-03 0.140513 0.126E-02 0.002077 0.154E-04 36555.2695
|
|
360 -225.606731 0.134E-03 0.140562 0.126E-02 0.002078 0.154E-04 36628.9686
|
|
361 -225.606730 0.134E-03 0.140565 0.126E-02 0.002078 0.154E-04 36651.6424
|
|
363 -225.606724 0.133E-03 0.140493 0.125E-02 0.002077 0.153E-04 36765.8668
|
|
364 -225.606727 0.133E-03 0.140510 0.125E-02 0.002078 0.152E-04 36798.1775
|
|
367 -225.606737 0.132E-03 0.140617 0.124E-02 0.002079 0.152E-04 36853.9618
|
|
369 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36877.9310
|
|
370 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36905.3086
|
|
371 -225.606749 0.132E-03 0.140712 0.123E-02 0.002080 0.151E-04 36991.7357
|
|
372 -225.606748 0.131E-03 0.140705 0.123E-02 0.002080 0.151E-04 37007.2191
|
|
374 -225.606757 0.131E-03 0.140804 0.123E-02 0.002081 0.150E-04 37144.8224
|
|
375 -225.606759 0.131E-03 0.140808 0.122E-02 0.002081 0.150E-04 37325.0850
|
|
384 -225.606754 0.129E-03 0.140836 0.120E-02 0.002080 0.148E-04 37331.0611
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.079883945848777E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.554043 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85093.129609 s ] [ CPU TIME: 4844423.583215 s ] <<<<< ..
|
|
|
|
* Number of generators 83885678
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.554054 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85095.473512 s ] [ CPU TIME: 4844425.926595 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885678
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9784052769164886
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -225.59006168
|
|
# PT2 -0.01669200 0.00012859
|
|
# rPT2 -0.01665736 0.00012832
|
|
#
|
|
# E+PT2 -225.60675368 0.00012859
|
|
# E+rPT2 -225.60671904 0.00012832
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.319125638915543E-003
|
|
E = -225.590061682910
|
|
Variance = 0.140836318925677 +/- 1.204996090435784E-003
|
|
PT norm = 4.560574465841751E-002 +/- 1.618734870090365E-004
|
|
PT2 = -1.669200120146599E-002 +/- 1.285857732196974E-004
|
|
rPT2 = -1.665735583448556E-002 +/- 1.283188848311878E-004
|
|
E+PT2 = -225.606753684111 +/- 1.285857732196974E-004
|
|
E+rPT2 = -225.606719038744 +/- 1.283188848311878E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.696308 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85133.498490 s ] [ CPU TIME: 4848460.542998 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 = 163.504349571213
|
|
Ven = -853.131568526670
|
|
Vee = 238.572225471079
|
|
Vecp = 0.000000000000000E+000
|
|
T = 225.464931801469
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.696404 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85553.763908 s ] [ CPU TIME: 4902250.434822 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 85553.795940 s ] [ CPU TIME: 4902254.500450 s ] <<<<< ..
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 85553.843385 s ] [ CPU TIME: 4902260.517964 s ] <<<<< ..
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Wall time: 23:46:03
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