2902 lines
214 KiB
Plaintext
2902 lines
214 KiB
Plaintext
Master : irene4554
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Slaves : irene6093,irene5345,irene4556,irene5347,irene4577,irene6094,irene5346,irene5336,irene6071
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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 thiophene_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 22:41:59
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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 : thiophene_opt
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Task server running : tcp://10.131.4.15:41279
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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: 0.000289 s ] [ CPU TIME: 0.043442 s ] <<<<< ..
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* mo_num 94
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MO map initialized: 9970345
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018612 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041204 s ] [ CPU TIME: 0.272396 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047618 s ] [ CPU TIME: 1.084394 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 : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063430 s ] [ CPU TIME: 3.091586 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079688 s ] [ CPU TIME: 5.156760 s ] <<<<< ..
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AO map initialized : 12253725
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093512 s ] [ CPU TIME: 6.908958 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094421 s ] [ CPU TIME: 7.024914 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100743 s ] [ CPU TIME: 7.808862 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142701 s ] [ CPU TIME: 13.138223 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160098 s ] [ CPU TIME: 15.281371 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168915 s ] [ CPU TIME: 16.348207 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172637 s ] [ CPU TIME: 16.821522 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185527 s ] [ CPU TIME: 18.452048 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022026 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.271909 s ] [ CPU TIME: 25.290964 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022240 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.274529 s ] [ CPU TIME: 25.629369 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022301 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.278509 s ] [ CPU TIME: 26.135580 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.281555 s ] [ CPU TIME: 26.523227 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.284591 s ] [ CPU TIME: 26.909640 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.234796 -0.052169
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C 6.000000 0.000000 -1.234796 -0.052169
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C 6.000000 0.000000 0.711065 -1.313935
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C 6.000000 0.000000 -0.711065 -1.313935
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S 16.000000 0.000000 0.000000 1.149641
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H 1.000000 0.000000 2.270319 0.235893
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H 1.000000 0.000000 -2.270319 0.235893
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H 1.000000 0.000000 1.316382 -2.205444
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H 1.000000 0.000000 -1.316382 -2.205444
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0748 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 75.8041572570801 MB
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Number of AO integrals : 6444674
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cpu time : 413.371751000000 s
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wall time : 3.38730096817017 s ( x 122.035731363814 )
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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 : 0.125233 GB ] [ VIRT MEM : 8.953484 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.469861 s ] [ CPU TIME: 418.922425 s ] <<<<< ..
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Read mo_coef
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Buffers : 28.68890 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.741749 GB ] [ VIRT MEM : 11.602245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.649886 s ] [ CPU TIME: 431.292167 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.741749 GB ] [ VIRT MEM : 11.602245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.650780 s ] [ CPU TIME: 431.409789 s ] <<<<< ..
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38.38384 % in 2.72747015953064 s 189.867225646973 MB
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Molecular integrals provided:
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Size of MO map 189.867225646973 MB
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Number of MO integrals: 9970345
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cpu time : 324.997861000000 s
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wall time : 3.47536611557007 s ( x 93.5147118871792 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.950774 s ] [ CPU TIME: 744.625006 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.958377 s ] [ CPU TIME: 745.591518 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 10485760
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.989971 s ] [ CPU TIME: 749.604950 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.990784 s ] [ CPU TIME: 749.709138 s ] <<<<< ..
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* Dimension of the psi arrays 10485760
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.381699 GB ] [ VIRT MEM : 10.225079 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46.380900 s ] [ CPU TIME: 1170.335036 s ] <<<<< ..
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.526424 GB ] [ VIRT MEM : 10.382313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 57.434582 s ] [ CPU TIME: 1275.550984 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.526424 GB ] [ VIRT MEM : 10.382313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 57.435283 s ] [ CPU TIME: 1275.595240 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.526424 GB ] [ VIRT MEM : 10.382313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 57.436232 s ] [ CPU TIME: 1275.652699 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 562267
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* Number of unique beta determinants 562237
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 4.167126 GB ] [ VIRT MEM : 14.889645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.960227 s ] [ CPU TIME: 1818.630926 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 4.167126 GB ] [ VIRT MEM : 14.889645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.961027 s ] [ CPU TIME: 1818.707877 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 4.167126 GB ] [ VIRT MEM : 14.889645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.962650 s ] [ CPU TIME: 1818.860090 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.176949 GB ] [ VIRT MEM : 14.945129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 68.102074 s ] [ CPU TIME: 1836.556722 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.176949 GB ] [ VIRT MEM : 14.945129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 68.102796 s ] [ CPU TIME: 1836.654995 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.179844 GB ] [ VIRT MEM : 14.945129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 68.177369 s ] [ CPU TIME: 1846.199279 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 4.776695 GB ] [ VIRT MEM : 14.890041 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 189.382419 s ] [ CPU TIME: 2083.243981 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.776695 GB ] [ VIRT MEM : 14.890041 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 189.382679 s ] [ CPU TIME: 2083.283009 s ] <<<<< ..
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* Nuclear repulsion energy 202.7006506490766
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.776695 GB ] [ VIRT MEM : 14.890041 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 189.383821 s ] [ CPU TIME: 2083.426334 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 5.126369 GB ] [ VIRT MEM : 15.203033 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 189.751134 s ] [ CPU TIME: 2110.149258 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.127842 GB ] [ VIRT MEM : 15.203167 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 189.798882 s ] [ CPU TIME: 2113.086982 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.440044 s ] [ CPU TIME: 2175.529694 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.568722 s ] [ CPU TIME: 2175.530201 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.574630 s ] [ CPU TIME: 2175.530550 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.580839 s ] [ CPU TIME: 2175.530839 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.581535 s ] [ CPU TIME: 2175.531088 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.588342 s ] [ CPU TIME: 2175.531409 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.600530 s ] [ CPU TIME: 2175.531808 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.643470 s ] [ CPU TIME: 2175.532299 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 5.552151 GB ] [ VIRT MEM : 15.688995 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.706160 s ] [ CPU TIME: 2183.412048 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.552151 GB ] [ VIRT MEM : 15.688995 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.742291 s ] [ CPU TIME: 2188.006421 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.552151 GB ] [ VIRT MEM : 15.688995 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.754222 s ] [ CPU TIME: 2189.521222 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.852685 s ] [ CPU TIME: 2201.825456 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.989630 s ] [ CPU TIME: 2219.316680 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.990493 s ] [ CPU TIME: 2219.429452 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.991902 s ] [ CPU TIME: 2219.608353 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.992191 s ] [ CPU TIME: 2219.646201 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 10485760
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* Number of threads for diagonalization 128
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* Memory(Gb) 17.63894595205784
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -552.0068737377 0.002767 0.414E-10
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1 -552.0068737378 0.002767 0.145E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 12.882763 GB ] [ VIRT MEM : 29.091728 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 318.272101 s ] [ CPU TIME: 2831.964202 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.163971 GB ] [ VIRT MEM : 16.277260 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 318.590851 s ] [ CPU TIME: 2843.621689 s ] <<<<< ..
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* Energy of state 1 -552.0068737378479
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* S^2 of state 1 0.2767479846918976E-02
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* Saved determinants 10485760
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 5.832142 GB ] [ VIRT MEM : 15.955509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 384.864192 s ] [ CPU TIME: 3329.328043 s ] <<<<< ..
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* Number of generators 10485742
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 6.144962 GB ] [ VIRT MEM : 16.268501 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 385.245694 s ] [ CPU TIME: 3331.121886 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.161247 GB ] [ VIRT MEM : 16.268501 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 385.360995 s ] [ CPU TIME: 3345.852374 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.161247 GB ] [ VIRT MEM : 16.268501 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 385.368863 s ] [ CPU TIME: 3346.857456 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.623260 GB ] [ VIRT MEM : 15.679146 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 390.437733 s ] [ CPU TIME: 3479.428810 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485742
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.873337 GB ] [ VIRT MEM : 16.930630 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 390.967515 s ] [ CPU TIME: 3521.663976 s ] <<<<< ..
|
|
|
|
* Number of core MOs 9
|
|
* pt2_n_tasks_max 950
|
|
* PT2 Energy denominator -552.0068737378479
|
|
|
|
.. >>>>> [ RES MEM : 7.694599 GB ] [ VIRT MEM : 17.756153 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 395.156139 s ] [ CPU TIME: 3916.350527 s ] <<<<< ..
|
|
|
|
* Number of generators 10485742
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 7.772663 GB ] [ VIRT MEM : 17.834770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 395.290207 s ] [ CPU TIME: 3916.484404 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485742
|
|
* pt2_n_tasks_max 950
|
|
* Number of tasks 11050504
|
|
* Number of fragmented tasks 8498
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 49.07123547919095
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 85
|
|
Active MOs:
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 32.705597 GB ] [ VIRT MEM : 45.294426 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 420.873367 s ] [ CPU TIME: 4493.531190 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.819141 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 424.363313 s ] [ CPU TIME: 4850.380769 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.820904 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 424.364437 s ] [ CPU TIME: 4850.475227 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.822666 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 424.365683 s ] [ CPU TIME: 4850.575800 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.824177 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 424.366550 s ] [ CPU TIME: 4850.645434 s ] <<<<< ..
|
|
|
|
3 -552.038280 0.180E-02 0.207963 0.135E-01 0.004976 0.250E-03 929.6647
|
|
4 -552.038156 0.122E-02 0.207784 0.910E-02 0.004951 0.170E-03 1083.4185
|
|
5 -552.038031 0.929E-03 0.207599 0.688E-02 0.004922 0.132E-03 1221.1630
|
|
6 -552.038002 0.749E-03 0.206972 0.561E-02 0.004927 0.106E-03 1364.4937
|
|
7 -552.037700 0.702E-03 0.204052 0.560E-02 0.004897 0.938E-04 1457.2469
|
|
8 -552.037456 0.655E-03 0.201916 0.529E-02 0.004867 0.865E-04 1588.8232
|
|
9 -552.037770 0.660E-03 0.204634 0.542E-02 0.004904 0.853E-04 1708.1755
|
|
10 -552.037606 0.609E-03 0.203619 0.492E-02 0.004875 0.812E-04 1728.1637
|
|
11 -552.037793 0.581E-03 0.203982 0.443E-02 0.004924 0.889E-04 1748.5048
|
|
12 -552.037955 0.554E-03 0.205354 0.427E-02 0.004943 0.836E-04 1809.2212
|
|
13 -552.037984 0.510E-03 0.205220 0.392E-02 0.004953 0.773E-04 1832.1981
|
|
14 -552.037941 0.472E-03 0.204487 0.368E-02 0.004955 0.718E-04 1913.5623
|
|
15 -552.038007 0.443E-03 0.205504 0.356E-02 0.004960 0.669E-04 1962.0895
|
|
16 -552.037988 0.414E-03 0.205357 0.332E-02 0.004958 0.624E-04 1963.2082
|
|
17 -552.038049 0.393E-03 0.205610 0.313E-02 0.004969 0.596E-04 1991.2541
|
|
18 -552.037885 0.405E-03 0.204351 0.321E-02 0.004947 0.603E-04 2031.9515
|
|
19 -552.037664 0.446E-03 0.202828 0.342E-02 0.004914 0.663E-04 2095.5359
|
|
20 -552.037568 0.434E-03 0.201935 0.336E-02 0.004905 0.636E-04 2173.3751
|
|
21 -552.037472 0.425E-03 0.200946 0.336E-02 0.004897 0.609E-04 2197.8840
|
|
22 -552.037646 0.441E-03 0.202015 0.338E-02 0.004926 0.650E-04 2211.9616
|
|
23 -552.037690 0.424E-03 0.202392 0.325E-02 0.004931 0.623E-04 2233.9946
|
|
24 -552.037679 0.407E-03 0.202560 0.312E-02 0.004924 0.601E-04 2282.0909
|
|
25 -552.037701 0.391E-03 0.202731 0.300E-02 0.004927 0.578E-04 2295.9177
|
|
26 -552.037755 0.379E-03 0.203244 0.293E-02 0.004933 0.558E-04 2314.3720
|
|
27 -552.037587 0.402E-03 0.201957 0.310E-02 0.004910 0.584E-04 2380.2989
|
|
28 -552.037675 0.398E-03 0.202754 0.310E-02 0.004920 0.572E-04 2437.0003
|
|
29 -552.037601 0.390E-03 0.202108 0.305E-02 0.004911 0.557E-04 2465.6909
|
|
30 -552.037686 0.386E-03 0.202803 0.302E-02 0.004923 0.551E-04 2520.8526
|
|
31 -552.037716 0.375E-03 0.203009 0.293E-02 0.004927 0.534E-04 2544.1842
|
|
32 -552.037713 0.362E-03 0.202985 0.283E-02 0.004927 0.516E-04 2588.8554
|
|
33 -552.037803 0.363E-03 0.203816 0.287E-02 0.004938 0.514E-04 2622.4419
|
|
34 -552.037695 0.366E-03 0.203088 0.287E-02 0.004922 0.525E-04 2644.8956
|
|
35 -552.037754 0.361E-03 0.203439 0.281E-02 0.004931 0.518E-04 2675.5370
|
|
36 -552.037837 0.359E-03 0.203983 0.277E-02 0.004944 0.519E-04 2693.7119
|
|
37 -552.037729 0.365E-03 0.203101 0.283E-02 0.004930 0.524E-04 2712.9101
|
|
38 -552.037638 0.365E-03 0.202326 0.284E-02 0.004919 0.524E-04 2714.4906
|
|
39 -552.037590 0.359E-03 0.202056 0.278E-02 0.004910 0.518E-04 2737.9189
|
|
40 -552.037571 0.350E-03 0.202131 0.271E-02 0.004904 0.509E-04 2742.1116
|
|
41 -552.037634 0.349E-03 0.202908 0.277E-02 0.004906 0.499E-04 2782.2316
|
|
42 -552.037609 0.342E-03 0.202758 0.270E-02 0.004901 0.489E-04 2792.4924
|
|
43 -552.037579 0.335E-03 0.202591 0.265E-02 0.004896 0.480E-04 2833.0111
|
|
44 -552.037557 0.329E-03 0.202386 0.259E-02 0.004894 0.472E-04 2841.8719
|
|
45 -552.037629 0.329E-03 0.202905 0.259E-02 0.004903 0.471E-04 2859.5897
|
|
46 -552.037604 0.323E-03 0.202613 0.255E-02 0.004902 0.461E-04 2861.6632
|
|
47 -552.037653 0.319E-03 0.203068 0.252E-02 0.004906 0.453E-04 2892.7517
|
|
49 -552.037817 0.330E-03 0.204292 0.257E-02 0.004929 0.473E-04 2911.5994
|
|
50 -552.037759 0.328E-03 0.203773 0.257E-02 0.004922 0.468E-04 2942.2857
|
|
51 -552.037685 0.330E-03 0.203276 0.257E-02 0.004911 0.473E-04 2961.3595
|
|
53 -552.037636 0.328E-03 0.202914 0.255E-02 0.004903 0.470E-04 2985.4219
|
|
54 -552.037673 0.324E-03 0.203071 0.251E-02 0.004910 0.467E-04 3008.4253
|
|
55 -552.037623 0.322E-03 0.202644 0.250E-02 0.004905 0.462E-04 3010.3442
|
|
56 -552.037719 0.331E-03 0.203436 0.258E-02 0.004916 0.467E-04 3024.1636
|
|
58 -552.037748 0.320E-03 0.203774 0.252E-02 0.004918 0.451E-04 3043.4565
|
|
60 -552.037697 0.313E-03 0.203445 0.246E-02 0.004910 0.442E-04 3059.4775
|
|
61 -552.037725 0.309E-03 0.203669 0.243E-02 0.004914 0.436E-04 3073.2938
|
|
62 -552.037703 0.306E-03 0.203454 0.241E-02 0.004911 0.430E-04 3086.2661
|
|
63 -552.037791 0.314E-03 0.204000 0.243E-02 0.004926 0.450E-04 3108.2484
|
|
67 -552.037776 0.303E-03 0.203979 0.235E-02 0.004922 0.434E-04 3126.9426
|
|
68 -552.037784 0.298E-03 0.204041 0.232E-02 0.004923 0.427E-04 3144.6064
|
|
69 -552.037744 0.297E-03 0.203768 0.230E-02 0.004917 0.425E-04 3157.9770
|
|
71 -552.037701 0.292E-03 0.203366 0.227E-02 0.004913 0.415E-04 3185.0429
|
|
72 -552.037716 0.288E-03 0.203591 0.225E-02 0.004914 0.410E-04 3190.0566
|
|
73 -552.037685 0.287E-03 0.203393 0.223E-02 0.004908 0.409E-04 3200.7098
|
|
74 -552.037746 0.289E-03 0.203976 0.228E-02 0.004914 0.407E-04 3221.4636
|
|
75 -552.037723 0.286E-03 0.203911 0.225E-02 0.004909 0.405E-04 3225.3025
|
|
76 -552.037756 0.284E-03 0.204115 0.223E-02 0.004914 0.402E-04 3237.7462
|
|
77 -552.037799 0.283E-03 0.204363 0.221E-02 0.004921 0.403E-04 3254.8609
|
|
78 -552.037739 0.286E-03 0.203874 0.224E-02 0.004913 0.405E-04 3273.9718
|
|
80 -552.037817 0.294E-03 0.204406 0.228E-02 0.004925 0.415E-04 3315.0870
|
|
82 -552.037865 0.291E-03 0.204758 0.227E-02 0.004932 0.410E-04 3323.2223
|
|
84 -552.037905 0.286E-03 0.204920 0.222E-02 0.004940 0.405E-04 3334.9847
|
|
85 -552.037860 0.286E-03 0.204588 0.222E-02 0.004934 0.405E-04 3349.8373
|
|
86 -552.037863 0.283E-03 0.204558 0.219E-02 0.004935 0.400E-04 3373.5892
|
|
87 -552.037891 0.281E-03 0.204777 0.218E-02 0.004938 0.397E-04 3384.2412
|
|
89 -552.037835 0.277E-03 0.204344 0.215E-02 0.004931 0.392E-04 3398.5710
|
|
91 -552.037913 0.279E-03 0.204912 0.215E-02 0.004941 0.396E-04 3422.9598
|
|
92 -552.037906 0.277E-03 0.204817 0.213E-02 0.004941 0.392E-04 3432.9825
|
|
93 -552.037855 0.278E-03 0.204399 0.215E-02 0.004935 0.393E-04 3446.3732
|
|
95 -552.037842 0.274E-03 0.204250 0.211E-02 0.004934 0.387E-04 3461.4047
|
|
96 -552.037846 0.271E-03 0.204292 0.209E-02 0.004934 0.383E-04 3471.4336
|
|
97 -552.037870 0.270E-03 0.204472 0.208E-02 0.004938 0.380E-04 3493.4580
|
|
101 -552.037761 0.271E-03 0.203675 0.208E-02 0.004922 0.383E-04 3513.9487
|
|
103 -552.037746 0.266E-03 0.203546 0.205E-02 0.004920 0.376E-04 3531.7798
|
|
104 -552.037741 0.264E-03 0.203559 0.203E-02 0.004919 0.373E-04 3543.2845
|
|
105 -552.037783 0.265E-03 0.203907 0.204E-02 0.004924 0.373E-04 3568.5203
|
|
107 -552.037759 0.261E-03 0.203588 0.202E-02 0.004924 0.367E-04 3580.8822
|
|
109 -552.037725 0.259E-03 0.203363 0.200E-02 0.004918 0.365E-04 3596.0583
|
|
111 -552.037802 0.260E-03 0.203940 0.201E-02 0.004929 0.367E-04 3617.1297
|
|
113 -552.037787 0.256E-03 0.203825 0.197E-02 0.004927 0.361E-04 3629.4938
|
|
114 -552.037765 0.255E-03 0.203662 0.196E-02 0.004924 0.359E-04 3644.5915
|
|
115 -552.037743 0.252E-03 0.203475 0.194E-02 0.004921 0.356E-04 3660.6984
|
|
117 -552.037713 0.249E-03 0.203226 0.192E-02 0.004917 0.351E-04 3666.4971
|
|
118 -552.037705 0.247E-03 0.203142 0.190E-02 0.004917 0.348E-04 3667.6920
|
|
119 -552.037703 0.245E-03 0.203106 0.189E-02 0.004917 0.345E-04 3678.3916
|
|
120 -552.037670 0.245E-03 0.202863 0.189E-02 0.004912 0.345E-04 3693.3438
|
|
122 -552.037669 0.246E-03 0.202922 0.188E-02 0.004911 0.347E-04 3709.6892
|
|
123 -552.037685 0.244E-03 0.203041 0.187E-02 0.004913 0.345E-04 3733.3925
|
|
124 -552.037672 0.243E-03 0.202921 0.186E-02 0.004912 0.343E-04 3742.8131
|
|
125 -552.037673 0.241E-03 0.202926 0.185E-02 0.004912 0.341E-04 3763.9723
|
|
126 -552.037672 0.239E-03 0.202896 0.183E-02 0.004912 0.338E-04 3782.8606
|
|
127 -552.037639 0.240E-03 0.202645 0.184E-02 0.004908 0.338E-04 3792.5552
|
|
128 -552.037653 0.238E-03 0.202761 0.183E-02 0.004910 0.336E-04 3806.4800
|
|
130 -552.037651 0.236E-03 0.202708 0.181E-02 0.004910 0.333E-04 3811.7851
|
|
131 -552.037677 0.236E-03 0.202874 0.181E-02 0.004914 0.332E-04 3824.7320
|
|
133 -552.037709 0.235E-03 0.203057 0.179E-02 0.004920 0.331E-04 3830.4031
|
|
134 -552.037713 0.234E-03 0.203067 0.179E-02 0.004920 0.330E-04 3841.1764
|
|
135 -552.037738 0.233E-03 0.203238 0.178E-02 0.004924 0.329E-04 3853.6554
|
|
136 -552.037772 0.234E-03 0.203493 0.179E-02 0.004929 0.330E-04 3861.1189
|
|
137 -552.037745 0.234E-03 0.203301 0.178E-02 0.004925 0.330E-04 3878.8914
|
|
138 -552.037736 0.232E-03 0.203271 0.177E-02 0.004923 0.329E-04 3889.1702
|
|
139 -552.037746 0.231E-03 0.203355 0.176E-02 0.004924 0.326E-04 3902.3288
|
|
140 -552.037773 0.231E-03 0.203575 0.176E-02 0.004927 0.326E-04 3907.1510
|
|
141 -552.037763 0.230E-03 0.203498 0.175E-02 0.004926 0.324E-04 3910.9251
|
|
142 -552.037786 0.229E-03 0.203660 0.174E-02 0.004929 0.324E-04 3924.3917
|
|
143 -552.037780 0.227E-03 0.203643 0.173E-02 0.004928 0.322E-04 3939.0772
|
|
144 -552.037812 0.228E-03 0.203826 0.173E-02 0.004933 0.324E-04 3951.1810
|
|
146 -552.037835 0.226E-03 0.203930 0.171E-02 0.004938 0.323E-04 3959.9448
|
|
147 -552.037848 0.225E-03 0.204018 0.170E-02 0.004940 0.321E-04 3976.4388
|
|
149 -552.037829 0.223E-03 0.203916 0.168E-02 0.004936 0.319E-04 4001.0655
|
|
151 -552.037787 0.222E-03 0.203609 0.167E-02 0.004930 0.318E-04 4008.8758
|
|
152 -552.037784 0.220E-03 0.203606 0.166E-02 0.004929 0.316E-04 4025.0288
|
|
153 -552.037784 0.220E-03 0.203604 0.166E-02 0.004930 0.314E-04 4048.6536
|
|
154 -552.037762 0.219E-03 0.203447 0.165E-02 0.004926 0.314E-04 4059.0939
|
|
155 -552.037720 0.222E-03 0.203135 0.167E-02 0.004920 0.317E-04 4073.6810
|
|
156 -552.037727 0.221E-03 0.203159 0.166E-02 0.004922 0.315E-04 4091.4646
|
|
158 -552.037674 0.222E-03 0.202753 0.167E-02 0.004915 0.316E-04 4100.1080
|
|
159 -552.037646 0.222E-03 0.202559 0.167E-02 0.004910 0.317E-04 4106.7989
|
|
160 -552.037650 0.220E-03 0.202606 0.166E-02 0.004911 0.315E-04 4123.1435
|
|
162 -552.037622 0.219E-03 0.202372 0.165E-02 0.004908 0.313E-04 4135.4833
|
|
163 -552.037626 0.218E-03 0.202464 0.164E-02 0.004907 0.311E-04 4148.2078
|
|
165 -552.037592 0.218E-03 0.202213 0.165E-02 0.004902 0.311E-04 4167.5996
|
|
167 -552.037577 0.218E-03 0.202112 0.164E-02 0.004900 0.310E-04 4171.5172
|
|
168 -552.037594 0.217E-03 0.202248 0.164E-02 0.004902 0.309E-04 4184.7276
|
|
169 -552.037595 0.216E-03 0.202254 0.163E-02 0.004902 0.307E-04 4196.5729
|
|
170 -552.037590 0.214E-03 0.202284 0.162E-02 0.004900 0.306E-04 4203.3057
|
|
171 -552.037589 0.213E-03 0.202314 0.161E-02 0.004900 0.304E-04 4219.6333
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1094 -552.037349 0.853E-04 0.200087 0.637E-03 0.004876 0.122E-04 6972.2631
|
|
1102 -552.037348 0.849E-04 0.200063 0.633E-03 0.004876 0.122E-04 6978.5711
|
|
1104 -552.037345 0.847E-04 0.200039 0.632E-03 0.004876 0.121E-04 6983.0048
|
|
1105 -552.037348 0.847E-04 0.200055 0.632E-03 0.004876 0.121E-04 6984.2309
|
|
1107 -552.037347 0.846E-04 0.200061 0.631E-03 0.004876 0.121E-04 6986.5102
|
|
1109 -552.037363 0.841E-04 0.200182 0.629E-03 0.004878 0.120E-04 6993.7764
|
|
1122 -552.037371 0.835E-04 0.200258 0.624E-03 0.004879 0.120E-04 7006.0049
|
|
1126 -552.037372 0.833E-04 0.200263 0.623E-03 0.004879 0.119E-04 7016.4533
|
|
1133 -552.037372 0.830E-04 0.200261 0.621E-03 0.004879 0.119E-04 7019.7742
|
|
1139 -552.037371 0.827E-04 0.200247 0.618E-03 0.004879 0.118E-04 7026.8433
|
|
1143 -552.037369 0.826E-04 0.200227 0.618E-03 0.004879 0.118E-04 7030.7078
|
|
1147 -552.037365 0.824E-04 0.200199 0.617E-03 0.004878 0.118E-04 7035.2608
|
|
1153 -552.037371 0.823E-04 0.200244 0.615E-03 0.004879 0.118E-04 7041.8261
|
|
1163 -552.037371 0.819E-04 0.200243 0.613E-03 0.004879 0.117E-04 7057.4881
|
|
1168 -552.037372 0.819E-04 0.200240 0.613E-03 0.004880 0.117E-04 7066.6238
|
|
1174 -552.037375 0.816E-04 0.200260 0.610E-03 0.004880 0.117E-04 7068.5265
|
|
1179 -552.037370 0.816E-04 0.200214 0.609E-03 0.004879 0.117E-04 7074.5822
|
|
1183 -552.037373 0.815E-04 0.200242 0.609E-03 0.004880 0.117E-04 7078.5662
|
|
1184 -552.037375 0.814E-04 0.200253 0.608E-03 0.004880 0.117E-04 7080.4808
|
|
1187 -552.037380 0.814E-04 0.200287 0.608E-03 0.004881 0.117E-04 7087.1320
|
|
1192 -552.037373 0.812E-04 0.200224 0.607E-03 0.004880 0.116E-04 7089.2494
|
|
1203 -552.037378 0.807E-04 0.200262 0.603E-03 0.004881 0.115E-04 7090.8257
|
|
1204 -552.037378 0.806E-04 0.200261 0.603E-03 0.004881 0.115E-04 7104.4830
|
|
1212 -552.037369 0.803E-04 0.200191 0.600E-03 0.004880 0.115E-04 7112.5291
|
|
1214 -552.037370 0.802E-04 0.200205 0.599E-03 0.004880 0.115E-04 7115.0046
|
|
1216 -552.037367 0.801E-04 0.200189 0.599E-03 0.004879 0.115E-04 7116.8652
|
|
1221 -552.037360 0.799E-04 0.200134 0.597E-03 0.004878 0.115E-04 7123.0891
|
|
1225 -552.037360 0.797E-04 0.200142 0.596E-03 0.004878 0.114E-04 7127.2577
|
|
1227 -552.037360 0.796E-04 0.200155 0.595E-03 0.004878 0.114E-04 7128.8412
|
|
1232 -552.037364 0.793E-04 0.200179 0.593E-03 0.004879 0.114E-04 7136.8481
|
|
1245 -552.037367 0.780E-04 0.200198 0.584E-03 0.004879 0.112E-04 7138.6871
|
|
1246 -552.037367 0.779E-04 0.200202 0.583E-03 0.004879 0.111E-04 7152.0978
|
|
1247 -552.037363 0.779E-04 0.200175 0.584E-03 0.004879 0.112E-04 7153.1616
|
|
1254 -552.037366 0.778E-04 0.200192 0.582E-03 0.004879 0.111E-04 7160.7875
|
|
1255 -552.037365 0.778E-04 0.200188 0.582E-03 0.004879 0.111E-04 7163.5055
|
|
1257 -552.037361 0.777E-04 0.200160 0.582E-03 0.004878 0.111E-04 7168.5069
|
|
1263 -552.037357 0.775E-04 0.200136 0.580E-03 0.004878 0.111E-04 7171.0711
|
|
1268 -552.037350 0.774E-04 0.200083 0.579E-03 0.004877 0.111E-04 7174.3661
|
|
1269 -552.037351 0.774E-04 0.200094 0.579E-03 0.004877 0.111E-04 7178.1304
|
|
1276 -552.037347 0.772E-04 0.200060 0.577E-03 0.004876 0.110E-04 7188.3993
|
|
1291 -552.037363 0.768E-04 0.200170 0.574E-03 0.004879 0.110E-04 7200.9707
|
|
1299 -552.037367 0.764E-04 0.200195 0.572E-03 0.004879 0.109E-04 7207.3677
|
|
1301 -552.037365 0.764E-04 0.200181 0.571E-03 0.004879 0.109E-04 7210.1832
|
|
1306 -552.037364 0.762E-04 0.200163 0.570E-03 0.004879 0.109E-04 7216.1888
|
|
1309 -552.037364 0.761E-04 0.200175 0.569E-03 0.004879 0.109E-04 7221.4096
|
|
1313 -552.037360 0.760E-04 0.200149 0.568E-03 0.004878 0.109E-04 7223.4172
|
|
1317 -552.037354 0.759E-04 0.200092 0.567E-03 0.004877 0.109E-04 7225.1946
|
|
1324 -552.037350 0.755E-04 0.200063 0.565E-03 0.004877 0.108E-04 7233.1470
|
|
1327 -552.037347 0.755E-04 0.200034 0.565E-03 0.004877 0.108E-04 7235.8222
|
|
1339 -552.037356 0.752E-04 0.200109 0.562E-03 0.004878 0.108E-04 7248.9547
|
|
1340 -552.037350 0.754E-04 0.200065 0.563E-03 0.004877 0.108E-04 7250.7632
|
|
1345 -552.037350 0.752E-04 0.200067 0.561E-03 0.004877 0.108E-04 7260.6940
|
|
1354 -552.037356 0.749E-04 0.200098 0.560E-03 0.004878 0.107E-04 7268.8955
|
|
1362 -552.037347 0.747E-04 0.200039 0.558E-03 0.004877 0.107E-04 7270.6796
|
|
1372 -552.037345 0.744E-04 0.200029 0.556E-03 0.004876 0.107E-04 7280.2418
|
|
1375 -552.037366 0.740E-04 0.200192 0.553E-03 0.004879 0.106E-04 7284.7777
|
|
1406 -552.037374 0.732E-04 0.200254 0.547E-03 0.004880 0.105E-04 7294.2469
|
|
1411 -552.037385 0.732E-04 0.200323 0.546E-03 0.004882 0.105E-04 7303.5489
|
|
1430 -552.037405 0.731E-04 0.200486 0.546E-03 0.004884 0.105E-04 7305.3798
|
|
1451 -552.037409 0.725E-04 0.200536 0.541E-03 0.004885 0.104E-04 7312.4556
|
|
1454 -552.037409 0.724E-04 0.200532 0.541E-03 0.004885 0.104E-04 7318.1310
|
|
1459 -552.037412 0.722E-04 0.200556 0.539E-03 0.004885 0.104E-04 7323.5068
|
|
1481 -552.037414 0.716E-04 0.200576 0.535E-03 0.004885 0.103E-04 7338.3027
|
|
1516 -552.037402 0.706E-04 0.200486 0.526E-03 0.004884 0.101E-04 7340.1573
|
|
1538 -552.037400 0.697E-04 0.200493 0.521E-03 0.004883 0.998E-05 7349.3372
|
|
1543 -552.037399 0.695E-04 0.200486 0.519E-03 0.004883 0.995E-05 7352.9583
|
|
1562 -552.037394 0.692E-04 0.200449 0.517E-03 0.004882 0.990E-05 7356.3827
|
|
1577 -552.037411 0.692E-04 0.200586 0.518E-03 0.004884 0.989E-05 7368.7353
|
|
1623 -552.037421 0.681E-04 0.200656 0.509E-03 0.004886 0.974E-05 7371.2161
|
|
1627 -552.037422 0.680E-04 0.200667 0.509E-03 0.004886 0.972E-05 7390.2678
|
|
1658 -552.037433 0.676E-04 0.200748 0.507E-03 0.004887 0.967E-05 7395.7012
|
|
1668 -552.037434 0.674E-04 0.200771 0.505E-03 0.004887 0.963E-05 7404.2620
|
|
1707 -552.037432 0.665E-04 0.200759 0.499E-03 0.004887 0.950E-05 7415.2382
|
|
1709 -552.037434 0.665E-04 0.200770 0.498E-03 0.004887 0.950E-05 7422.9059
|
|
1754 -552.037470 0.658E-04 0.201050 0.493E-03 0.004892 0.938E-05 7433.7222
|
|
1763 -552.037469 0.657E-04 0.201039 0.492E-03 0.004892 0.936E-05 7440.7418
|
|
1777 -552.037461 0.654E-04 0.200969 0.490E-03 0.004891 0.933E-05 7445.9441
|
|
1794 -552.037460 0.650E-04 0.200974 0.488E-03 0.004891 0.927E-05 7448.5724
|
|
1799 -552.037462 0.651E-04 0.200995 0.488E-03 0.004891 0.927E-05 7451.2428
|
|
1829 -552.037471 0.646E-04 0.201051 0.484E-03 0.004892 0.920E-05 7462.9734
|
|
1831 -552.037467 0.646E-04 0.201024 0.484E-03 0.004892 0.920E-05 7464.0586
|
|
1849 -552.037473 0.642E-04 0.201063 0.481E-03 0.004893 0.915E-05 7476.0465
|
|
1875 -552.037480 0.637E-04 0.201136 0.478E-03 0.004893 0.909E-05 7480.4459
|
|
1893 -552.037470 0.634E-04 0.201050 0.475E-03 0.004892 0.904E-05 7491.3929
|
|
1906 -552.037461 0.633E-04 0.200981 0.474E-03 0.004891 0.902E-05 7498.2320
|
|
1922 -552.037464 0.629E-04 0.201006 0.472E-03 0.004891 0.897E-05 7508.2867
|
|
1952 -552.037462 0.611E-04 0.200986 0.459E-03 0.004891 0.871E-05 7509.3273
|
|
1953 -552.037462 0.611E-04 0.200985 0.459E-03 0.004891 0.870E-05 7530.4948
|
|
2052 -552.037447 0.598E-04 0.200882 0.450E-03 0.004889 0.852E-05 7533.6200
|
|
2067 -552.037444 0.596E-04 0.200859 0.448E-03 0.004888 0.848E-05 7534.9082
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.888288444882641E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 9.523777 GB ] [ VIRT MEM : 20.260021 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7969.570120 s ] [ CPU TIME: 963447.262618 s ] <<<<< ..
|
|
|
|
* Number of generators 10485742
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 9.679932 GB ] [ VIRT MEM : 20.417255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7969.791707 s ] [ CPU TIME: 963447.484059 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485742
|
|
* pt2_n_tasks_max 950
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9575320616590290
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -552.00687374
|
|
# PT2 -0.03056809 0.00005955
|
|
# rPT2 -0.03041939 0.00005926
|
|
#
|
|
# E+PT2 -552.03744183 0.00005955
|
|
# E+rPT2 -552.03729313 0.00005926
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.767479846918976E-003
|
|
E = -552.006873737848
|
|
Variance = 0.200838698811329 +/- 4.478195306850826E-004
|
|
PT norm = 6.991629598943755E-002 +/- 6.059049826081831E-005
|
|
PT2 = -3.056808716954206E-002 +/- 5.954637728297665E-005
|
|
rPT2 = -3.041938842460566E-002 +/- 5.925671337570049E-005
|
|
E+PT2 = -552.037441825017 +/- 5.954637728297665E-005
|
|
E+rPT2 = -552.037293126273 +/- 5.925671337570049E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.070736 GB ] [ VIRT MEM : 20.420990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7973.341558 s ] [ CPU TIME: 963820.405591 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 = 202.700650649077
|
|
Ven = -1710.68293783217
|
|
Vee = 403.936804157648
|
|
Vecp = 0.000000000000000E+000
|
|
T = 552.038609287594
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.067009 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7980.004098 s ] [ CPU TIME: 964664.166452 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.067028 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7980.083534 s ] [ CPU TIME: 964674.253405 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.067028 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7980.112087 s ] [ CPU TIME: 964677.869492 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.067032 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7980.178690 s ] [ CPU TIME: 964686.302477 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 960631
|
|
* Number of unique beta determinants 960087
|
|
* Saved determinants 20971520
|
|
|
|
.. >>>>> [ RES MEM : 13.690739 GB ] [ VIRT MEM : 24.045395 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8627.609818 s ] [ CPU TIME: 967888.787609 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20971520
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 34.41743230819702
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -552.0068737378 0.002767 0.119E-02
|
|
1 -552.0136227622 0.002308 0.968E-04
|
|
2 -552.0137638052 0.002320 0.871E-05
|
|
3 -552.0137846481 0.002333 0.183E-05
|
|
4 -552.0137902290 0.002336 0.422E-06
|
|
5 -552.0137916096 0.002333 0.890E-07
|
|
6 -552.0137919047 0.002332 0.204E-07
|
|
7 -552.0137919754 0.002332 0.476E-08
|
|
8 -552.0137919919 0.002332 0.107E-08
|
|
9 -552.0137919956 0.002332 0.256E-09
|
|
10 -552.0137919964 0.002332 0.595E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.613598 GB ] [ VIRT MEM : 49.674892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11718.049018 s ] [ CPU TIME: 981698.150564 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.582367 GB ] [ VIRT MEM : 23.891182 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11720.363063 s ] [ CPU TIME: 981700.449034 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -552.0137919964459
|
|
* S^2 of state 1 0.2332393251026252E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 13.566128 GB ] [ VIRT MEM : 23.876530 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12211.887832 s ] [ CPU TIME: 982569.858507 s ] <<<<< ..
|
|
|
|
* Number of generators 20971444
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.747631 GB ] [ VIRT MEM : 24.213509 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12223.838088 s ] [ CPU TIME: 982828.499553 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971444
|
|
* pt2_n_tasks_max 950
|
|
* PT2 Energy denominator -552.0137919964459
|
|
|
|
.. >>>>> [ RES MEM : 16.716743 GB ] [ VIRT MEM : 27.139534 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12238.104222 s ] [ CPU TIME: 983977.555879 s ] <<<<< ..
|
|
|
|
* Number of generators 20971444
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 16.716846 GB ] [ VIRT MEM : 27.139534 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12238.510721 s ] [ CPU TIME: 983977.962202 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971444
|
|
* pt2_n_tasks_max 950
|
|
* Number of tasks 21514912
|
|
* Number of fragmented tasks 8652
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 50.21459285125136
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -552.037725 0.166E-02 0.161711 0.127E-01 0.003717 0.222E-03 1760.9798
|
|
4 -552.038307 0.128E-02 0.167396 0.105E-01 0.003770 0.159E-03 2102.6850
|
|
5 -552.038041 0.101E-02 0.166404 0.805E-02 0.003715 0.134E-03 2377.7640
|
|
6 -552.038267 0.846E-03 0.166872 0.650E-02 0.003773 0.124E-03 2665.0360
|
|
7 -552.038949 0.100E-02 0.172073 0.769E-02 0.003867 0.143E-03 2825.8002
|
|
8 -552.038431 0.102E-02 0.167817 0.798E-02 0.003804 0.138E-03 3079.5707
|
|
9 -552.038615 0.912E-03 0.168889 0.709E-02 0.003840 0.127E-03 3291.1613
|
|
10 -552.038805 0.836E-03 0.169536 0.635E-02 0.003882 0.122E-03 3351.4231
|
|
11 -552.038637 0.774E-03 0.168604 0.580E-02 0.003856 0.113E-03 3400.2771
|
|
12 -552.038728 0.711E-03 0.168936 0.530E-02 0.003876 0.105E-03 3480.4239
|
|
13 -552.038972 0.699E-03 0.170977 0.529E-02 0.003908 0.102E-03 3537.7449
|
|
14 -552.038839 0.661E-03 0.169812 0.504E-02 0.003893 0.954E-04 3692.9684
|
|
15 -552.039003 0.637E-03 0.171728 0.507E-02 0.003904 0.895E-04 3799.2050
|
|
16 -552.038900 0.604E-03 0.170945 0.480E-02 0.003889 0.848E-04 3802.4697
|
|
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|
|
1344 -552.039487 0.830E-04 0.174344 0.636E-03 0.003978 0.116E-04 13617.8865
|
|
1350 -552.039488 0.829E-04 0.174346 0.635E-03 0.003979 0.116E-04 13626.9740
|
|
1359 -552.039494 0.827E-04 0.174402 0.633E-03 0.003979 0.115E-04 13640.5582
|
|
1362 -552.039491 0.826E-04 0.174378 0.632E-03 0.003979 0.115E-04 13645.0110
|
|
1369 -552.039492 0.822E-04 0.174390 0.630E-03 0.003979 0.115E-04 13660.1980
|
|
1373 -552.039489 0.820E-04 0.174366 0.628E-03 0.003979 0.114E-04 13669.3627
|
|
1374 -552.039492 0.820E-04 0.174389 0.628E-03 0.003979 0.114E-04 13671.4782
|
|
1379 -552.039489 0.818E-04 0.174374 0.626E-03 0.003978 0.114E-04 13681.9366
|
|
1386 -552.039479 0.815E-04 0.174298 0.624E-03 0.003977 0.114E-04 13695.6883
|
|
1390 -552.039479 0.814E-04 0.174298 0.623E-03 0.003977 0.114E-04 13697.8873
|
|
1392 -552.039479 0.814E-04 0.174296 0.623E-03 0.003977 0.113E-04 13705.0233
|
|
1397 -552.039483 0.811E-04 0.174329 0.621E-03 0.003978 0.113E-04 13720.2662
|
|
1404 -552.039488 0.805E-04 0.174368 0.617E-03 0.003978 0.112E-04 13725.7615
|
|
1409 -552.039486 0.803E-04 0.174368 0.615E-03 0.003978 0.112E-04 13731.7798
|
|
1428 -552.039491 0.799E-04 0.174407 0.612E-03 0.003978 0.111E-04 13747.5532
|
|
1439 -552.039495 0.794E-04 0.174435 0.609E-03 0.003979 0.111E-04 13750.4182
|
|
1442 -552.039490 0.793E-04 0.174400 0.608E-03 0.003978 0.111E-04 13755.0179
|
|
1457 -552.039500 0.789E-04 0.174460 0.605E-03 0.003980 0.110E-04 13771.5459
|
|
1474 -552.039502 0.785E-04 0.174475 0.600E-03 0.003980 0.109E-04 13784.2413
|
|
1478 -552.039508 0.783E-04 0.174513 0.599E-03 0.003981 0.109E-04 13793.6128
|
|
1506 -552.039516 0.777E-04 0.174571 0.595E-03 0.003982 0.108E-04 13804.9443
|
|
1516 -552.039513 0.774E-04 0.174552 0.593E-03 0.003982 0.108E-04 13823.2795
|
|
1544 -552.039488 0.766E-04 0.174364 0.587E-03 0.003978 0.107E-04 13834.1980
|
|
1555 -552.039489 0.764E-04 0.174358 0.585E-03 0.003979 0.107E-04 13836.0467
|
|
1580 -552.039492 0.754E-04 0.174350 0.577E-03 0.003980 0.105E-04 13864.4246
|
|
1598 -552.039485 0.749E-04 0.174308 0.574E-03 0.003979 0.104E-04 13869.6107
|
|
1611 -552.039486 0.747E-04 0.174329 0.572E-03 0.003978 0.104E-04 13879.9704
|
|
1626 -552.039489 0.742E-04 0.174355 0.569E-03 0.003979 0.103E-04 13896.0525
|
|
1649 -552.039501 0.736E-04 0.174444 0.564E-03 0.003980 0.103E-04 13905.0298
|
|
1652 -552.039502 0.736E-04 0.174453 0.564E-03 0.003980 0.103E-04 13917.5681
|
|
1665 -552.039500 0.733E-04 0.174442 0.562E-03 0.003980 0.102E-04 13928.4432
|
|
1710 -552.039503 0.723E-04 0.174466 0.553E-03 0.003981 0.101E-04 13955.9888
|
|
1731 -552.039504 0.718E-04 0.174456 0.549E-03 0.003981 0.100E-04 13962.8156
|
|
1755 -552.039490 0.712E-04 0.174340 0.545E-03 0.003979 0.994E-05 13985.9184
|
|
1767 -552.039494 0.709E-04 0.174382 0.543E-03 0.003980 0.990E-05 14002.1125
|
|
1784 -552.039496 0.698E-04 0.174389 0.535E-03 0.003980 0.972E-05 14009.0926
|
|
1800 -552.039494 0.694E-04 0.174375 0.532E-03 0.003980 0.966E-05 14022.6459
|
|
1836 -552.039485 0.683E-04 0.174299 0.524E-03 0.003979 0.951E-05 14046.8642
|
|
1841 -552.039482 0.682E-04 0.174275 0.523E-03 0.003978 0.949E-05 14049.5368
|
|
1880 -552.039471 0.675E-04 0.174188 0.518E-03 0.003977 0.940E-05 14077.9360
|
|
1899 -552.039470 0.672E-04 0.174185 0.515E-03 0.003977 0.936E-05 14085.0006
|
|
1903 -552.039468 0.671E-04 0.174167 0.515E-03 0.003976 0.934E-05 14092.6749
|
|
1913 -552.039466 0.668E-04 0.174157 0.513E-03 0.003976 0.930E-05 14099.2002
|
|
1922 -552.039466 0.667E-04 0.174154 0.512E-03 0.003976 0.929E-05 14107.9572
|
|
1959 -552.039471 0.661E-04 0.174206 0.507E-03 0.003977 0.920E-05 14123.8411
|
|
1970 -552.039472 0.658E-04 0.174219 0.506E-03 0.003977 0.916E-05 14132.2219
|
|
1974 -552.039474 0.658E-04 0.174239 0.505E-03 0.003977 0.915E-05 14156.0198
|
|
2016 -552.039487 0.640E-04 0.174312 0.492E-03 0.003979 0.891E-05 14162.4391
|
|
2028 -552.039484 0.639E-04 0.174295 0.491E-03 0.003978 0.889E-05 14172.4508
|
|
2040 -552.039481 0.636E-04 0.174271 0.488E-03 0.003978 0.884E-05 14184.4522
|
|
2049 -552.039483 0.634E-04 0.174297 0.487E-03 0.003978 0.882E-05 14188.7041
|
|
2059 -552.039486 0.633E-04 0.174309 0.486E-03 0.003979 0.881E-05 14192.0135
|
|
2083 -552.039494 0.629E-04 0.174363 0.482E-03 0.003980 0.875E-05 14208.7099
|
|
2096 -552.039498 0.629E-04 0.174379 0.483E-03 0.003981 0.877E-05 14222.1756
|
|
2113 -552.039507 0.627E-04 0.174451 0.481E-03 0.003982 0.872E-05 14227.8305
|
|
2131 -552.039500 0.622E-04 0.174392 0.477E-03 0.003981 0.866E-05 14242.4626
|
|
2140 -552.039500 0.621E-04 0.174389 0.476E-03 0.003981 0.864E-05 14249.1632
|
|
2155 -552.039500 0.618E-04 0.174397 0.474E-03 0.003981 0.860E-05 14261.6223
|
|
2173 -552.039503 0.616E-04 0.174428 0.473E-03 0.003981 0.857E-05 14273.4563
|
|
2179 -552.039503 0.615E-04 0.174414 0.472E-03 0.003981 0.855E-05 14278.3298
|
|
2184 -552.039497 0.614E-04 0.174371 0.471E-03 0.003981 0.855E-05 14290.6326
|
|
2209 -552.039493 0.611E-04 0.174347 0.469E-03 0.003980 0.850E-05 14294.4382
|
|
2231 -552.039489 0.607E-04 0.174314 0.466E-03 0.003980 0.846E-05 14314.9692
|
|
2261 -552.039494 0.603E-04 0.174361 0.462E-03 0.003980 0.839E-05 14333.1280
|
|
2288 -552.039502 0.598E-04 0.174425 0.459E-03 0.003981 0.833E-05 14352.3061
|
|
2306 -552.039507 0.595E-04 0.174469 0.457E-03 0.003982 0.829E-05 14360.2208
|
|
2312 -552.039499 0.586E-04 0.174427 0.450E-03 0.003980 0.815E-05 14364.3217
|
|
2321 -552.039496 0.585E-04 0.174404 0.449E-03 0.003980 0.814E-05 14382.3501
|
|
2339 -552.039500 0.582E-04 0.174436 0.447E-03 0.003980 0.811E-05 14391.0409
|
|
2371 -552.039515 0.580E-04 0.174541 0.445E-03 0.003982 0.807E-05 14401.6192
|
|
2373 -552.039516 0.579E-04 0.174550 0.445E-03 0.003983 0.807E-05 14408.2772
|
|
2396 -552.039517 0.577E-04 0.174557 0.443E-03 0.003983 0.804E-05 14427.4589
|
|
2427 -552.039517 0.573E-04 0.174552 0.440E-03 0.003983 0.799E-05 14445.0556
|
|
2440 -552.039516 0.572E-04 0.174556 0.438E-03 0.003983 0.796E-05 14446.7189
|
|
2446 -552.039513 0.571E-04 0.174526 0.438E-03 0.003982 0.796E-05 14449.1128
|
|
2458 -552.039517 0.570E-04 0.174550 0.437E-03 0.003983 0.794E-05 14457.8107
|
|
2472 -552.039519 0.568E-04 0.174561 0.436E-03 0.003983 0.792E-05 14474.7013
|
|
2486 -552.039522 0.566E-04 0.174587 0.434E-03 0.003983 0.789E-05 14481.8538
|
|
2502 -552.039524 0.565E-04 0.174607 0.433E-03 0.003984 0.787E-05 14491.2419
|
|
2512 -552.039519 0.563E-04 0.174569 0.432E-03 0.003983 0.785E-05 14492.5676
|
|
2528 -552.039517 0.561E-04 0.174553 0.430E-03 0.003983 0.782E-05 14515.7081
|
|
2543 -552.039518 0.561E-04 0.174565 0.430E-03 0.003983 0.781E-05 14520.1200
|
|
2570 -552.039520 0.557E-04 0.174581 0.427E-03 0.003983 0.776E-05 14531.2243
|
|
2573 -552.039520 0.556E-04 0.174584 0.427E-03 0.003983 0.775E-05 14543.8191
|
|
2591 -552.039520 0.553E-04 0.174587 0.424E-03 0.003983 0.771E-05 14551.8864
|
|
2617 -552.039528 0.551E-04 0.174645 0.422E-03 0.003984 0.767E-05 14558.9160
|
|
2628 -552.039524 0.549E-04 0.174612 0.421E-03 0.003984 0.765E-05 14567.2839
|
|
2643 -552.039526 0.547E-04 0.174636 0.420E-03 0.003984 0.763E-05 14577.5395
|
|
2682 -552.039532 0.531E-04 0.174651 0.409E-03 0.003985 0.738E-05 14602.0280
|
|
2689 -552.039533 0.530E-04 0.174656 0.408E-03 0.003986 0.737E-05 14610.6835
|
|
2707 -552.039528 0.528E-04 0.174615 0.407E-03 0.003985 0.734E-05 14616.7668
|
|
2711 -552.039530 0.528E-04 0.174630 0.406E-03 0.003985 0.733E-05 14629.2533
|
|
2726 -552.039530 0.526E-04 0.174623 0.405E-03 0.003985 0.731E-05 14630.5194
|
|
2739 -552.039528 0.525E-04 0.174607 0.404E-03 0.003985 0.730E-05 14635.6645
|
|
2751 -552.039526 0.524E-04 0.174596 0.403E-03 0.003985 0.728E-05 14652.3392
|
|
2764 -552.039522 0.522E-04 0.174579 0.402E-03 0.003984 0.726E-05 14662.0987
|
|
2780 -552.039521 0.520E-04 0.174570 0.401E-03 0.003984 0.723E-05 14673.5205
|
|
2818 -552.039523 0.516E-04 0.174581 0.398E-03 0.003984 0.718E-05 14687.8396
|
|
2833 -552.039519 0.515E-04 0.174540 0.396E-03 0.003984 0.716E-05 14696.2059
|
|
2844 -552.039520 0.513E-04 0.174552 0.395E-03 0.003984 0.713E-05 14707.4351
|
|
2845 -552.039520 0.513E-04 0.174554 0.395E-03 0.003984 0.713E-05 14750.9831
|
|
2964 -552.039510 0.501E-04 0.174477 0.386E-03 0.003982 0.697E-05 14753.7182
|
|
2966 -552.039511 0.501E-04 0.174490 0.386E-03 0.003983 0.697E-05 14755.7758
|
|
2973 -552.039512 0.501E-04 0.174499 0.386E-03 0.003983 0.696E-05 14757.8471
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.982610517493407E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 15.355415 GB ] [ VIRT MEM : 26.619396 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27082.931754 s ] [ CPU TIME: 2861897.975826 s ] <<<<< ..
|
|
|
|
* Number of generators 20971444
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.355427 GB ] [ VIRT MEM : 26.619396 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27083.402543 s ] [ CPU TIME: 2861898.445622 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971444
|
|
* pt2_n_tasks_max 950
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9643399027225997
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -552.01379200
|
|
# PT2 -0.02572053 0.00004994
|
|
# rPT2 -0.02561850 0.00004974
|
|
#
|
|
# E+PT2 -552.03951253 0.00004994
|
|
# E+rPT2 -552.03941050 0.00004974
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.332393251026252E-003
|
|
E = -552.013791996446
|
|
Variance = 0.174506751023171 +/- 3.846657585890677E-004
|
|
PT norm = 6.310792753286552E-002 +/- 5.499161630509184E-005
|
|
PT2 = -2.572052949403382E-002 +/- 4.994036773704432E-005
|
|
rPT2 = -2.561850098257819E-002 +/- 4.974226367457005E-005
|
|
E+PT2 = -552.039512525940 +/- 4.994036773704432E-005
|
|
E+rPT2 = -552.039410497428 +/- 4.974226367457005E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 202.700650649077
|
|
Ven = -1710.67666497656
|
|
Vee = 403.914336194108
|
|
Vecp = 0.000000000000000E+000
|
|
T = 552.047886136931
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0304 -552.05070922
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1648303
|
|
* Number of unique beta determinants 1648854
|
|
* Saved determinants 41943040
|
|
|
|
.. >>>>> [ RES MEM : 21.790916 GB ] [ VIRT MEM : 32.498169 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28502.645519 s ] [ CPU TIME: 2871208.070354 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 41943040
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 67.40486943349242
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -552.0137919964 0.002332 0.989E-03
|
|
1 -552.0196165266 0.001919 0.562E-04
|
|
2 -552.0197312346 0.001927 0.506E-05
|
|
3 -552.0197476538 0.001939 0.126E-05
|
|
4 -552.0197524261 0.001941 0.333E-06
|
|
5 -552.0197536281 0.001938 0.762E-07
|
|
6 -552.0197538968 0.001938 0.186E-07
|
|
7 -552.0197539627 0.001938 0.458E-08
|
|
8 -552.0197539782 0.001938 0.105E-08
|
|
9 -552.0197539818 0.001938 0.254E-09
|
|
10 -552.0197539827 0.001939 0.603E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 65.551285 GB ] [ VIRT MEM : 83.769276 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38370.423168 s ] [ CPU TIME: 2899812.164275 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.488842 GB ] [ VIRT MEM : 32.204315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38374.445031 s ] [ CPU TIME: 2899816.165240 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -552.0197539827352
|
|
* S^2 of state 1 0.1938511129396290E-02
|
|
* Saved determinants 41943040
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 21.483028 GB ] [ VIRT MEM : 32.204315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38662.612587 s ] [ CPU TIME: 2901726.619047 s ] <<<<< ..
|
|
|
|
* Number of generators 41942848
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 22.563812 GB ] [ VIRT MEM : 33.164051 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38687.923915 s ] [ CPU TIME: 2902110.207088 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942848
|
|
* pt2_n_tasks_max 950
|
|
* PT2 Energy denominator -552.0197539827352
|
|
|
|
.. >>>>> [ RES MEM : 28.843842 GB ] [ VIRT MEM : 39.351349 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38713.280841 s ] [ CPU TIME: 2903876.062112 s ] <<<<< ..
|
|
|
|
* Number of generators 41942848
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 28.843842 GB ] [ VIRT MEM : 39.351349 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38714.271879 s ] [ CPU TIME: 2903877.051960 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942848
|
|
* pt2_n_tasks_max 950
|
|
* Number of tasks 42502456
|
|
* Number of fragmented tasks 9272
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 52.50130759537220
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -552.043216 0.489E-03 0.162622 0.365E-02 0.003543 0.687E-04 3452.9337
|
|
4 -552.043540 0.484E-03 0.165717 0.419E-02 0.003575 0.584E-04 4104.2819
|
|
5 -552.043093 0.602E-03 0.162091 0.500E-02 0.003515 0.781E-04 4684.9162
|
|
6 -552.042273 0.991E-03 0.156751 0.691E-02 0.003387 0.149E-03 5264.2338
|
|
7 -552.042182 0.835E-03 0.156215 0.581E-02 0.003372 0.126E-03 5682.3844
|
|
8 -552.041788 0.826E-03 0.153562 0.570E-02 0.003314 0.124E-03 6193.9952
|
|
9 -552.041594 0.752E-03 0.152167 0.520E-02 0.003285 0.113E-03 6547.7273
|
|
10 -552.041633 0.671E-03 0.152552 0.465E-02 0.003289 0.101E-03 6628.1876
|
|
11 -552.041798 0.629E-03 0.153052 0.423E-02 0.003325 0.979E-04 6697.8808
|
|
12 -552.041582 0.614E-03 0.151325 0.425E-02 0.003298 0.933E-04 6922.6108
|
|
13 -552.041972 0.689E-03 0.154491 0.506E-02 0.003348 0.998E-04 6998.5604
|
|
14 -552.042208 0.680E-03 0.156239 0.500E-02 0.003381 0.981E-04 7286.4621
|
|
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1135 -552.041170 0.844E-04 0.149794 0.652E-03 0.003216 0.117E-04 26516.2096
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1136 -552.041173 0.844E-04 0.149820 0.652E-03 0.003216 0.117E-04 26528.0746
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1146 -552.041165 0.837E-04 0.149757 0.647E-03 0.003215 0.116E-04 26567.2762
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1147 -552.041164 0.837E-04 0.149751 0.647E-03 0.003215 0.116E-04 26578.8421
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1152 -552.041165 0.834E-04 0.149759 0.644E-03 0.003215 0.116E-04 26602.9543
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1153 -552.041163 0.833E-04 0.149743 0.644E-03 0.003215 0.116E-04 26614.3662
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1162 -552.041148 0.834E-04 0.149633 0.644E-03 0.003213 0.116E-04 26651.6199
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1164 -552.041146 0.833E-04 0.149616 0.643E-03 0.003213 0.116E-04 26667.6951
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1168 -552.041141 0.830E-04 0.149579 0.642E-03 0.003212 0.115E-04 26692.5536
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1171 -552.041140 0.829E-04 0.149574 0.640E-03 0.003212 0.115E-04 26698.9860
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1179 -552.041154 0.826E-04 0.149703 0.639E-03 0.003213 0.115E-04 26741.3012
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1180 -552.041149 0.827E-04 0.149663 0.639E-03 0.003213 0.115E-04 26747.0459
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1181 -552.041147 0.827E-04 0.149653 0.639E-03 0.003212 0.115E-04 26753.5838
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1187 -552.041141 0.825E-04 0.149595 0.638E-03 0.003212 0.114E-04 26777.4452
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1188 -552.041140 0.825E-04 0.149585 0.638E-03 0.003212 0.114E-04 26801.2415
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1195 -552.041141 0.821E-04 0.149604 0.635E-03 0.003212 0.114E-04 26820.6715
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1199 -552.041142 0.820E-04 0.149596 0.634E-03 0.003212 0.114E-04 26840.3861
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1204 -552.041138 0.818E-04 0.149574 0.633E-03 0.003211 0.113E-04 26866.5654
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1206 -552.041135 0.817E-04 0.149553 0.632E-03 0.003211 0.113E-04 26871.0143
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1216 -552.041132 0.813E-04 0.149519 0.629E-03 0.003211 0.113E-04 26908.5476
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1217 -552.041144 0.808E-04 0.149588 0.626E-03 0.003213 0.112E-04 26916.8232
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1219 -552.041150 0.808E-04 0.149632 0.626E-03 0.003213 0.112E-04 26923.7281
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1225 -552.041150 0.808E-04 0.149625 0.625E-03 0.003214 0.112E-04 26960.9238
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1230 -552.041149 0.805E-04 0.149618 0.623E-03 0.003214 0.112E-04 26972.7931
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1234 -552.041145 0.805E-04 0.149583 0.622E-03 0.003213 0.112E-04 26991.2948
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1238 -552.041146 0.802E-04 0.149601 0.620E-03 0.003213 0.111E-04 27006.4356
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1243 -552.041140 0.802E-04 0.149546 0.620E-03 0.003212 0.111E-04 27037.2940
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1244 -552.041138 0.801E-04 0.149531 0.620E-03 0.003212 0.111E-04 27050.1842
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1254 -552.041137 0.796E-04 0.149538 0.616E-03 0.003212 0.111E-04 27080.8301
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1255 -552.041138 0.796E-04 0.149543 0.615E-03 0.003212 0.110E-04 27100.7452
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1266 -552.041145 0.791E-04 0.149601 0.612E-03 0.003213 0.110E-04 27135.0731
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1269 -552.041146 0.790E-04 0.149611 0.611E-03 0.003213 0.110E-04 27144.5914
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1273 -552.041135 0.790E-04 0.149527 0.611E-03 0.003211 0.110E-04 27160.1655
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1276 -552.041140 0.789E-04 0.149562 0.611E-03 0.003212 0.109E-04 27177.5522
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1283 -552.041138 0.785E-04 0.149550 0.607E-03 0.003212 0.109E-04 27208.2556
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1286 -552.041132 0.785E-04 0.149501 0.607E-03 0.003211 0.109E-04 27220.6901
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1293 -552.041133 0.783E-04 0.149519 0.606E-03 0.003211 0.109E-04 27244.1657
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1294 -552.041132 0.782E-04 0.149515 0.605E-03 0.003211 0.109E-04 27250.4786
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1297 -552.041137 0.782E-04 0.149559 0.605E-03 0.003211 0.108E-04 27265.3596
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1299 -552.041137 0.781E-04 0.149553 0.604E-03 0.003211 0.108E-04 27267.1877
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1307 -552.041137 0.777E-04 0.149554 0.601E-03 0.003211 0.108E-04 27323.4890
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1314 -552.041140 0.774E-04 0.149572 0.599E-03 0.003212 0.107E-04 27332.7714
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1318 -552.041135 0.774E-04 0.149541 0.599E-03 0.003211 0.107E-04 27351.4098
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1327 -552.041142 0.771E-04 0.149597 0.597E-03 0.003212 0.107E-04 27378.8281
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1330 -552.041137 0.771E-04 0.149557 0.597E-03 0.003211 0.107E-04 27390.0359
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1335 -552.041143 0.772E-04 0.149611 0.598E-03 0.003212 0.107E-04 27412.2002
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1337 -552.041146 0.773E-04 0.149629 0.598E-03 0.003212 0.107E-04 27422.4909
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1340 -552.041141 0.772E-04 0.149602 0.598E-03 0.003212 0.107E-04 27438.6484
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1353 -552.041134 0.768E-04 0.149530 0.595E-03 0.003211 0.106E-04 27486.3007
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1354 -552.041133 0.768E-04 0.149521 0.595E-03 0.003211 0.106E-04 27492.4625
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1357 -552.041125 0.764E-04 0.149462 0.592E-03 0.003210 0.106E-04 27502.3468
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1363 -552.041128 0.762E-04 0.149502 0.590E-03 0.003210 0.105E-04 27522.0057
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1370 -552.041136 0.759E-04 0.149572 0.589E-03 0.003211 0.105E-04 27547.0966
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1372 -552.041138 0.758E-04 0.149588 0.588E-03 0.003211 0.105E-04 27574.6869
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1377 -552.041142 0.757E-04 0.149614 0.587E-03 0.003212 0.105E-04 27592.6371
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1383 -552.041145 0.755E-04 0.149625 0.585E-03 0.003212 0.105E-04 27610.7851
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1396 -552.041148 0.751E-04 0.149653 0.582E-03 0.003213 0.104E-04 27659.3132
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1398 -552.041149 0.751E-04 0.149666 0.582E-03 0.003213 0.104E-04 27660.9097
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1400 -552.041148 0.751E-04 0.149655 0.582E-03 0.003212 0.104E-04 27674.2596
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1405 -552.041140 0.749E-04 0.149598 0.581E-03 0.003211 0.104E-04 27693.8649
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1412 -552.041143 0.746E-04 0.149617 0.579E-03 0.003212 0.103E-04 27718.8658
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1419 -552.041142 0.743E-04 0.149601 0.576E-03 0.003212 0.103E-04 27747.4664
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1424 -552.041142 0.741E-04 0.149597 0.575E-03 0.003212 0.103E-04 27761.5192
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1428 -552.041139 0.740E-04 0.149584 0.573E-03 0.003211 0.102E-04 27795.3895
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1441 -552.041147 0.738E-04 0.149676 0.573E-03 0.003212 0.102E-04 27828.4103
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1442 -552.041149 0.737E-04 0.149692 0.573E-03 0.003212 0.102E-04 27834.3560
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1446 -552.041146 0.736E-04 0.149666 0.572E-03 0.003212 0.102E-04 27841.4712
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1451 -552.041150 0.735E-04 0.149705 0.571E-03 0.003212 0.102E-04 27867.4437
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1458 -552.041153 0.732E-04 0.149728 0.569E-03 0.003213 0.101E-04 27901.3328
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1465 -552.041152 0.730E-04 0.149730 0.567E-03 0.003212 0.101E-04 27917.0744
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1469 -552.041152 0.728E-04 0.149734 0.566E-03 0.003212 0.101E-04 27933.1000
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1473 -552.041148 0.727E-04 0.149706 0.565E-03 0.003212 0.100E-04 27942.6761
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1479 -552.041144 0.725E-04 0.149669 0.563E-03 0.003211 0.100E-04 27962.8366
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1488 -552.041146 0.722E-04 0.149679 0.562E-03 0.003211 0.998E-05 28008.7079
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1492 -552.041149 0.722E-04 0.149711 0.562E-03 0.003212 0.998E-05 28011.1533
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1499 -552.041152 0.722E-04 0.149722 0.561E-03 0.003212 0.998E-05 28028.9214
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1508 -552.041154 0.719E-04 0.149740 0.559E-03 0.003213 0.993E-05 28071.7830
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1514 -552.041158 0.717E-04 0.149759 0.558E-03 0.003213 0.991E-05 28084.3469
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1518 -552.041164 0.712E-04 0.149808 0.555E-03 0.003214 0.983E-05 28107.3333
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1519 -552.041162 0.712E-04 0.149796 0.554E-03 0.003214 0.983E-05 28112.1237
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1525 -552.041162 0.711E-04 0.149796 0.553E-03 0.003214 0.981E-05 28116.4527
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1537 -552.041157 0.708E-04 0.149767 0.551E-03 0.003213 0.977E-05 28125.2490
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1570 -552.041164 0.699E-04 0.149824 0.544E-03 0.003214 0.965E-05 28169.3673
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1571 -552.041163 0.699E-04 0.149821 0.544E-03 0.003214 0.965E-05 28184.6430
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1585 -552.041160 0.698E-04 0.149797 0.543E-03 0.003213 0.964E-05 28192.7468
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1615 -552.041167 0.692E-04 0.149852 0.538E-03 0.003214 0.955E-05 28233.9090
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1624 -552.041169 0.691E-04 0.149868 0.538E-03 0.003214 0.953E-05 28246.8869
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1641 -552.041170 0.688E-04 0.149882 0.536E-03 0.003214 0.949E-05 28276.1733
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1648 -552.041166 0.687E-04 0.149856 0.535E-03 0.003214 0.947E-05 28297.0947
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1686 -552.041163 0.678E-04 0.149823 0.527E-03 0.003214 0.937E-05 28343.8297
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1696 -552.041157 0.676E-04 0.149784 0.525E-03 0.003213 0.934E-05 28345.7462
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1702 -552.041157 0.674E-04 0.149777 0.524E-03 0.003213 0.931E-05 28352.7208
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1730 -552.041154 0.664E-04 0.149748 0.517E-03 0.003212 0.914E-05 28395.0209
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1740 -552.041152 0.663E-04 0.149735 0.517E-03 0.003212 0.913E-05 28417.4918
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1759 -552.041147 0.659E-04 0.149704 0.514E-03 0.003211 0.907E-05 28434.8924
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1762 -552.041146 0.658E-04 0.149699 0.513E-03 0.003211 0.905E-05 28443.1952
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|
1772 -552.041137 0.656E-04 0.149633 0.511E-03 0.003210 0.902E-05 28467.0929
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1800 -552.041144 0.651E-04 0.149686 0.507E-03 0.003211 0.895E-05 28490.8330
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1811 -552.041145 0.648E-04 0.149685 0.505E-03 0.003211 0.892E-05 28504.7817
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1813 -552.041147 0.648E-04 0.149700 0.505E-03 0.003212 0.891E-05 28521.6645
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1848 -552.041141 0.640E-04 0.149649 0.500E-03 0.003211 0.881E-05 28559.0171
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|
1864 -552.041139 0.638E-04 0.149631 0.498E-03 0.003211 0.877E-05 28581.2685
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|
1876 -552.041135 0.636E-04 0.149594 0.496E-03 0.003210 0.874E-05 28606.3213
|
|
1890 -552.041129 0.633E-04 0.149550 0.494E-03 0.003209 0.871E-05 28621.3893
|
|
1899 -552.041125 0.632E-04 0.149523 0.493E-03 0.003209 0.869E-05 28638.9295
|
|
1917 -552.041120 0.629E-04 0.149497 0.491E-03 0.003208 0.865E-05 28661.1717
|
|
1927 -552.041120 0.628E-04 0.149494 0.490E-03 0.003208 0.863E-05 28672.4499
|
|
1935 -552.041122 0.626E-04 0.149513 0.488E-03 0.003208 0.861E-05 28688.2745
|
|
1968 -552.041120 0.616E-04 0.149475 0.481E-03 0.003208 0.848E-05 28728.8928
|
|
1985 -552.041112 0.615E-04 0.149406 0.480E-03 0.003207 0.845E-05 28757.0387
|
|
2000 -552.041112 0.615E-04 0.149403 0.480E-03 0.003207 0.846E-05 28759.2569
|
|
2004 -552.041111 0.615E-04 0.149395 0.479E-03 0.003207 0.845E-05 28765.6668
|
|
2015 -552.041100 0.613E-04 0.149303 0.478E-03 0.003206 0.843E-05 28783.2560
|
|
2029 -552.041102 0.611E-04 0.149326 0.476E-03 0.003206 0.841E-05 28803.8241
|
|
2046 -552.041098 0.609E-04 0.149308 0.474E-03 0.003205 0.837E-05 28820.5939
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|
2054 -552.041096 0.607E-04 0.149303 0.473E-03 0.003205 0.834E-05 28840.4867
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|
2065 -552.041100 0.607E-04 0.149341 0.473E-03 0.003205 0.834E-05 28855.2573
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|
2066 -552.041097 0.607E-04 0.149319 0.473E-03 0.003205 0.834E-05 28871.9375
|
|
2095 -552.041090 0.602E-04 0.149275 0.469E-03 0.003204 0.827E-05 28892.7093
|
|
2117 -552.041092 0.599E-04 0.149289 0.467E-03 0.003204 0.823E-05 28925.9908
|
|
2122 -552.041095 0.598E-04 0.149318 0.467E-03 0.003204 0.822E-05 28931.8607
|
|
2135 -552.041099 0.595E-04 0.149355 0.464E-03 0.003205 0.818E-05 28950.6529
|
|
2151 -552.041106 0.593E-04 0.149420 0.463E-03 0.003205 0.815E-05 28966.3336
|
|
2164 -552.041106 0.591E-04 0.149412 0.461E-03 0.003205 0.812E-05 28989.5293
|
|
2178 -552.041113 0.589E-04 0.149476 0.460E-03 0.003206 0.809E-05 29005.2838
|
|
2189 -552.041117 0.588E-04 0.149511 0.459E-03 0.003207 0.807E-05 29018.0680
|
|
2203 -552.041116 0.586E-04 0.149501 0.458E-03 0.003207 0.804E-05 29037.7302
|
|
2220 -552.041132 0.580E-04 0.149624 0.454E-03 0.003209 0.795E-05 29056.5705
|
|
2240 -552.041128 0.578E-04 0.149591 0.452E-03 0.003208 0.792E-05 29089.1876
|
|
2249 -552.041126 0.577E-04 0.149571 0.451E-03 0.003208 0.791E-05 29106.9425
|
|
2263 -552.041126 0.575E-04 0.149579 0.450E-03 0.003208 0.788E-05 29119.3938
|
|
2275 -552.041127 0.574E-04 0.149582 0.449E-03 0.003208 0.786E-05 29151.2488
|
|
2292 -552.041124 0.572E-04 0.149557 0.447E-03 0.003208 0.785E-05 29161.0351
|
|
2304 -552.041123 0.570E-04 0.149556 0.446E-03 0.003208 0.782E-05 29169.4943
|
|
2313 -552.041123 0.569E-04 0.149555 0.444E-03 0.003208 0.780E-05 29183.0162
|
|
2329 -552.041121 0.566E-04 0.149542 0.442E-03 0.003207 0.776E-05 29199.4821
|
|
2345 -552.041125 0.564E-04 0.149579 0.441E-03 0.003208 0.773E-05 29218.0413
|
|
2372 -552.041130 0.561E-04 0.149618 0.439E-03 0.003208 0.768E-05 29258.1104
|
|
2384 -552.041127 0.559E-04 0.149603 0.437E-03 0.003208 0.766E-05 29269.9469
|
|
2393 -552.041127 0.557E-04 0.149593 0.436E-03 0.003208 0.763E-05 29279.1577
|
|
2418 -552.041132 0.554E-04 0.149626 0.433E-03 0.003209 0.759E-05 29311.3898
|
|
2426 -552.041132 0.553E-04 0.149629 0.433E-03 0.003209 0.757E-05 29336.5149
|
|
2444 -552.041128 0.550E-04 0.149600 0.431E-03 0.003208 0.753E-05 29363.6535
|
|
2471 -552.041138 0.549E-04 0.149687 0.430E-03 0.003209 0.750E-05 29400.1283
|
|
2500 -552.041136 0.545E-04 0.149654 0.427E-03 0.003209 0.745E-05 29437.1787
|
|
2512 -552.041132 0.543E-04 0.149631 0.426E-03 0.003209 0.743E-05 29446.0141
|
|
2545 -552.041122 0.539E-04 0.149564 0.422E-03 0.003207 0.739E-05 29492.6698
|
|
2559 -552.041134 0.534E-04 0.149650 0.419E-03 0.003209 0.729E-05 29493.7796
|
|
2566 -552.041134 0.533E-04 0.149648 0.418E-03 0.003209 0.728E-05 29517.1286
|
|
2587 -552.041129 0.530E-04 0.149617 0.416E-03 0.003208 0.724E-05 29535.4128
|
|
2588 -552.041129 0.530E-04 0.149616 0.416E-03 0.003208 0.724E-05 29544.7139
|
|
2616 -552.041128 0.527E-04 0.149611 0.414E-03 0.003208 0.720E-05 29559.7479
|
|
2635 -552.041134 0.525E-04 0.149639 0.412E-03 0.003209 0.717E-05 29593.9092
|
|
2646 -552.041138 0.524E-04 0.149674 0.411E-03 0.003210 0.716E-05 29607.3091
|
|
2653 -552.041139 0.523E-04 0.149680 0.411E-03 0.003210 0.714E-05 29614.2368
|
|
2691 -552.041150 0.520E-04 0.149749 0.408E-03 0.003211 0.709E-05 29669.8054
|
|
2712 -552.041145 0.518E-04 0.149730 0.407E-03 0.003211 0.707E-05 29685.1493
|
|
2725 -552.041152 0.517E-04 0.149775 0.406E-03 0.003212 0.706E-05 29699.7343
|
|
2733 -552.041158 0.517E-04 0.149816 0.406E-03 0.003213 0.706E-05 29719.4678
|
|
2745 -552.041156 0.516E-04 0.149809 0.406E-03 0.003212 0.704E-05 29746.0324
|
|
2773 -552.041151 0.513E-04 0.149767 0.403E-03 0.003212 0.700E-05 29763.0197
|
|
2782 -552.041146 0.512E-04 0.149726 0.402E-03 0.003211 0.698E-05 29768.7612
|
|
2784 -552.041146 0.511E-04 0.149727 0.402E-03 0.003211 0.698E-05 29787.9926
|
|
2834 -552.041141 0.508E-04 0.149689 0.399E-03 0.003210 0.693E-05 29838.8147
|
|
2836 -552.041138 0.508E-04 0.149672 0.399E-03 0.003210 0.693E-05 29840.1326
|
|
2848 -552.041143 0.508E-04 0.149706 0.399E-03 0.003210 0.692E-05 29856.0112
|
|
2860 -552.041136 0.507E-04 0.149658 0.398E-03 0.003210 0.690E-05 29881.9260
|
|
2875 -552.041141 0.505E-04 0.149697 0.397E-03 0.003210 0.688E-05 29894.2637
|
|
2896 -552.041142 0.502E-04 0.149705 0.395E-03 0.003210 0.684E-05 29915.1238
|
|
2910 -552.041149 0.503E-04 0.149758 0.395E-03 0.003211 0.685E-05 29929.2243
|
|
2915 -552.041149 0.502E-04 0.149756 0.395E-03 0.003211 0.684E-05 29943.1603
|
|
2929 -552.041153 0.501E-04 0.149787 0.394E-03 0.003212 0.682E-05 29953.4801
|
|
2931 -552.041153 0.501E-04 0.149787 0.394E-03 0.003212 0.682E-05 29958.4081
|
|
2971 -552.041159 0.491E-04 0.149823 0.387E-03 0.003213 0.668E-05 30009.7872
|
|
2972 -552.041160 0.491E-04 0.149831 0.387E-03 0.003213 0.668E-05 30016.1231
|
|
2984 -552.041164 0.490E-04 0.149863 0.386E-03 0.003213 0.667E-05 30026.5679
|
|
3006 -552.041167 0.489E-04 0.149892 0.385E-03 0.003214 0.664E-05 30048.3048
|
|
3017 -552.041167 0.488E-04 0.149893 0.385E-03 0.003214 0.663E-05 30066.5939
|
|
3035 -552.041167 0.486E-04 0.149893 0.383E-03 0.003214 0.661E-05 30080.3337
|
|
3047 -552.041163 0.485E-04 0.149859 0.383E-03 0.003213 0.660E-05 30094.6516
|
|
3059 -552.041166 0.485E-04 0.149879 0.382E-03 0.003214 0.659E-05 30108.0176
|
|
3068 -552.041164 0.484E-04 0.149859 0.381E-03 0.003213 0.658E-05 30125.1977
|
|
3113 -552.041155 0.480E-04 0.149805 0.378E-03 0.003212 0.653E-05 30180.8380
|
|
3119 -552.041155 0.479E-04 0.149809 0.378E-03 0.003212 0.652E-05 30201.7579
|
|
3144 -552.041160 0.478E-04 0.149838 0.376E-03 0.003213 0.651E-05 30216.3475
|
|
3158 -552.041164 0.477E-04 0.149866 0.376E-03 0.003213 0.650E-05 30235.0974
|
|
3169 -552.041158 0.476E-04 0.149828 0.375E-03 0.003212 0.649E-05 30244.2682
|
|
3182 -552.041165 0.476E-04 0.149888 0.375E-03 0.003213 0.649E-05 30283.3978
|
|
3207 -552.041170 0.474E-04 0.149929 0.374E-03 0.003214 0.646E-05 30288.6277
|
|
3209 -552.041169 0.474E-04 0.149922 0.373E-03 0.003214 0.646E-05 30300.4932
|
|
3255 -552.041172 0.471E-04 0.149942 0.371E-03 0.003214 0.642E-05 30364.7886
|
|
3274 -552.041168 0.470E-04 0.149907 0.370E-03 0.003214 0.640E-05 30383.9425
|
|
3300 -552.041165 0.468E-04 0.149887 0.369E-03 0.003213 0.637E-05 30400.4311
|
|
3308 -552.041165 0.468E-04 0.149893 0.369E-03 0.003213 0.637E-05 30419.3628
|
|
3336 -552.041165 0.466E-04 0.149882 0.367E-03 0.003213 0.634E-05 30444.1622
|
|
3342 -552.041167 0.465E-04 0.149898 0.367E-03 0.003214 0.633E-05 30468.0811
|
|
3410 -552.041151 0.460E-04 0.149768 0.363E-03 0.003211 0.626E-05 30530.8834
|
|
3411 -552.041151 0.460E-04 0.149770 0.363E-03 0.003212 0.626E-05 30551.5274
|
|
3423 -552.041151 0.459E-04 0.149778 0.362E-03 0.003211 0.625E-05 30559.4602
|
|
3441 -552.041149 0.458E-04 0.149769 0.361E-03 0.003211 0.623E-05 30566.3019
|
|
3458 -552.041149 0.456E-04 0.149774 0.360E-03 0.003211 0.621E-05 30594.6530
|
|
3481 -552.041145 0.448E-04 0.149748 0.354E-03 0.003210 0.608E-05 30622.0704
|
|
3492 -552.041142 0.447E-04 0.149725 0.353E-03 0.003210 0.607E-05 30624.1787
|
|
3498 -552.041147 0.447E-04 0.149764 0.353E-03 0.003211 0.607E-05 30630.5045
|
|
3500 -552.041145 0.447E-04 0.149753 0.353E-03 0.003210 0.607E-05 30635.1427
|
|
3552 -552.041137 0.444E-04 0.149688 0.351E-03 0.003209 0.603E-05 30644.2325
|
|
3553 -552.041138 0.444E-04 0.149695 0.351E-03 0.003209 0.603E-05 30698.7503
|
|
3571 -552.041140 0.443E-04 0.149712 0.350E-03 0.003210 0.601E-05 30722.3888
|
|
3577 -552.041141 0.442E-04 0.149714 0.349E-03 0.003210 0.601E-05 30725.3873
|
|
3583 -552.041140 0.442E-04 0.149712 0.349E-03 0.003210 0.601E-05 30734.1771
|
|
3608 -552.041141 0.441E-04 0.149718 0.349E-03 0.003210 0.599E-05 30771.0128
|
|
3632 -552.041138 0.440E-04 0.149687 0.347E-03 0.003209 0.597E-05 30796.3879
|
|
3639 -552.041138 0.439E-04 0.149693 0.347E-03 0.003210 0.597E-05 30798.6489
|
|
3643 -552.041141 0.439E-04 0.149710 0.347E-03 0.003210 0.596E-05 30810.3591
|
|
3700 -552.041134 0.436E-04 0.149668 0.344E-03 0.003209 0.592E-05 30875.3258
|
|
3716 -552.041132 0.434E-04 0.149656 0.343E-03 0.003208 0.590E-05 30904.4251
|
|
3762 -552.041131 0.432E-04 0.149651 0.341E-03 0.003208 0.587E-05 30934.4119
|
|
3780 -552.041129 0.431E-04 0.149642 0.341E-03 0.003208 0.586E-05 30959.8990
|
|
3785 -552.041129 0.431E-04 0.149634 0.340E-03 0.003208 0.585E-05 30977.9787
|
|
3799 -552.041129 0.430E-04 0.149640 0.340E-03 0.003208 0.584E-05 30980.5780
|
|
3856 -552.041132 0.428E-04 0.149665 0.338E-03 0.003208 0.580E-05 31041.4569
|
|
3871 -552.041136 0.427E-04 0.149696 0.338E-03 0.003209 0.579E-05 31068.4889
|
|
3872 -552.041136 0.427E-04 0.149697 0.337E-03 0.003209 0.579E-05 31151.6573
|
|
4008 -552.041144 0.419E-04 0.149756 0.331E-03 0.003210 0.568E-05 31156.3405
|
|
4010 -552.041146 0.419E-04 0.149765 0.331E-03 0.003210 0.568E-05 31158.6358
|
|
4018 -552.041147 0.418E-04 0.149773 0.331E-03 0.003210 0.568E-05 31160.9122
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.210603202019007E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 25.884083 GB ] [ VIRT MEM : 37.907921 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 70044.168996 s ] [ CPU TIME: 6862442.915875 s ] <<<<< ..
|
|
|
|
* Number of generators 41942848
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 25.884094 GB ] [ VIRT MEM : 37.907921 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 70045.106441 s ] [ CPU TIME: 6862443.852356 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942848
|
|
* pt2_n_tasks_max 950
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9703830974212431
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -552.01975398
|
|
# PT2 -0.02139495 0.00004181
|
|
# rPT2 -0.02132648 0.00004167
|
|
#
|
|
# E+PT2 -552.04114893 0.00004181
|
|
# E+rPT2 -552.04108046 0.00004167
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.938511129396290E-003
|
|
E = -552.019753982735
|
|
Variance = 0.149784908213181 +/- 3.305493019956752E-004
|
|
PT norm = 5.666218493862557E-002 +/- 5.006187990308747E-005
|
|
PT2 = -2.139495133763698E-002 +/- 4.180831862358060E-005
|
|
rPT2 = -2.132648047114852E-002 +/- 4.167451828174264E-005
|
|
E+PT2 = -552.041148934073 +/- 4.180831862358060E-005
|
|
E+rPT2 = -552.041080463206 +/- 4.167451828174264E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 202.700650649077
|
|
Ven = -1710.66795508464
|
|
Vee = 403.892285219340
|
|
Vecp = 0.000000000000000E+000
|
|
T = 552.055265233489
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0256 -552.04937830
|
|
-0.0304 -552.05001496
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 2845764
|
|
* Number of unique beta determinants 2848404
|
|
* Saved determinants 83886080
|
|
|
|
.. >>>>> [ RES MEM : 40.433117 GB ] [ VIRT MEM : 50.952782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74597.535815 s ] [ CPU TIME: 6893999.917084 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 132.4512282498181
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -552.0197539826 0.001939 0.808E-03
|
|
1 -552.0246487162 0.001570 0.514E-04
|
|
2 -552.0247524880 0.001582 0.470E-05
|