680 lines
33 KiB
Plaintext
680 lines
33 KiB
Plaintext
Master : irene5295
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Slaves : irene5303,irene5618,irene5574,irene6241,irene6255,irene6245,irene6246,irene6249,irene6247
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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 pyridazine_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 : pyridazine_opt
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Task server running : tcp://10.131.9.36:41279
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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: 0.000285 s ] [ CPU TIME: 0.043662 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 : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045155 s ] [ CPU TIME: 0.297873 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 0.931270 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 : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060464 s ] [ CPU TIME: 2.239356 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069482 s ] [ CPU TIME: 3.385177 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 : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073912 s ] [ CPU TIME: 3.942774 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074578 s ] [ CPU TIME: 4.030947 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087802 s ] [ CPU TIME: 5.688479 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088649 s ] [ CPU TIME: 5.799426 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 6.464903 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098930 s ] [ CPU TIME: 7.015219 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100309 s ] [ CPU TIME: 7.191078 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104451 s ] [ CPU TIME: 7.707214 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177180 s ] [ CPU TIME: 13.085594 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184647 s ] [ CPU TIME: 14.038666 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200151 s ] [ CPU TIME: 16.008624 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.210153 s ] [ CPU TIME: 17.279775 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220471 s ] [ CPU TIME: 18.591126 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 0.688729 -1.225325
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C 6.000000 0.000000 -0.688729 -1.225325
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C 6.000000 0.000000 1.319090 0.018592
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C 6.000000 0.000000 -1.319090 0.018592
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N 7.000000 0.000000 0.667971 1.180619
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N 7.000000 0.000000 -0.667971 1.180619
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H 1.000000 0.000000 2.396137 0.102130
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H 1.000000 0.000000 -2.396137 0.102130
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H 1.000000 0.000000 1.264794 -2.137705
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H 1.000000 0.000000 -1.264794 -2.137705
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0790 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.952541351318 MB
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Number of AO integrals : 9789809
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cpu time : 360.295230000000 s
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wall time : 3.10808181762695 s ( x 115.922054547164 )
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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 : 0.162369 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.179639 s ] [ CPU TIME: 363.740057 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 : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.265188 s ] [ CPU TIME: 371.875398 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.266017 s ] [ CPU TIME: 371.984710 s ] <<<<< ..
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45.45454 % in 3.93135309219360 s 284.341464996338 MB
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Molecular integrals provided:
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Size of MO map 284.339595794678 MB
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Number of MO integrals: 14904911
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cpu time : 466.914517000000 s
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wall time : 4.89308285713196 s ( x 95.4233824835899 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.073165 s ] [ CPU TIME: 830.901388 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.074653 s ] [ CPU TIME: 831.091332 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 : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.120988 s ] [ CPU TIME: 836.975878 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.122129 s ] [ CPU TIME: 837.115494 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 : 6.185081 GB ] [ VIRT MEM : 15.042107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 284.941861 s ] [ CPU TIME: 4109.464711 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 : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 353.354340 s ] [ CPU TIME: 4958.495282 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 353.358624 s ] [ CPU TIME: 4958.495617 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 353.359308 s ] [ CPU TIME: 4958.495899 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3258148
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* Number of unique beta determinants 3257869
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 449.691653 s ] [ CPU TIME: 9283.955578 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 449.694871 s ] [ CPU TIME: 9284.290968 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 449.715438 s ] [ CPU TIME: 9286.409893 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 450.034770 s ] [ CPU TIME: 9324.338239 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 450.035777 s ] [ CPU TIME: 9324.338560 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 21.056404 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 450.143250 s ] [ CPU TIME: 9338.047026 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 : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5002.537158 s ] [ CPU TIME: 15421.856255 s ] <<<<< ..
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.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5002.537333 s ] [ CPU TIME: 15421.856398 s ] <<<<< ..
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* Nuclear repulsion energy 208.2702932734800
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5002.556701 s ] [ CPU TIME: 15421.856805 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 25.182426 GB ] [ VIRT MEM : 35.072247 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5007.150165 s ] [ CPU TIME: 15451.306379 s ] <<<<< ..
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.. >>>>> [ RES MEM : 25.184021 GB ] [ VIRT MEM : 35.072380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5007.310096 s ] [ CPU TIME: 15462.566839 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.115207 s ] [ CPU TIME: 15624.341765 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.185557 s ] [ CPU TIME: 15624.342236 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.201394 s ] [ CPU TIME: 15624.342706 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.222512 s ] [ CPU TIME: 15624.343149 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.246219 s ] [ CPU TIME: 15624.343515 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.263981 s ] [ CPU TIME: 15624.343926 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.282320 s ] [ CPU TIME: 15624.344254 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.297179 s ] [ CPU TIME: 15624.344578 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.325605 s ] [ CPU TIME: 15627.911170 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.341307 s ] [ CPU TIME: 15629.908898 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5024.350918 s ] [ CPU TIME: 15631.129991 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 30.152058 GB ] [ VIRT MEM : 39.967823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5025.119371 s ] [ CPU TIME: 15651.175036 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5026.080447 s ] [ CPU TIME: 15774.069724 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5026.135329 s ] [ CPU TIME: 15781.043069 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5026.158835 s ] [ CPU TIME: 15784.029440 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5026.159096 s ] [ CPU TIME: 15784.063559 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) 134.6019474752247
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -263.5296017499 0.002553 0.106E-02
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1 -263.5369029136 0.002145 0.330E-04
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2 -263.5370282737 0.002153 0.519E-05
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3 -263.5370478525 0.002162 0.134E-05
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4 -263.5370543624 0.002162 0.384E-06
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5 -263.5370560519 0.002160 0.109E-06
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6 -263.5370565059 0.002160 0.319E-07
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7 -263.5370566427 0.002160 0.922E-08
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8 -263.5370566807 0.002161 0.256E-08
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9 -263.5370566906 0.002161 0.646E-09
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10 -263.5370566932 0.002161 0.166E-09
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11 -263.5370566938 0.002161 0.458E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 122.131279 GB ] [ VIRT MEM : 145.771313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 50313.207778 s ] [ CPU TIME: 83374.007858 s ] <<<<< ..
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|
|
.. >>>>> [ RES MEM : 30.256336 GB ] [ VIRT MEM : 42.643852 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50321.309230 s ] [ CPU TIME: 83382.099752 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5370566938479
|
|
* S^2 of state 1 0.2160736412812149E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 27.125957 GB ] [ VIRT MEM : 39.518562 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50809.845918 s ] [ CPU TIME: 87360.717824 s ] <<<<< ..
|
|
|
|
* Number of generators 83885761
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.541821 GB ] [ VIRT MEM : 42.908707 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50812.863418 s ] [ CPU TIME: 87363.701924 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50814.028901 s ] [ CPU TIME: 87487.850430 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50814.042709 s ] [ CPU TIME: 87487.850953 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.150341 GB ] [ VIRT MEM : 43.482090 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50865.497341 s ] [ CPU TIME: 88095.465867 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885761
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.416714 GB ] [ VIRT MEM : 54.733582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50871.535570 s ] [ CPU TIME: 88147.713577 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5370566938479
|
|
|
|
.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50942.944952 s ] [ CPU TIME: 94795.071958 s ] <<<<< ..
|
|
|
|
* Number of generators 83885761
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50944.694846 s ] [ CPU TIME: 94796.821771 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885761
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 84578291
|
|
* Number of fragmented tasks 13620
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 67.16106432851404
|
|
========== ======================= ===================== ===================== ===========
|
|
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 : 86.744499 GB ] [ VIRT MEM : 119.737011 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51170.677415 s ] [ CPU TIME: 99836.821174 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 105.863861 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51181.607120 s ] [ CPU TIME: 101061.447917 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 105.982098 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51181.643397 s ] [ CPU TIME: 101066.092253 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 105.987385 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51181.645324 s ] [ CPU TIME: 101066.342898 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 106.069942 GB ] [ VIRT MEM : 145.125023 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51181.675745 s ] [ CPU TIME: 101070.230843 s ] <<<<< ..
|
|
|
|
3 -263.564698 0.194E-02 0.219937 0.165E-01 0.003669 0.230E-03 8215.9675
|
|
4 -263.565421 0.152E-02 0.226266 0.130E-01 0.003750 0.178E-03 9770.2303
|
|
5 -263.566161 0.140E-02 0.232678 0.120E-01 0.003842 0.167E-03 11216.2062
|
|
6 -263.567131 0.152E-02 0.243513 0.150E-01 0.003924 0.160E-03 12672.7015
|
|
7 -263.565971 0.176E-02 0.234056 0.159E-01 0.003774 0.206E-03 13641.1518
|
|
8 -263.565836 0.152E-02 0.232411 0.138E-01 0.003760 0.178E-03 15016.1089
|
|
9 -263.566632 0.157E-02 0.238227 0.135E-01 0.003872 0.194E-03 16139.8890
|
|
10 -263.566752 0.140E-02 0.239924 0.122E-01 0.003878 0.173E-03 16301.2970
|
|
11 -263.566646 0.127E-02 0.238763 0.111E-01 0.003872 0.156E-03 16466.4201
|
|
12 -263.566491 0.117E-02 0.237476 0.102E-01 0.003852 0.144E-03 17213.0056
|
|
13 -263.566438 0.107E-02 0.236361 0.940E-02 0.003854 0.132E-03 17394.9916
|
|
14 -263.566151 0.103E-02 0.233546 0.915E-02 0.003824 0.126E-03 18144.8796
|
|
15 -263.565650 0.109E-02 0.229138 0.962E-02 0.003762 0.133E-03 18689.5965
|
|
17 -263.565269 0.992E-03 0.226109 0.876E-02 0.003711 0.122E-03 18935.3046
|
|
18 -263.564800 0.105E-02 0.222162 0.917E-02 0.003654 0.129E-03 19217.0279
|
|
19 -263.564835 0.992E-03 0.222911 0.870E-02 0.003650 0.122E-03 20017.2893
|
|
20 -263.564708 0.949E-03 0.222078 0.829E-02 0.003631 0.117E-03 20775.8141
|
|
21 -263.564719 0.903E-03 0.222320 0.789E-02 0.003629 0.111E-03 20863.2468
|
|
22 -263.564855 0.871E-03 0.223528 0.762E-02 0.003645 0.107E-03 21107.0390
|
|
23 -263.565016 0.848E-03 0.225073 0.744E-02 0.003662 0.104E-03 21278.2227
|
|
24 -263.565204 0.833E-03 0.227102 0.741E-02 0.003679 0.101E-03 21781.8722
|
|
25 -263.564811 0.893E-03 0.223654 0.792E-02 0.003632 0.108E-03 21941.8067
|
|
26 -263.564646 0.873E-03 0.221875 0.782E-02 0.003617 0.105E-03 22097.1372
|
|
27 -263.564355 0.890E-03 0.219407 0.792E-02 0.003582 0.107E-03 22726.4620
|
|
28 -263.564215 0.869E-03 0.218096 0.774E-02 0.003565 0.104E-03 23319.6053
|
|
29 -263.563991 0.868E-03 0.216109 0.773E-02 0.003538 0.104E-03 23793.6160
|
|
30 -263.563787 0.863E-03 0.214471 0.765E-02 0.003511 0.104E-03 24273.1237
|
|
31 -263.563872 0.839E-03 0.215335 0.745E-02 0.003520 0.101E-03 24428.7364
|
|
32 -263.563673 0.836E-03 0.213878 0.735E-02 0.003491 0.102E-03 24748.4032
|
|
33 -263.563735 0.813E-03 0.214895 0.720E-02 0.003494 0.987E-04 24954.6396
|
|
34 -263.563750 0.789E-03 0.214952 0.699E-02 0.003496 0.957E-04 25513.1200
|
|
35 -263.563836 0.770E-03 0.215723 0.683E-02 0.003505 0.934E-04 25692.6297
|
|
36 -263.563919 0.753E-03 0.216322 0.666E-02 0.003517 0.915E-04 25930.9229
|
|
37 -263.564097 0.754E-03 0.217878 0.666E-02 0.003538 0.915E-04 26034.3179
|
|
38 -263.564053 0.735E-03 0.217688 0.649E-02 0.003530 0.894E-04 26210.7511
|
|
39 -263.564217 0.735E-03 0.219331 0.653E-02 0.003546 0.885E-04 26379.5540
|
|
40 -263.564332 0.725E-03 0.220517 0.647E-02 0.003558 0.871E-04 26569.1703
|
|
41 -263.564318 0.707E-03 0.220411 0.631E-02 0.003557 0.849E-04 26890.3801
|
|
42 -263.564344 0.691E-03 0.220626 0.617E-02 0.003560 0.829E-04 27191.5572
|
|
43 -263.564364 0.675E-03 0.221165 0.605E-02 0.003558 0.810E-04 27550.5576
|
|
44 -263.564322 0.661E-03 0.220837 0.591E-02 0.003552 0.794E-04 27697.7998
|
|
45 -263.564449 0.658E-03 0.221942 0.588E-02 0.003568 0.793E-04 27929.5197
|
|
46 -263.564534 0.649E-03 0.222989 0.585E-02 0.003575 0.778E-04 28043.6576
|
|
47 -263.564627 0.642E-03 0.223593 0.575E-02 0.003588 0.774E-04 28309.4654
|
|
48 -263.564642 0.629E-03 0.223917 0.564E-02 0.003587 0.758E-04 28538.8761
|
|
49 -263.564565 0.621E-03 0.223153 0.558E-02 0.003579 0.747E-04 28657.6078
|
|
50 -263.564662 0.616E-03 0.224236 0.557E-02 0.003588 0.737E-04 28892.7059
|
|
51 -263.564707 0.605E-03 0.224600 0.547E-02 0.003593 0.724E-04 29027.4639
|
|
52 -263.564692 0.594E-03 0.224639 0.537E-02 0.003590 0.711E-04 29107.2222
|
|
53 -263.564690 0.582E-03 0.224507 0.527E-02 0.003591 0.698E-04 29197.1464
|
|
54 -263.564718 0.572E-03 0.224630 0.517E-02 0.003596 0.686E-04 29394.3549
|
|
55 -263.564750 0.562E-03 0.224880 0.508E-02 0.003599 0.674E-04 29451.2736
|
|
56 -263.564739 0.552E-03 0.224868 0.499E-02 0.003597 0.663E-04 29538.5238
|
|
58 -263.564590 0.545E-03 0.223525 0.492E-02 0.003580 0.652E-04 29758.6259
|
|
59 -263.564664 0.541E-03 0.224217 0.489E-02 0.003589 0.647E-04 29761.9144
|
|
60 -263.564565 0.541E-03 0.223278 0.490E-02 0.003578 0.646E-04 29797.6205
|
|
61 -263.564557 0.532E-03 0.223272 0.482E-02 0.003576 0.635E-04 29925.2239
|
|
62 -263.564587 0.524E-03 0.223673 0.476E-02 0.003578 0.625E-04 30028.5759
|
|
63 -263.564475 0.528E-03 0.222548 0.482E-02 0.003567 0.625E-04 30223.8113
|
|
65 -263.564607 0.522E-03 0.223631 0.474E-02 0.003584 0.619E-04 30268.9369
|
|
67 -263.564726 0.513E-03 0.224579 0.465E-02 0.003598 0.609E-04 30372.2062
|
|
68 -263.564733 0.505E-03 0.224739 0.458E-02 0.003598 0.600E-04 30493.2470
|
|
69 -263.564830 0.508E-03 0.225593 0.460E-02 0.003609 0.603E-04 30675.2593
|
|
70 -263.564774 0.503E-03 0.225234 0.454E-02 0.003601 0.600E-04 30716.0030
|
|
71 -263.564845 0.501E-03 0.226258 0.459E-02 0.003606 0.593E-04 30840.5015
|
|
72 -263.564880 0.495E-03 0.226534 0.454E-02 0.003610 0.587E-04 30902.3930
|
|
73 -263.564963 0.495E-03 0.227236 0.453E-02 0.003620 0.587E-04 30958.4967
|
|
74 -263.565039 0.495E-03 0.228048 0.454E-02 0.003627 0.583E-04 31203.1635
|
|
75 -263.565006 0.489E-03 0.227776 0.449E-02 0.003623 0.577E-04 31231.8594
|
|
76 -263.564977 0.483E-03 0.227495 0.444E-02 0.003619 0.570E-04 31296.9125
|
|
77 -263.565031 0.480E-03 0.227988 0.441E-02 0.003626 0.567E-04 31481.4030
|
|
78 -263.565025 0.474E-03 0.227999 0.435E-02 0.003625 0.559E-04 31569.6093
|
|
79 -263.565014 0.468E-03 0.227886 0.430E-02 0.003623 0.553E-04 31636.0213
|
|
80 -263.565153 0.483E-03 0.229242 0.446E-02 0.003638 0.567E-04 31819.3677
|
|
81 -263.565279 0.492E-03 0.230394 0.454E-02 0.003652 0.576E-04 31915.1631
|
|
82 -263.565271 0.486E-03 0.230345 0.448E-02 0.003651 0.569E-04 32007.8528
|
|
84 -263.565326 0.479E-03 0.230921 0.440E-02 0.003657 0.562E-04 32183.0602
|
|
85 -263.565359 0.474E-03 0.231074 0.435E-02 0.003663 0.559E-04 32273.0406
|
|
86 -263.565346 0.469E-03 0.230970 0.430E-02 0.003661 0.552E-04 32409.6814
|
|
87 -263.565305 0.465E-03 0.230605 0.427E-02 0.003656 0.548E-04 32540.8650
|
|
89 -263.565363 0.456E-03 0.231407 0.421E-02 0.003659 0.536E-04 32660.6549
|
|
90 -263.565347 0.452E-03 0.231254 0.417E-02 0.003657 0.531E-04 32686.2977
|
|
91 -263.565341 0.446E-03 0.231243 0.412E-02 0.003656 0.525E-04 32880.5787
|
|
92 -263.565345 0.441E-03 0.231186 0.407E-02 0.003658 0.519E-04 32993.0308
|
|
93 -263.565392 0.439E-03 0.231579 0.405E-02 0.003664 0.517E-04 33083.3705
|
|
95 -263.565480 0.435E-03 0.232236 0.399E-02 0.003675 0.513E-04 33210.7420
|
|
96 -263.565474 0.430E-03 0.232155 0.395E-02 0.003675 0.508E-04 33268.2947
|
|
97 -263.565518 0.428E-03 0.232479 0.392E-02 0.003681 0.506E-04 33435.2456
|
|
100 -263.565541 0.417E-03 0.232556 0.382E-02 0.003685 0.493E-04 33595.8054
|
|
101 -263.565537 0.413E-03 0.232450 0.378E-02 0.003686 0.489E-04 33776.5034
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.688743166751466E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.949089 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85088.568321 s ] [ CPU TIME: 4384781.019932 s ] <<<<< ..
|
|
|
|
* Number of generators 83885761
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.949100 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85090.366881 s ] [ CPU TIME: 4384782.818287 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885761
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9683082655352258
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.53705669
|
|
# PT2 -0.02848671 0.00040488
|
|
# rPT2 -0.02838202 0.00040339
|
|
#
|
|
# E+PT2 -263.56554340 0.00040488
|
|
# E+rPT2 -263.56543871 0.00040339
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.160736412812149E-003
|
|
E = -263.537056693848
|
|
Variance = 0.232317279867036 +/- 3.711912645747338E-003
|
|
PT norm = 6.073502421792113E-002 +/- 3.947193617906823E-004
|
|
PT2 = -2.848671050339101E-002 +/- 4.048818654079342E-004
|
|
rPT2 = -2.838201653384317E-002 +/- 4.033938491035440E-004
|
|
E+PT2 = -263.565543404351 +/- 4.048818654079342E-004
|
|
E+rPT2 = -263.565438710382 +/- 4.033938491035440E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.077957 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85125.074716 s ] [ CPU TIME: 4388419.503305 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 = 208.270293273480
|
|
Ven = -1030.62467237908
|
|
Vee = 295.400194033964
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.417128377786
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.078053 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85558.446575 s ] [ CPU TIME: 4443892.460208 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85558.467329 s ] [ CPU TIME: 4443895.091087 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85558.485295 s ] [ CPU TIME: 4443897.364307 s ] <<<<< ..
|
|
|
|
Wall time: 23:46:07
|
|
|