1553 lines
109 KiB
Plaintext
1553 lines
109 KiB
Plaintext
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Master : irene4171
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Slaves : irene5885,irene5156,irene5141,irene5340,irene5337,irene4223,irene5142,irene5335,irene5879
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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 pyrimidine_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: 24/06/2021 22:40:21
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyrimidine_opt
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Task server running : tcp://10.131.0.210:41279
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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: 0.000296 s ] [ CPU TIME: 0.043677 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018829 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048611 s ] [ CPU TIME: 0.285642 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057659 s ] [ CPU TIME: 1.433530 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 : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119749 s ] [ CPU TIME: 9.319188 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137755 s ] [ CPU TIME: 11.606602 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.236701 s ] [ CPU TIME: 24.168347 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.237561 s ] [ CPU TIME: 24.278007 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.243601 s ] [ CPU TIME: 25.023368 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.244413 s ] [ CPU TIME: 25.125516 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019398 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.250266 s ] [ CPU TIME: 25.810252 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254526 s ] [ CPU TIME: 26.296830 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.255696 s ] [ CPU TIME: 26.446331 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327185 s ] [ CPU TIME: 35.517737 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.400690 s ] [ CPU TIME: 41.046787 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.403274 s ] [ CPU TIME: 41.378692 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.407734 s ] [ CPU TIME: 41.947743 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022404 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.414689 s ] [ CPU TIME: 42.831806 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022427 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.418227 s ] [ CPU TIME: 43.279931 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 1.278060
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C 6.000000 0.000000 0.000000 -1.378035
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C 6.000000 0.000000 1.181508 -0.650197
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C 6.000000 0.000000 -1.181508 -0.650197
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N 7.000000 0.000000 1.197074 0.685918
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N 7.000000 0.000000 -1.197074 0.685918
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H 1.000000 0.000000 0.000000 2.358968
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H 1.000000 0.000000 0.000000 -2.456022
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H 1.000000 0.000000 2.143958 -1.144884
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H 1.000000 0.000000 -2.143958 -1.144884
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0780 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.389907836914 MB
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Number of AO integrals : 9723683
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cpu time : 387.296869000000 s
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wall time : 3.36079311370850 s ( x 115.239723451062 )
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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 : 0.160908 GB ] [ VIRT MEM : 8.990723 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.500014 s ] [ CPU TIME: 398.944016 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.087124 GB ] [ VIRT MEM : 12.306950 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.646177 s ] [ CPU TIME: 414.581788 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.087124 GB ] [ VIRT MEM : 12.306950 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.646917 s ] [ CPU TIME: 414.679670 s ] <<<<< ..
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5.454545 % in 3.57634997367859 s 284.369350433350 MB
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Molecular integrals provided:
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Size of MO map 284.369827270508 MB
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Number of MO integrals: 14907897
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cpu time : 439.031648000000 s
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wall time : 4.53860092163086 s ( x 96.7328160331493 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.052260 s ] [ CPU TIME: 839.839913 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.081174 s ] [ CPU TIME: 843.516174 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.126160 s ] [ CPU TIME: 849.230646 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.126879 s ] [ CPU TIME: 849.322414 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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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 : 3.642963 GB ] [ VIRT MEM : 12.480419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 139.908386 s ] [ CPU TIME: 2409.674492 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 4.267620 GB ] [ VIRT MEM : 13.106403 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.852396 s ] [ CPU TIME: 2810.458972 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 4.267620 GB ] [ VIRT MEM : 13.106403 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.855904 s ] [ CPU TIME: 2810.459300 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.267620 GB ] [ VIRT MEM : 13.106403 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.856689 s ] [ CPU TIME: 2810.459583 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1881369
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* Number of unique beta determinants 1880602
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.575611 GB ] [ VIRT MEM : 23.868023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.335649 s ] [ CPU TIME: 5032.492087 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.575645 GB ] [ VIRT MEM : 23.868023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.336405 s ] [ CPU TIME: 5032.574072 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.575645 GB ] [ VIRT MEM : 23.868023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.338574 s ] [ CPU TIME: 5032.798208 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.585934 GB ] [ VIRT MEM : 23.923508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.521883 s ] [ CPU TIME: 5056.030526 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.585934 GB ] [ VIRT MEM : 23.923508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.525831 s ] [ CPU TIME: 5056.533921 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.587383 GB ] [ VIRT MEM : 23.923508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 221.630571 s ] [ CPU TIME: 5069.939807 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 : 11.311211 GB ] [ VIRT MEM : 21.195992 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1492.962098 s ] [ CPU TIME: 6821.977498 s ] <<<<< ..
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.. >>>>> [ RES MEM : 11.311211 GB ] [ VIRT MEM : 21.195992 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1492.962397 s ] [ CPU TIME: 6822.019600 s ] <<<<< ..
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* Nuclear repulsion energy 209.2515402204424
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.311214 GB ] [ VIRT MEM : 21.195992 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1492.963197 s ] [ CPU TIME: 6822.123273 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 13.656094 GB ] [ VIRT MEM : 23.542202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1494.790015 s ] [ CPU TIME: 6849.354442 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.657986 GB ] [ VIRT MEM : 23.542336 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1495.062408 s ] [ CPU TIME: 6876.708218 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1503.125107 s ] [ CPU TIME: 6980.379592 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1503.128435 s ] [ CPU TIME: 6980.379883 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1503.129236 s ] [ CPU TIME: 6980.380154 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1503.129901 s ] [ CPU TIME: 6980.380410 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 1503.130491 s ] [ CPU TIME: 6980.380662 s ] <<<<< ..
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||
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|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.142123 s ] [ CPU TIME: 6980.380990 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.142901 s ] [ CPU TIME: 6980.381243 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.150417 s ] [ CPU TIME: 6980.381503 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: csf_based ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.898563 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.160229 s ] [ CPU TIME: 6981.607703 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.898563 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.160999 s ] [ CPU TIME: 6981.711073 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.898563 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.161751 s ] [ CPU TIME: 6981.806604 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.148495 GB ] [ VIRT MEM : 25.992001 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1503.588266 s ] [ CPU TIME: 7006.533128 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1504.028087 s ] [ CPU TIME: 7062.767861 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1504.028774 s ] [ CPU TIME: 7062.860148 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1504.030091 s ] [ CPU TIME: 7063.028259 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1504.030406 s ] [ CPU TIME: 7063.066194 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 68.62532532960176
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -263.5656777938 0.002522 0.583E-10
|
||
|
|
1 -263.5656777940 0.002522 0.203E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.363400 GB ] [ VIRT MEM : 77.656399 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3433.344142 s ] [ CPU TIME: 10180.258244 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.175842 GB ] [ VIRT MEM : 26.091438 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3434.720445 s ] [ CPU TIME: 10181.634450 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -263.5656777940080
|
||
|
|
* S^2 of state 1 0.2521779531124427E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.605648 GB ] [ VIRT MEM : 24.527954 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3674.866841 s ] [ CPU TIME: 12238.495765 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.312782 GB ] [ VIRT MEM : 26.219856 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3676.249436 s ] [ CPU TIME: 12245.859612 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.629620 GB ] [ VIRT MEM : 26.532848 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3676.701250 s ] [ CPU TIME: 12303.640089 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.629620 GB ] [ VIRT MEM : 26.532848 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3676.702088 s ] [ CPU TIME: 12303.752600 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.614433 GB ] [ VIRT MEM : 26.503387 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3699.986559 s ] [ CPU TIME: 12629.781021 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942960
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.248756 GB ] [ VIRT MEM : 32.129879 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3702.611370 s ] [ CPU TIME: 12658.157350 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -263.5656777940080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.164925 GB ] [ VIRT MEM : 36.040863 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3733.283151 s ] [ CPU TIME: 15778.578525 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.164925 GB ] [ VIRT MEM : 36.040863 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3734.117382 s ] [ CPU TIME: 15779.412631 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942960
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 42693374
|
||
|
|
* Number of fragmented tasks 13765
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 62.58763508200646
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 98
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 59.897640 GB ] [ VIRT MEM : 79.164558 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3842.094240 s ] [ CPU TIME: 18484.924222 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 72.816296 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3847.263737 s ] [ CPU TIME: 19099.742674 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 72.819069 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3847.265231 s ] [ CPU TIME: 19099.936860 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 72.822090 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3847.266369 s ] [ CPU TIME: 19100.084884 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 72.824608 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3847.267357 s ] [ CPU TIME: 19100.212209 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -263.593398 0.336E-02 0.217181 0.308E-01 0.003723 0.378E-03 4406.6947
|
||
|
|
4 -263.593598 0.227E-02 0.220046 0.209E-01 0.003737 0.255E-03 5194.0122
|
||
|
|
5 -263.594478 0.195E-02 0.230863 0.196E-01 0.003808 0.207E-03 5870.2271
|
||
|
|
6 -263.595103 0.171E-02 0.237379 0.172E-01 0.003869 0.179E-03 6540.6956
|
||
|
|
7 -263.595236 0.144E-02 0.237770 0.144E-01 0.003893 0.152E-03 6990.7126
|
||
|
|
8 -263.595273 0.124E-02 0.237836 0.124E-01 0.003899 0.131E-03 7668.3980
|
||
|
|
9 -263.596013 0.133E-02 0.243768 0.125E-01 0.003995 0.152E-03 8360.3943
|
||
|
|
10 -263.596233 0.120E-02 0.245740 0.113E-01 0.004015 0.137E-03 8546.1988
|
||
|
|
11 -263.596384 0.110E-02 0.245968 0.102E-01 0.004046 0.127E-03 8678.5645
|
||
|
|
12 -263.596735 0.106E-02 0.248630 0.966E-02 0.004090 0.125E-03 9058.2642
|
||
|
|
13 -263.596697 0.975E-03 0.248368 0.887E-02 0.004086 0.115E-03 9170.2286
|
||
|
|
14 -263.597004 0.954E-03 0.250187 0.841E-02 0.004133 0.117E-03 9550.3501
|
||
|
|
15 -263.596920 0.891E-03 0.248984 0.791E-02 0.004128 0.109E-03 9859.0487
|
||
|
|
16 -263.597344 0.937E-03 0.253574 0.872E-02 0.004168 0.110E-03 9866.7260
|
||
|
|
17 -263.597313 0.880E-03 0.253258 0.819E-02 0.004165 0.103E-03 9989.6576
|
||
|
|
18 -263.597683 0.910E-03 0.256554 0.841E-02 0.004208 0.106E-03 10220.9004
|
||
|
|
19 -263.597512 0.876E-03 0.255085 0.807E-02 0.004185 0.103E-03 10712.2174
|
||
|
|
20 -263.597456 0.832E-03 0.254176 0.770E-02 0.004184 0.978E-04 11127.3533
|
||
|
|
21 -263.597656 0.816E-03 0.255714 0.748E-02 0.004210 0.965E-04 11206.2865
|
||
|
|
22 -263.597407 0.817E-03 0.253766 0.739E-02 0.004177 0.978E-04 11348.6971
|
||
|
|
23 -263.597648 0.817E-03 0.255431 0.726E-02 0.004213 0.100E-03 11490.9565
|
||
|
|
24 -263.597648 0.782E-03 0.255223 0.695E-02 0.004214 0.958E-04 11712.8265
|
||
|
|
25 -263.597615 0.750E-03 0.254694 0.668E-02 0.004214 0.919E-04 11826.7139
|
||
|
|
26 -263.597603 0.721E-03 0.254717 0.642E-02 0.004211 0.883E-04 11875.3230
|
||
|
|
27 -263.597861 0.740E-03 0.256573 0.645E-02 0.004246 0.922E-04 12353.9623
|
||
|
|
28 -263.597847 0.714E-03 0.256178 0.623E-02 0.004249 0.890E-04 12763.7129
|
||
|
|
29 -263.597712 0.702E-03 0.254936 0.615E-02 0.004233 0.873E-04 13025.4925
|
||
|
|
30 -263.597937 0.715E-03 0.256640 0.618E-02 0.004264 0.897E-04 13343.4256
|
||
|
|
31 -263.598140 0.721E-03 0.258746 0.634E-02 0.004283 0.889E-04 13457.3177
|
||
|
|
32 -263.598363 0.733E-03 0.261259 0.664E-02 0.004302 0.882E-04 13749.3602
|
||
|
|
33 -263.598379 0.711E-03 0.261417 0.643E-02 0.004304 0.857E-04 13859.1369
|
||
|
|
34 -263.598378 0.689E-03 0.261148 0.624E-02 0.004308 0.832E-04 14177.5528
|
||
|
|
35 -263.598278 0.677E-03 0.260081 0.616E-02 0.004298 0.812E-04 14255.9799
|
||
|
|
36 -263.598349 0.661E-03 0.261236 0.610E-02 0.004299 0.789E-04 14363.6227
|
||
|
|
37 -263.598347 0.643E-03 0.261460 0.593E-02 0.004295 0.768E-04 14470.7887
|
||
|
|
38 -263.598278 0.630E-03 0.260938 0.580E-02 0.004286 0.754E-04 14544.5652
|
||
|
|
39 -263.598221 0.616E-03 0.260317 0.568E-02 0.004280 0.736E-04 14692.6124
|
||
|
|
40 -263.598254 0.601E-03 0.260780 0.556E-02 0.004282 0.718E-04 14763.8858
|
||
|
|
41 -263.598285 0.587E-03 0.261241 0.544E-02 0.004283 0.700E-04 15015.9449
|
||
|
|
42 -263.598293 0.573E-03 0.261111 0.531E-02 0.004287 0.684E-04 15207.3885
|
||
|
|
43 -263.598484 0.591E-03 0.262587 0.539E-02 0.004312 0.714E-04 15469.7212
|
||
|
|
44 -263.598449 0.579E-03 0.262190 0.528E-02 0.004310 0.697E-04 15536.1039
|
||
|
|
45 -263.598542 0.573E-03 0.262780 0.520E-02 0.004325 0.695E-04 15626.5453
|
||
|
|
46 -263.598477 0.565E-03 0.262429 0.510E-02 0.004314 0.688E-04 15686.4017
|
||
|
|
47 -263.598533 0.555E-03 0.262932 0.501E-02 0.004320 0.676E-04 15929.1565
|
||
|
|
48 -263.598719 0.574E-03 0.264784 0.525E-02 0.004339 0.686E-04 15981.0638
|
||
|
|
49 -263.598779 0.566E-03 0.265075 0.515E-02 0.004349 0.680E-04 16079.4504
|
||
|
|
50 -263.598698 0.560E-03 0.264521 0.508E-02 0.004338 0.676E-04 16218.7324
|
||
|
|
51 -263.598542 0.572E-03 0.263105 0.519E-02 0.004319 0.686E-04 16299.1780
|
||
|
|
52 -263.598553 0.561E-03 0.263179 0.509E-02 0.004321 0.673E-04 16391.7457
|
||
|
|
53 -263.598579 0.550E-03 0.263208 0.499E-02 0.004326 0.662E-04 16477.4994
|
||
|
|
54 -263.598525 0.543E-03 0.262807 0.492E-02 0.004319 0.653E-04 16625.3639
|
||
|
|
55 -263.598537 0.533E-03 0.262813 0.483E-02 0.004321 0.642E-04 16666.9595
|
||
|
|
56 -263.598581 0.525E-03 0.263196 0.475E-02 0.004327 0.632E-04 16682.5947
|
||
|
|
58 -263.598696 0.523E-03 0.264396 0.477E-02 0.004337 0.625E-04 16799.3986
|
||
|
|
59 -263.598666 0.515E-03 0.264089 0.469E-02 0.004335 0.615E-04 16817.1978
|
||
|
|
60 -263.598712 0.509E-03 0.264446 0.463E-02 0.004341 0.608E-04 16843.1534
|
||
|
|
61 -263.598816 0.511E-03 0.265117 0.460E-02 0.004357 0.619E-04 16921.6152
|
||
|
|
62 -263.598727 0.511E-03 0.264332 0.459E-02 0.004347 0.616E-04 16986.1867
|
||
|
|
63 -263.598745 0.503E-03 0.264422 0.452E-02 0.004350 0.607E-04 17030.0443
|
||
|
|
64 -263.598794 0.498E-03 0.264900 0.449E-02 0.004355 0.599E-04 17040.8901
|
||
|
|
65 -263.598822 0.491E-03 0.265101 0.442E-02 0.004359 0.591E-04 17096.7586
|
||
|
|
67 -263.598761 0.478E-03 0.264504 0.431E-02 0.004353 0.575E-04 17184.2662
|
||
|
|
68 -263.598830 0.476E-03 0.265195 0.431E-02 0.004360 0.571E-04 17191.3805
|
||
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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1492 -263.598865 0.100E-03 0.265150 0.920E-03 0.004369 0.118E-04 39633.1244
|
||
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1495 -263.598856 0.100E-03 0.265074 0.920E-03 0.004368 0.118E-04 39643.4721
|
||
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|
1497 -263.598854 0.100E-03 0.265050 0.919E-03 0.004368 0.118E-04 39664.8898
|
||
|
|
1501 -263.598850 0.100E-03 0.265019 0.919E-03 0.004368 0.118E-04 39674.4211
|
||
|
|
1512 -263.598862 0.100E-03 0.265109 0.916E-03 0.004369 0.117E-04 39730.6636
|
||
|
|
1522 -263.598871 0.998E-04 0.265226 0.914E-03 0.004370 0.117E-04 39779.1555
|
||
|
|
1526 -263.598869 0.996E-04 0.265201 0.912E-03 0.004370 0.117E-04 39822.9947
|
||
|
|
1531 -263.598866 0.994E-04 0.265181 0.910E-03 0.004369 0.117E-04 39838.0883
|
||
|
|
1532 -263.598864 0.994E-04 0.265161 0.910E-03 0.004369 0.117E-04 39868.4665
|
||
|
|
1543 -263.598845 0.990E-04 0.265005 0.906E-03 0.004367 0.116E-04 39903.6882
|
||
|
|
1553 -263.598846 0.986E-04 0.265010 0.902E-03 0.004367 0.116E-04 39951.5935
|
||
|
|
1558 -263.598851 0.984E-04 0.265039 0.900E-03 0.004368 0.115E-04 39980.5827
|
||
|
|
1560 -263.598851 0.983E-04 0.265032 0.899E-03 0.004368 0.115E-04 39984.0130
|
||
|
|
1562 -263.598851 0.983E-04 0.265044 0.899E-03 0.004368 0.115E-04 39991.8712
|
||
|
|
1565 -263.598849 0.982E-04 0.265023 0.899E-03 0.004367 0.115E-04 40009.2091
|
||
|
|
1568 -263.598850 0.982E-04 0.265029 0.899E-03 0.004367 0.115E-04 40019.2088
|
||
|
|
1574 -263.598844 0.980E-04 0.264969 0.897E-03 0.004367 0.115E-04 40039.5433
|
||
|
|
1579 -263.598844 0.979E-04 0.264979 0.896E-03 0.004367 0.115E-04 40082.0446
|
||
|
|
1590 -263.598836 0.974E-04 0.264950 0.891E-03 0.004365 0.114E-04 40125.0414
|
||
|
|
1597 -263.598839 0.972E-04 0.264977 0.888E-03 0.004366 0.114E-04 40152.5303
|
||
|
|
1600 -263.598835 0.971E-04 0.264923 0.888E-03 0.004365 0.114E-04 40163.2718
|
||
|
|
1603 -263.598841 0.970E-04 0.264981 0.887E-03 0.004366 0.114E-04 40178.0355
|
||
|
|
1604 -263.598843 0.970E-04 0.265005 0.887E-03 0.004366 0.114E-04 40183.6635
|
||
|
|
1606 -263.598850 0.970E-04 0.265063 0.887E-03 0.004367 0.114E-04 40199.8230
|
||
|
|
1611 -263.598851 0.970E-04 0.265082 0.887E-03 0.004367 0.114E-04 40212.3240
|
||
|
|
1619 -263.598848 0.971E-04 0.265041 0.886E-03 0.004367 0.114E-04 40252.0561
|
||
|
|
1628 -263.598861 0.969E-04 0.265177 0.886E-03 0.004368 0.114E-04 40297.6780
|
||
|
|
1632 -263.598860 0.968E-04 0.265165 0.884E-03 0.004368 0.114E-04 40362.3793
|
||
|
|
1643 -263.598872 0.964E-04 0.265250 0.881E-03 0.004370 0.113E-04 40374.6996
|
||
|
|
1646 -263.598872 0.964E-04 0.265261 0.881E-03 0.004370 0.113E-04 40383.7515
|
||
|
|
1653 -263.598880 0.962E-04 0.265318 0.879E-03 0.004371 0.113E-04 40423.6285
|
||
|
|
1665 -263.598880 0.957E-04 0.265309 0.875E-03 0.004371 0.112E-04 40468.2384
|
||
|
|
1671 -263.598877 0.957E-04 0.265302 0.874E-03 0.004370 0.112E-04 40498.5590
|
||
|
|
1673 -263.598875 0.956E-04 0.265287 0.873E-03 0.004370 0.112E-04 40503.5690
|
||
|
|
1676 -263.598872 0.954E-04 0.265258 0.872E-03 0.004370 0.112E-04 40527.0890
|
||
|
|
1678 -263.598878 0.954E-04 0.265313 0.872E-03 0.004370 0.112E-04 40536.7474
|
||
|
|
1682 -263.598870 0.953E-04 0.265243 0.871E-03 0.004369 0.112E-04 40545.9826
|
||
|
|
1684 -263.598866 0.952E-04 0.265209 0.870E-03 0.004369 0.112E-04 40556.6747
|
||
|
|
1691 -263.598867 0.951E-04 0.265214 0.868E-03 0.004369 0.112E-04 40593.3589
|
||
|
|
1699 -263.598877 0.949E-04 0.265302 0.866E-03 0.004370 0.111E-04 40640.6521
|
||
|
|
1705 -263.598870 0.946E-04 0.265257 0.865E-03 0.004369 0.111E-04 40668.0680
|
||
|
|
1707 -263.598869 0.946E-04 0.265251 0.864E-03 0.004369 0.111E-04 40675.1191
|
||
|
|
1713 -263.598879 0.944E-04 0.265346 0.863E-03 0.004370 0.111E-04 40697.8582
|
||
|
|
1715 -263.598877 0.944E-04 0.265333 0.863E-03 0.004370 0.111E-04 40708.8781
|
||
|
|
1716 -263.598882 0.944E-04 0.265379 0.863E-03 0.004370 0.111E-04 40735.5948
|
||
|
|
1726 -263.598872 0.940E-04 0.265293 0.859E-03 0.004369 0.110E-04 40765.1858
|
||
|
|
1737 -263.598871 0.939E-04 0.265286 0.857E-03 0.004369 0.110E-04 40810.3567
|
||
|
|
1743 -263.598867 0.932E-04 0.265252 0.853E-03 0.004369 0.109E-04 40841.3922
|
||
|
|
1745 -263.598867 0.931E-04 0.265266 0.852E-03 0.004368 0.109E-04 40846.5763
|
||
|
|
1749 -263.598866 0.930E-04 0.265261 0.850E-03 0.004368 0.109E-04 40865.2046
|
||
|
|
1750 -263.598868 0.929E-04 0.265276 0.850E-03 0.004369 0.109E-04 40868.7754
|
||
|
|
1753 -263.598862 0.928E-04 0.265244 0.849E-03 0.004368 0.109E-04 40891.1323
|
||
|
|
1758 -263.598861 0.927E-04 0.265235 0.847E-03 0.004368 0.109E-04 40919.8620
|
||
|
|
1760 -263.598857 0.927E-04 0.265205 0.847E-03 0.004367 0.109E-04 40921.5201
|
||
|
|
1766 -263.598849 0.925E-04 0.265134 0.845E-03 0.004366 0.109E-04 40936.5815
|
||
|
|
1773 -263.598845 0.922E-04 0.265097 0.842E-03 0.004366 0.108E-04 40978.4353
|
||
|
|
1782 -263.598850 0.919E-04 0.265130 0.840E-03 0.004366 0.108E-04 41017.2690
|
||
|
|
1784 -263.598852 0.918E-04 0.265152 0.839E-03 0.004367 0.108E-04 41024.3884
|
||
|
|
1787 -263.598848 0.922E-04 0.265124 0.842E-03 0.004366 0.108E-04 41062.0029
|
||
|
|
1793 -263.598835 0.922E-04 0.265010 0.842E-03 0.004364 0.108E-04 41068.2180
|
||
|
|
1799 -263.598827 0.920E-04 0.264935 0.840E-03 0.004364 0.108E-04 41111.3963
|
||
|
|
1813 -263.598828 0.917E-04 0.264942 0.837E-03 0.004364 0.108E-04 41166.9155
|
||
|
|
1823 -263.598834 0.913E-04 0.264981 0.834E-03 0.004365 0.107E-04 41196.3586
|
||
|
|
1825 -263.598837 0.913E-04 0.265007 0.834E-03 0.004365 0.107E-04 41201.4896
|
||
|
|
1827 -263.598835 0.913E-04 0.264994 0.834E-03 0.004365 0.107E-04 41210.1259
|
||
|
|
1835 -263.598846 0.911E-04 0.265096 0.832E-03 0.004366 0.107E-04 41233.5294
|
||
|
|
1837 -263.598843 0.910E-04 0.265067 0.831E-03 0.004366 0.107E-04 41239.5175
|
||
|
|
1844 -263.598841 0.908E-04 0.265055 0.829E-03 0.004365 0.107E-04 41263.5254
|
||
|
|
1848 -263.598845 0.907E-04 0.265089 0.828E-03 0.004366 0.106E-04 41288.6520
|
||
|
|
1862 -263.598850 0.904E-04 0.265133 0.824E-03 0.004366 0.106E-04 41336.5973
|
||
|
|
1869 -263.598845 0.901E-04 0.265088 0.822E-03 0.004366 0.106E-04 41367.7532
|
||
|
|
1870 -263.598845 0.900E-04 0.265085 0.821E-03 0.004366 0.106E-04 41371.4330
|
||
|
|
1871 -263.598844 0.900E-04 0.265077 0.821E-03 0.004366 0.106E-04 41380.7523
|
||
|
|
1878 -263.598848 0.898E-04 0.265111 0.819E-03 0.004366 0.106E-04 41406.2916
|
||
|
|
1879 -263.598845 0.898E-04 0.265088 0.819E-03 0.004366 0.106E-04 41409.5927
|
||
|
|
1886 -263.598841 0.896E-04 0.265048 0.817E-03 0.004365 0.105E-04 41435.2584
|
||
|
|
1889 -263.598844 0.895E-04 0.265084 0.817E-03 0.004366 0.105E-04 41452.4174
|
||
|
|
1891 -263.598845 0.895E-04 0.265091 0.817E-03 0.004366 0.105E-04 41460.0833
|
||
|
|
1904 -263.598854 0.892E-04 0.265199 0.814E-03 0.004366 0.105E-04 41502.4912
|
||
|
|
1912 -263.598856 0.890E-04 0.265220 0.812E-03 0.004367 0.105E-04 41555.0829
|
||
|
|
1922 -263.598860 0.888E-04 0.265253 0.810E-03 0.004367 0.104E-04 41578.6831
|
||
|
|
1923 -263.598860 0.888E-04 0.265249 0.810E-03 0.004367 0.104E-04 41581.8007
|
||
|
|
1930 -263.598857 0.886E-04 0.265221 0.809E-03 0.004367 0.104E-04 41607.7000
|
||
|
|
1934 -263.598862 0.886E-04 0.265282 0.808E-03 0.004367 0.104E-04 41625.0961
|
||
|
|
1936 -263.598863 0.885E-04 0.265290 0.808E-03 0.004367 0.104E-04 41631.3838
|
||
|
|
1948 -263.598856 0.882E-04 0.265212 0.805E-03 0.004367 0.104E-04 41672.1593
|
||
|
|
1959 -263.598850 0.880E-04 0.265171 0.804E-03 0.004366 0.103E-04 41712.9520
|
||
|
|
1961 -263.598843 0.881E-04 0.265111 0.804E-03 0.004365 0.103E-04 41718.2163
|
||
|
|
1962 -263.598842 0.881E-04 0.265097 0.804E-03 0.004365 0.103E-04 41722.3974
|
||
|
|
1969 -263.598844 0.879E-04 0.265115 0.802E-03 0.004365 0.103E-04 41751.2443
|
||
|
|
1970 -263.598844 0.878E-04 0.265122 0.801E-03 0.004365 0.103E-04 41753.9851
|
||
|
|
1976 -263.598845 0.877E-04 0.265124 0.800E-03 0.004365 0.103E-04 41781.6583
|
||
|
|
1981 -263.598847 0.877E-04 0.265146 0.800E-03 0.004365 0.103E-04 41797.4743
|
||
|
|
1983 -263.598844 0.876E-04 0.265132 0.799E-03 0.004365 0.103E-04 41807.3431
|
||
|
|
1994 -263.598846 0.873E-04 0.265130 0.796E-03 0.004365 0.103E-04 41854.7618
|
||
|
|
2006 -263.598855 0.870E-04 0.265223 0.793E-03 0.004366 0.102E-04 41909.2866
|
||
|
|
2008 -263.598856 0.870E-04 0.265227 0.793E-03 0.004366 0.102E-04 41913.3877
|
||
|
|
2015 -263.598842 0.868E-04 0.265099 0.792E-03 0.004365 0.102E-04 41932.9058
|
||
|
|
2016 -263.598840 0.868E-04 0.265082 0.791E-03 0.004365 0.102E-04 41941.4004
|
||
|
|
2023 -263.598838 0.866E-04 0.265050 0.790E-03 0.004365 0.102E-04 41955.4731
|
||
|
|
2028 -263.598837 0.865E-04 0.265027 0.788E-03 0.004365 0.102E-04 41976.0694
|
||
|
|
2031 -263.598833 0.864E-04 0.264987 0.788E-03 0.004364 0.102E-04 41978.8302
|
||
|
|
2044 -263.598833 0.861E-04 0.264980 0.785E-03 0.004364 0.101E-04 42025.2766
|
||
|
|
2054 -263.598836 0.858E-04 0.264999 0.782E-03 0.004365 0.101E-04 42065.8917
|
||
|
|
2058 -263.598831 0.857E-04 0.264959 0.781E-03 0.004364 0.101E-04 42078.0221
|
||
|
|
2060 -263.598833 0.857E-04 0.264987 0.781E-03 0.004364 0.101E-04 42083.0580
|
||
|
|
2065 -263.598825 0.856E-04 0.264917 0.781E-03 0.004363 0.101E-04 42110.0534
|
||
|
|
2068 -263.598825 0.857E-04 0.264916 0.781E-03 0.004363 0.101E-04 42113.2927
|
||
|
|
2072 -263.598826 0.856E-04 0.264921 0.780E-03 0.004363 0.101E-04 42126.8151
|
||
|
|
2078 -263.598828 0.854E-04 0.264939 0.779E-03 0.004364 0.100E-04 42150.4331
|
||
|
|
2092 -263.598839 0.852E-04 0.265035 0.777E-03 0.004365 0.100E-04 42198.2534
|
||
|
|
2103 -263.598838 0.849E-04 0.265013 0.774E-03 0.004365 0.998E-05 42237.2503
|
||
|
|
2107 -263.598839 0.849E-04 0.265033 0.774E-03 0.004365 0.998E-05 42249.3224
|
||
|
|
2109 -263.598841 0.848E-04 0.265047 0.774E-03 0.004365 0.997E-05 42257.9697
|
||
|
|
2116 -263.598843 0.847E-04 0.265071 0.773E-03 0.004365 0.996E-05 42277.7441
|
||
|
|
2117 -263.598845 0.847E-04 0.265101 0.773E-03 0.004365 0.995E-05 42285.3534
|
||
|
|
2121 -263.598835 0.848E-04 0.265014 0.773E-03 0.004364 0.996E-05 42301.7267
|
||
|
|
2126 -263.598841 0.847E-04 0.265056 0.773E-03 0.004365 0.995E-05 42313.8924
|
||
|
|
2127 -263.598841 0.847E-04 0.265064 0.772E-03 0.004365 0.995E-05 42321.2332
|
||
|
|
2141 -263.598845 0.843E-04 0.265101 0.769E-03 0.004365 0.990E-05 42365.6392
|
||
|
|
2152 -263.598850 0.839E-04 0.265133 0.766E-03 0.004366 0.986E-05 42420.1046
|
||
|
|
2159 -263.598854 0.838E-04 0.265169 0.764E-03 0.004367 0.985E-05 42427.9864
|
||
|
|
2164 -263.598856 0.836E-04 0.265177 0.763E-03 0.004367 0.983E-05 42447.8490
|
||
|
|
2178 -263.598843 0.830E-04 0.265076 0.757E-03 0.004365 0.975E-05 42462.9163
|
||
|
|
2187 -263.598847 0.828E-04 0.265117 0.756E-03 0.004366 0.973E-05 42492.3713
|
||
|
|
2225 -263.598846 0.823E-04 0.265103 0.751E-03 0.004366 0.967E-05 42538.2123
|
||
|
|
2249 -263.598841 0.817E-04 0.265046 0.746E-03 0.004365 0.960E-05 42564.8687
|
||
|
|
2257 -263.598837 0.816E-04 0.265014 0.745E-03 0.004365 0.958E-05 42583.1447
|
||
|
|
2266 -263.598833 0.814E-04 0.264977 0.743E-03 0.004364 0.955E-05 42593.5657
|
||
|
|
2279 -263.598826 0.811E-04 0.264908 0.741E-03 0.004363 0.952E-05 42610.0259
|
||
|
|
2280 -263.598826 0.811E-04 0.264908 0.741E-03 0.004363 0.952E-05 42617.4112
|
||
|
|
2290 -263.598814 0.809E-04 0.264798 0.739E-03 0.004362 0.950E-05 42628.2206
|
||
|
|
2306 -263.598806 0.807E-04 0.264736 0.737E-03 0.004361 0.947E-05 42654.5656
|
||
|
|
2310 -263.598800 0.806E-04 0.264674 0.736E-03 0.004360 0.946E-05 42662.1803
|
||
|
|
2342 -263.598808 0.802E-04 0.264762 0.733E-03 0.004361 0.941E-05 42698.5212
|
||
|
|
2361 -263.598825 0.803E-04 0.264914 0.734E-03 0.004363 0.943E-05 42725.2975
|
||
|
|
2370 -263.598821 0.801E-04 0.264874 0.732E-03 0.004363 0.940E-05 42750.3238
|
||
|
|
2381 -263.598810 0.800E-04 0.264769 0.731E-03 0.004361 0.940E-05 42756.6059
|
||
|
|
2392 -263.598802 0.798E-04 0.264699 0.729E-03 0.004361 0.937E-05 42782.1987
|
||
|
|
2396 -263.598800 0.797E-04 0.264684 0.728E-03 0.004360 0.936E-05 42786.6704
|
||
|
|
2404 -263.598803 0.795E-04 0.264710 0.726E-03 0.004361 0.933E-05 42787.8525
|
||
|
|
2423 -263.598810 0.791E-04 0.264760 0.722E-03 0.004362 0.929E-05 42822.2737
|
||
|
|
2429 -263.598812 0.792E-04 0.264785 0.722E-03 0.004362 0.930E-05 42836.4320
|
||
|
|
2455 -263.598837 0.783E-04 0.264987 0.717E-03 0.004365 0.917E-05 42877.8354
|
||
|
|
2474 -263.598851 0.781E-04 0.265105 0.714E-03 0.004367 0.914E-05 42895.5855
|
||
|
|
2490 -263.598849 0.777E-04 0.265102 0.711E-03 0.004367 0.909E-05 42923.5460
|
||
|
|
2492 -263.598850 0.776E-04 0.265108 0.710E-03 0.004367 0.909E-05 42926.5706
|
||
|
|
2496 -263.598844 0.776E-04 0.265043 0.710E-03 0.004366 0.908E-05 42928.3310
|
||
|
|
2513 -263.598844 0.773E-04 0.265062 0.707E-03 0.004366 0.905E-05 42944.4510
|
||
|
|
2517 -263.598845 0.772E-04 0.265079 0.707E-03 0.004366 0.904E-05 42951.0281
|
||
|
|
2518 -263.598845 0.772E-04 0.265085 0.706E-03 0.004366 0.903E-05 42952.2996
|
||
|
|
2542 -263.598834 0.770E-04 0.264981 0.704E-03 0.004365 0.900E-05 42986.8919
|
||
|
|
2553 -263.598830 0.767E-04 0.264943 0.702E-03 0.004364 0.898E-05 43001.3872
|
||
|
|
2582 -263.598835 0.763E-04 0.264992 0.698E-03 0.004365 0.893E-05 43044.3540
|
||
|
|
2596 -263.598840 0.761E-04 0.265025 0.696E-03 0.004365 0.891E-05 43067.6336
|
||
|
|
2616 -263.598843 0.757E-04 0.265025 0.693E-03 0.004366 0.887E-05 43090.7985
|
||
|
|
2618 -263.598843 0.757E-04 0.265030 0.692E-03 0.004366 0.886E-05 43094.6423
|
||
|
|
2619 -263.598844 0.757E-04 0.265039 0.692E-03 0.004366 0.886E-05 43099.3968
|
||
|
|
2631 -263.598845 0.755E-04 0.265053 0.691E-03 0.004366 0.885E-05 43114.2570
|
||
|
|
2635 -263.598840 0.755E-04 0.265017 0.691E-03 0.004366 0.885E-05 43117.1079
|
||
|
|
2636 -263.598838 0.755E-04 0.264999 0.691E-03 0.004365 0.885E-05 43120.4848
|
||
|
|
2660 -263.598837 0.751E-04 0.264984 0.687E-03 0.004365 0.881E-05 43150.5942
|
||
|
|
2672 -263.598840 0.749E-04 0.265006 0.684E-03 0.004366 0.878E-05 43177.8368
|
||
|
|
2704 -263.598834 0.746E-04 0.264981 0.682E-03 0.004365 0.874E-05 43214.3989
|
||
|
|
2720 -263.598830 0.744E-04 0.264950 0.679E-03 0.004364 0.872E-05 43231.7936
|
||
|
|
2736 -263.598831 0.741E-04 0.264941 0.677E-03 0.004364 0.869E-05 43258.8756
|
||
|
|
2742 -263.598829 0.740E-04 0.264932 0.676E-03 0.004364 0.867E-05 43273.6940
|
||
|
|
2753 -263.598828 0.737E-04 0.264917 0.674E-03 0.004364 0.864E-05 43291.3811
|
||
|
|
2758 -263.598826 0.736E-04 0.264903 0.673E-03 0.004364 0.864E-05 43295.2933
|
||
|
|
2779 -263.598831 0.733E-04 0.264930 0.670E-03 0.004365 0.860E-05 43344.3646
|
||
|
|
2825 -263.598845 0.720E-04 0.265031 0.657E-03 0.004367 0.845E-05 43386.1204
|
||
|
|
2838 -263.598843 0.719E-04 0.265020 0.656E-03 0.004366 0.845E-05 43395.1983
|
||
|
|
2855 -263.598840 0.716E-04 0.264999 0.653E-03 0.004366 0.842E-05 43427.1118
|
||
|
|
2867 -263.598843 0.714E-04 0.265015 0.651E-03 0.004366 0.839E-05 43437.9164
|
||
|
|
2874 -263.598842 0.713E-04 0.265002 0.651E-03 0.004366 0.838E-05 43452.4055
|
||
|
|
2879 -263.598842 0.712E-04 0.265003 0.650E-03 0.004366 0.837E-05 43458.3201
|
||
|
|
2882 -263.598841 0.712E-04 0.264996 0.650E-03 0.004366 0.837E-05 43466.2579
|
||
|
|
2916 -263.598830 0.708E-04 0.264919 0.646E-03 0.004365 0.832E-05 43506.6237
|
||
|
|
2918 -263.598829 0.708E-04 0.264907 0.646E-03 0.004364 0.832E-05 43516.9000
|
||
|
|
2947 -263.598823 0.705E-04 0.264846 0.643E-03 0.004364 0.829E-05 43552.6920
|
||
|
|
2954 -263.598824 0.704E-04 0.264846 0.642E-03 0.004364 0.828E-05 43571.0125
|
||
|
|
2974 -263.598823 0.701E-04 0.264836 0.640E-03 0.004364 0.824E-05 43589.9949
|
||
|
|
2976 -263.598825 0.701E-04 0.264867 0.640E-03 0.004364 0.824E-05 43606.5644
|
||
|
|
2994 -263.598829 0.700E-04 0.264908 0.639E-03 0.004364 0.823E-05 43616.5104
|
||
|
|
2999 -263.598827 0.699E-04 0.264892 0.638E-03 0.004364 0.822E-05 43639.4516
|
||
|
|
3035 -263.598825 0.695E-04 0.264870 0.635E-03 0.004364 0.817E-05 43672.1759
|
||
|
|
3043 -263.598826 0.696E-04 0.264876 0.635E-03 0.004364 0.817E-05 43683.9535
|
||
|
|
3071 -263.598817 0.692E-04 0.264797 0.631E-03 0.004363 0.813E-05 43720.2101
|
||
|
|
3084 -263.598818 0.689E-04 0.264807 0.629E-03 0.004363 0.810E-05 43763.5447
|
||
|
|
3097 -263.598811 0.688E-04 0.264759 0.628E-03 0.004362 0.809E-05 43772.8536
|
||
|
|
3107 -263.598812 0.686E-04 0.264771 0.626E-03 0.004362 0.807E-05 43775.6885
|
||
|
|
3115 -263.598813 0.685E-04 0.264793 0.625E-03 0.004362 0.805E-05 43782.5763
|
||
|
|
3129 -263.598808 0.683E-04 0.264749 0.623E-03 0.004362 0.803E-05 43799.8425
|
||
|
|
3131 -263.598808 0.683E-04 0.264740 0.623E-03 0.004362 0.803E-05 43804.6164
|
||
|
|
3155 -263.598808 0.680E-04 0.264735 0.621E-03 0.004362 0.799E-05 43854.9784
|
||
|
|
3191 -263.598791 0.677E-04 0.264600 0.618E-03 0.004360 0.796E-05 43889.3095
|
||
|
|
3221 -263.598778 0.666E-04 0.264486 0.610E-03 0.004358 0.780E-05 43892.0972
|
||
|
|
3223 -263.598775 0.666E-04 0.264460 0.610E-03 0.004358 0.780E-05 43946.9901
|
||
|
|
3232 -263.598772 0.665E-04 0.264431 0.608E-03 0.004357 0.778E-05 43951.9993
|
||
|
|
3237 -263.598771 0.664E-04 0.264426 0.608E-03 0.004357 0.778E-05 43955.2581
|
||
|
|
3250 -263.598769 0.663E-04 0.264410 0.606E-03 0.004357 0.776E-05 43971.5096
|
||
|
|
3254 -263.598771 0.662E-04 0.264431 0.606E-03 0.004357 0.776E-05 43977.0975
|
||
|
|
3285 -263.598781 0.659E-04 0.264534 0.603E-03 0.004358 0.772E-05 44017.9279
|
||
|
|
3286 -263.598780 0.659E-04 0.264529 0.603E-03 0.004358 0.772E-05 44102.7087
|
||
|
|
3351 -263.598780 0.651E-04 0.264533 0.596E-03 0.004358 0.763E-05 44103.8113
|
||
|
|
3395 -263.598781 0.647E-04 0.264538 0.592E-03 0.004358 0.757E-05 44107.2396
|
||
|
|
3398 -263.598781 0.646E-04 0.264543 0.591E-03 0.004358 0.757E-05 44109.8805
|
||
|
|
3402 -263.598778 0.646E-04 0.264515 0.591E-03 0.004358 0.756E-05 44112.3685
|
||
|
|
3410 -263.598778 0.645E-04 0.264519 0.590E-03 0.004358 0.755E-05 44113.7288
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
4.357395008985724E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.811123 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48013.651400 s ] [ CPU TIME: 5628183.302754 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.811134 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48014.537529 s ] [ CPU TIME: 5628184.188588 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942960
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9627625236014443
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -263.56567779
|
||
|
|
# PT2 -0.03309799 0.00006451
|
||
|
|
# rPT2 -0.03295440 0.00006423
|
||
|
|
#
|
||
|
|
# E+PT2 -263.59877579 0.00006451
|
||
|
|
# E+rPT2 -263.59863219 0.00006423
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.521779531124427E-003
|
||
|
|
E = -263.565677794008
|
||
|
|
Variance = 0.264501186873106 +/- 5.901505005727958E-004
|
||
|
|
PT norm = 6.601056740390680E-002 +/- 5.722832493182023E-005
|
||
|
|
PT2 = -3.309799465494457E-002 +/- 6.451030435203829E-005
|
||
|
|
rPT2 = -3.295439931982425E-002 +/- 6.423042700996007E-005
|
||
|
|
E+PT2 = -263.598775788663 +/- 6.451030435203829E-005
|
||
|
|
E+rPT2 = -263.598632193328 +/- 6.423042700996007E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.377106 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48038.658876 s ] [ CPU TIME: 5630912.446690 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 = 209.251540220442
|
||
|
|
Ven = -1032.63806463494
|
||
|
|
Vee = 296.422596528638
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 263.398250091853
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.377201 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48168.778448 s ] [ CPU TIME: 5647437.156629 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.377224 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48169.063255 s ] [ CPU TIME: 5647473.321980 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.377224 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48169.238426 s ] [ CPU TIME: 5647479.303507 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.377232 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48170.833361 s ] [ CPU TIME: 5647565.997147 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3268590
|
||
|
|
* Number of unique beta determinants 3267834
|
||
|
|
* Saved determinants 83886080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.910931 GB ] [ VIRT MEM : 51.399746 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52588.150745 s ] [ CPU TIME: 5660978.718019 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 83886080
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 134.6567568443716
|
||
|
|
|
||
|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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|
===== ================ =========== ===========
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0 -263.5656777940 0.002522 0.105E-02
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||
|
|
1 -263.5729219214 0.002093 0.669E-04
|
||
|
|
2 -263.5730779832 0.002116 0.508E-05
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||
|
|
3 -263.5730975553 0.002134 0.110E-05
|
||
|
|
4 -263.5731022985 0.002135 0.335E-06
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||
|
|
5 -263.5731035846 0.002131 0.836E-07
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||
|
|
6 -263.5731039301 0.002129 0.271E-07
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||
|
|
7 -263.5731040398 0.002129 0.830E-08
|