1238 lines
82 KiB
Plaintext
1238 lines
82 KiB
Plaintext
Master : irene4683
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Slaves : irene4687,irene4684,irene4685,irene4698,irene4699,irene4691,irene4696,irene4700,irene4710,irene4709,irene4689,irene4707,irene4702,irene4940,irene4706,irene4697,irene4708,irene4711,irene4690
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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 furan_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 30/06/2021 10:12:32
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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 : furan_opt
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Task server running : tcp://10.131.4.182:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000278 s ] [ CPU TIME: 0.040374 s ] <<<<< ..
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* mo_num 90
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MO map initialized: 8386560
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018566 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059870 s ] [ CPU TIME: 1.870638 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064836 s ] [ CPU TIME: 2.497490 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 : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077340 s ] [ CPU TIME: 4.086902 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091712 s ] [ CPU TIME: 5.910332 s ] <<<<< ..
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AO map initialized : 10399080
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096851 s ] [ CPU TIME: 6.563428 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097670 s ] [ CPU TIME: 6.666686 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101456 s ] [ CPU TIME: 7.131841 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102333 s ] [ CPU TIME: 7.243507 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107128 s ] [ CPU TIME: 7.813707 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157115 s ] [ CPU TIME: 14.108172 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158412 s ] [ CPU TIME: 14.273680 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019386 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162150 s ] [ CPU TIME: 14.742572 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.285914 s ] [ CPU TIME: 25.010453 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289864 s ] [ CPU TIME: 25.516162 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.409694 s ] [ CPU TIME: 40.733351 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.413033 s ] [ CPU TIME: 41.159700 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.416836 s ] [ CPU TIME: 41.643324 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 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0737 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 64.6799888610840 MB
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Number of AO integrals : 5467665
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cpu time : 244.424866000000 s
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wall time : 2.21676707267761 s ( x 110.261862426873 )
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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 : 0.111485 GB ] [ VIRT MEM : 8.935913 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.311597 s ] [ CPU TIME: 250.767770 s ] <<<<< ..
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Read mo_coef
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Buffers : 25.31765 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.641039 s ] [ CPU TIME: 284.395585 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.642067 s ] [ CPU TIME: 284.495376 s ] <<<<< ..
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31.57895 % in 2.91521096229553 s 151.883480072021 MB
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Molecular integrals provided:
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Size of MO map 151.883480072021 MB
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Number of MO integrals: 8386560
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cpu time : 330.512767000000 s
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wall time : 3.57867503166199 s ( x 92.3561832454245 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.897356 s ] [ CPU TIME: 582.178215 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.907520 s ] [ CPU TIME: 583.469707 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.955622 s ] [ CPU TIME: 589.579556 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.962687 s ] [ CPU TIME: 590.473440 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 5.552067 GB ] [ VIRT MEM : 14.387917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 370.411430 s ] [ CPU TIME: 3958.868486 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 462.640361 s ] [ CPU TIME: 4987.595763 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 462.641265 s ] [ CPU TIME: 4987.596068 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 462.642176 s ] [ CPU TIME: 4987.596315 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2784680
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* Number of unique beta determinants 2783683
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 563.013091 s ] [ CPU TIME: 9567.920646 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 563.013874 s ] [ CPU TIME: 9568.024329 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.026894 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 563.015754 s ] [ CPU TIME: 9568.262127 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 563.269592 s ] [ CPU TIME: 9600.430521 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 563.281548 s ] [ CPU TIME: 9601.950725 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.038853 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 563.343143 s ] [ CPU TIME: 9609.834102 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2293.654243 s ] [ CPU TIME: 12245.032403 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2293.654405 s ] [ CPU TIME: 12245.032533 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297632074
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2293.659857 s ] [ CPU TIME: 12245.032838 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.179115 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2297.415193 s ] [ CPU TIME: 12273.836024 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.179264 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2297.736774 s ] [ CPU TIME: 12308.921698 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.263274 s ] [ CPU TIME: 12466.452109 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.274467 s ] [ CPU TIME: 12466.452500 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.277483 s ] [ CPU TIME: 12466.452753 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.286352 s ] [ CPU TIME: 12466.452988 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.287208 s ] [ CPU TIME: 12466.453231 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.293601 s ] [ CPU TIME: 12466.453531 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.294272 s ] [ CPU TIME: 12466.453788 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.294995 s ] [ CPU TIME: 12466.454017 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.308447 s ] [ CPU TIME: 12467.770666 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.315715 s ] [ CPU TIME: 12468.693462 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2314.316466 s ] [ CPU TIME: 12468.793750 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.168884 GB ] [ VIRT MEM : 39.356476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2315.079050 s ] [ CPU TIME: 12493.115629 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2315.902238 s ] [ CPU TIME: 12598.419911 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2315.903032 s ] [ CPU TIME: 12598.524288 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2315.904380 s ] [ CPU TIME: 12598.696100 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2315.904635 s ] [ CPU TIME: 12598.730214 s ] <<<<< ..
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Davidson Diagonalization
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|
------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 132.1167451776564
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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 -229.3897820101 0.001219 0.316E-10
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1 -229.3897820102 0.001219 0.131E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 83.586887 GB ] [ VIRT MEM : 142.615215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5794.375595 s ] [ CPU TIME: 19566.510621 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.211910 GB ] [ VIRT MEM : 39.487755 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5796.961461 s ] [ CPU TIME: 19569.095039 s ] <<<<< ..
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* Energy of state 1 -229.3897820102165
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* S^2 of state 1 0.1218596294757969E-02
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* Saved determinants 83886080
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 26.078465 GB ] [ VIRT MEM : 36.361771 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 6389.515689 s ] [ CPU TIME: 23700.500922 s ] <<<<< ..
|
|
|
|
* Number of generators 83885694
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.475548 GB ] [ VIRT MEM : 39.705509 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6392.299404 s ] [ CPU TIME: 23717.238345 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6393.133574 s ] [ CPU TIME: 23823.938590 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6393.157510 s ] [ CPU TIME: 23826.848927 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.113129 GB ] [ VIRT MEM : 40.329433 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6443.048379 s ] [ CPU TIME: 24367.725055 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885694
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 41.372475 GB ] [ VIRT MEM : 51.580925 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6448.875171 s ] [ CPU TIME: 24399.642173 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -229.3897820102165
|
|
|
|
.. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6514.244078 s ] [ CPU TIME: 31027.063143 s ] <<<<< ..
|
|
|
|
* Number of generators 83885694
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6515.989878 s ] [ CPU TIME: 31028.808752 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885694
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 87442758
|
|
* Number of fragmented tasks 110646
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 41.23303289480508
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 85
|
|
Active MOs:
|
|
6 7 8 9 10 11
|
|
12 13 14 15 16 17
|
|
18 19 20 21 22 23
|
|
24 25 26 27 28 29
|
|
30 31 32 33 34 35
|
|
36 37 38 39 40 41
|
|
42 43 44 45 46 47
|
|
48 49 50 51 52 53
|
|
54 55 56 57 58 59
|
|
60 61 62 63 64 65
|
|
66 67 68 69 70 71
|
|
72 73 74 75 76 77
|
|
78 79 80 81 82 83
|
|
84 85 86 87 88 89
|
|
90
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 72.737049 GB ] [ VIRT MEM : 103.771854 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6764.172709 s ] [ CPU TIME: 35928.582445 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 141.855022 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6936.003671 s ] [ CPU TIME: 51825.935402 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 141.860058 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6936.010904 s ] [ CPU TIME: 51826.855855 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 141.839054 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6936.075836 s ] [ CPU TIME: 51834.333692 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 141.841270 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6936.080281 s ] [ CPU TIME: 51834.906518 s ] <<<<< ..
|
|
|
|
3 -229.404618 0.313E-02 0.129786 0.301E-01 0.001808 0.356E-03 5775.6734
|
|
4 -229.404585 0.210E-02 0.128808 0.202E-01 0.001809 0.239E-03 6616.9747
|
|
5 -229.404261 0.163E-02 0.124640 0.159E-01 0.001783 0.182E-03 7474.6621
|
|
6 -229.404369 0.131E-02 0.124195 0.128E-01 0.001814 0.151E-03 8355.2190
|
|
7 -229.404835 0.120E-02 0.128956 0.118E-01 0.001865 0.137E-03 8958.5003
|
|
8 -229.405571 0.129E-02 0.136550 0.129E-01 0.001940 0.141E-03 9715.4516
|
|
9 -229.405491 0.113E-02 0.136199 0.113E-01 0.001927 0.125E-03 10435.1494
|
|
11 -229.405965 0.104E-02 0.140937 0.101E-01 0.001977 0.117E-03 10537.9789
|
|
12 -229.405894 0.953E-03 0.140370 0.926E-02 0.001965 0.107E-03 10891.1044
|
|
13 -229.405799 0.880E-03 0.139271 0.857E-02 0.001958 0.985E-04 10981.1941
|
|
14 -229.405581 0.843E-03 0.136814 0.830E-02 0.001938 0.932E-04 11329.9183
|
|
15 -229.405425 0.799E-03 0.135516 0.783E-02 0.001919 0.887E-04 11500.1787
|
|
16 -229.405141 0.801E-03 0.132632 0.788E-02 0.001889 0.883E-04 11565.1246
|
|
17 -229.405301 0.769E-03 0.134216 0.758E-02 0.001908 0.848E-04 11627.9657
|
|
18 -229.405277 0.725E-03 0.133781 0.715E-02 0.001908 0.799E-04 11861.2840
|
|
19 -229.405360 0.690E-03 0.134631 0.681E-02 0.001916 0.759E-04 12176.1186
|
|
20 -229.405382 0.654E-03 0.134781 0.646E-02 0.001919 0.721E-04 12624.6531
|
|
21 -229.405385 0.622E-03 0.134848 0.614E-02 0.001919 0.685E-04 12682.2515
|
|
22 -229.405438 0.595E-03 0.135227 0.586E-02 0.001925 0.656E-04 12815.8090
|
|
23 -229.405499 0.572E-03 0.135883 0.564E-02 0.001931 0.629E-04 12907.9144
|
|
24 -229.405651 0.568E-03 0.137316 0.559E-02 0.001947 0.624E-04 13115.5543
|
|
25 -229.405686 0.546E-03 0.137761 0.537E-02 0.001949 0.598E-04 13191.6158
|
|
26 -229.405535 0.546E-03 0.136331 0.536E-02 0.001932 0.601E-04 13290.7209
|
|
27 -229.405506 0.526E-03 0.136015 0.517E-02 0.001929 0.578E-04 13611.1766
|
|
28 -229.405629 0.522E-03 0.137124 0.510E-02 0.001943 0.575E-04 13894.4762
|
|
29 -229.405578 0.506E-03 0.136836 0.493E-02 0.001935 0.560E-04 14151.0619
|
|
30 -229.405604 0.489E-03 0.137133 0.477E-02 0.001938 0.542E-04 14445.7900
|
|
31 -229.405590 0.473E-03 0.137034 0.461E-02 0.001936 0.524E-04 14535.1373
|
|
32 -229.405557 0.459E-03 0.136546 0.449E-02 0.001935 0.507E-04 14822.5339
|
|
33 -229.405480 0.452E-03 0.135832 0.441E-02 0.001927 0.499E-04 14895.4237
|
|
34 -229.405399 0.446E-03 0.134922 0.437E-02 0.001919 0.489E-04 15153.3669
|
|
35 -229.405247 0.459E-03 0.133541 0.447E-02 0.001902 0.507E-04 15226.0369
|
|
36 -229.405223 0.447E-03 0.133186 0.436E-02 0.001900 0.493E-04 15378.1453
|
|
37 -229.405285 0.439E-03 0.133883 0.429E-02 0.001906 0.483E-04 15426.3238
|
|
38 -229.405294 0.427E-03 0.133984 0.418E-02 0.001907 0.470E-04 15550.6020
|
|
39 -229.405224 0.422E-03 0.133258 0.413E-02 0.001900 0.463E-04 15629.9103
|
|
40 -229.405274 0.414E-03 0.133601 0.405E-02 0.001907 0.456E-04 15709.6470
|
|
41 -229.405245 0.405E-03 0.133396 0.395E-02 0.001903 0.447E-04 15835.2782
|
|
42 -229.405298 0.399E-03 0.133614 0.386E-02 0.001912 0.446E-04 15973.8989
|
|
43 -229.405324 0.390E-03 0.134191 0.382E-02 0.001911 0.435E-04 16287.3243
|
|
45 -229.405249 0.376E-03 0.133387 0.369E-02 0.001904 0.418E-04 16446.6272
|
|
47 -229.405251 0.365E-03 0.133513 0.363E-02 0.001903 0.402E-04 16523.1342
|
|
48 -229.405222 0.358E-03 0.133161 0.357E-02 0.001901 0.394E-04 16541.7401
|
|
50 -229.405250 0.345E-03 0.133289 0.343E-02 0.001906 0.381E-04 16689.9611
|
|
51 -229.405201 0.342E-03 0.133016 0.337E-02 0.001898 0.381E-04 16741.9657
|
|
52 -229.405165 0.337E-03 0.132673 0.332E-02 0.001894 0.376E-04 16811.8158
|
|
53 -229.405125 0.333E-03 0.132245 0.329E-02 0.001890 0.371E-04 16865.1642
|
|
54 -229.405122 0.326E-03 0.132159 0.323E-02 0.001890 0.364E-04 16916.6284
|
|
57 -229.405176 0.334E-03 0.132792 0.339E-02 0.001896 0.363E-04 17037.8800
|
|
58 -229.405172 0.328E-03 0.132743 0.333E-02 0.001895 0.357E-04 17106.1893
|
|
60 -229.405111 0.321E-03 0.131984 0.327E-02 0.001890 0.349E-04 17183.5818
|
|
61 -229.405205 0.329E-03 0.132894 0.334E-02 0.001900 0.357E-04 17231.3499
|
|
62 -229.405228 0.325E-03 0.133218 0.330E-02 0.001901 0.352E-04 17288.2109
|
|
64 -229.405304 0.324E-03 0.134049 0.330E-02 0.001909 0.350E-04 17399.3149
|
|
65 -229.405292 0.319E-03 0.133986 0.325E-02 0.001907 0.345E-04 17475.7229
|
|
67 -229.405268 0.310E-03 0.133678 0.316E-02 0.001905 0.335E-04 17500.7092
|
|
68 -229.405274 0.306E-03 0.133680 0.311E-02 0.001906 0.331E-04 17548.8855
|
|
69 -229.405220 0.306E-03 0.133181 0.311E-02 0.001899 0.332E-04 17600.9093
|
|
70 -229.405260 0.304E-03 0.133436 0.307E-02 0.001905 0.333E-04 17654.5271
|
|
73 -229.405241 0.296E-03 0.133258 0.298E-02 0.001903 0.324E-04 17768.2801
|
|
74 -229.405211 0.293E-03 0.132991 0.295E-02 0.001900 0.322E-04 17866.0955
|
|
75 -229.405185 0.291E-03 0.132660 0.293E-02 0.001898 0.318E-04 17914.4168
|
|
76 -229.405157 0.288E-03 0.132384 0.290E-02 0.001895 0.316E-04 17959.9822
|
|
77 -229.405138 0.285E-03 0.132166 0.287E-02 0.001893 0.312E-04 18018.9335
|
|
80 -229.405167 0.277E-03 0.132289 0.279E-02 0.001898 0.303E-04 18193.8110
|
|
81 -229.405178 0.274E-03 0.132295 0.276E-02 0.001900 0.300E-04 18238.4749
|
|
82 -229.405141 0.272E-03 0.131953 0.274E-02 0.001896 0.299E-04 18305.5348
|
|
83 -229.405102 0.272E-03 0.131616 0.273E-02 0.001892 0.299E-04 18327.6410
|
|
84 -229.405131 0.270E-03 0.131858 0.271E-02 0.001895 0.298E-04 18383.3530
|
|
86 -229.405153 0.265E-03 0.131953 0.265E-02 0.001899 0.293E-04 18490.0217
|
|
87 -229.405111 0.265E-03 0.131560 0.265E-02 0.001894 0.293E-04 18553.3703
|
|
88 -229.405095 0.263E-03 0.131368 0.263E-02 0.001893 0.290E-04 18614.9620
|
|
89 -229.405089 0.260E-03 0.131426 0.260E-02 0.001891 0.288E-04 18636.9817
|
|
90 -229.405073 0.257E-03 0.131243 0.257E-02 0.001890 0.285E-04 18675.5049
|
|
91 -229.405061 0.255E-03 0.131078 0.255E-02 0.001889 0.282E-04 18743.3267
|
|
93 -229.405044 0.251E-03 0.130977 0.252E-02 0.001886 0.277E-04 18849.3662
|
|
94 -229.405068 0.249E-03 0.131143 0.250E-02 0.001890 0.276E-04 18882.5936
|
|
95 -229.405054 0.247E-03 0.131006 0.247E-02 0.001888 0.273E-04 18903.0438
|
|
96 -229.405038 0.245E-03 0.130806 0.246E-02 0.001887 0.270E-04 18992.3951
|
|
97 -229.405050 0.243E-03 0.130900 0.243E-02 0.001888 0.268E-04 19034.5596
|
|
98 -229.405069 0.241E-03 0.131012 0.241E-02 0.001891 0.267E-04 19049.1390
|
|
100 -229.405020 0.240E-03 0.130585 0.239E-02 0.001885 0.266E-04 19100.5609
|
|
103 -229.405015 0.233E-03 0.130536 0.234E-02 0.001886 0.258E-04 19225.8642
|
|
104 -229.404960 0.237E-03 0.130038 0.237E-02 0.001879 0.263E-04 19259.1842
|
|
105 -229.404997 0.238E-03 0.130370 0.237E-02 0.001884 0.264E-04 19370.6359
|
|
106 -229.404984 0.236E-03 0.130191 0.235E-02 0.001883 0.262E-04 19374.5598
|
|
107 -229.404962 0.235E-03 0.129956 0.234E-02 0.001881 0.260E-04 19422.7570
|
|
109 -229.404900 0.235E-03 0.129360 0.234E-02 0.001874 0.260E-04 19464.4752
|
|
111 -229.404862 0.232E-03 0.129101 0.231E-02 0.001869 0.258E-04 19566.1407
|
|
112 -229.404866 0.230E-03 0.129179 0.229E-02 0.001869 0.256E-04 19599.6560
|
|
113 -229.404868 0.228E-03 0.129202 0.227E-02 0.001869 0.253E-04 19616.3730
|
|
114 -229.404894 0.227E-03 0.129435 0.226E-02 0.001872 0.253E-04 19722.4282
|
|
115 -229.404900 0.226E-03 0.129543 0.224E-02 0.001872 0.251E-04 19767.6094
|
|
116 -229.404946 0.228E-03 0.129919 0.225E-02 0.001878 0.255E-04 19770.1538
|
|
117 -229.404948 0.226E-03 0.130021 0.224E-02 0.001877 0.253E-04 19803.8162
|
|
118 -229.404937 0.225E-03 0.129956 0.222E-02 0.001875 0.251E-04 19825.0100
|
|
120 -229.404920 0.223E-03 0.129738 0.220E-02 0.001874 0.249E-04 19931.6794
|
|
121 -229.404923 0.221E-03 0.129794 0.218E-02 0.001874 0.247E-04 19955.8503
|
|
122 -229.404908 0.219E-03 0.129636 0.217E-02 0.001872 0.245E-04 19971.7408
|
|
123 -229.404943 0.221E-03 0.130049 0.219E-02 0.001875 0.245E-04 20080.9399
|
|
124 -229.404951 0.219E-03 0.130187 0.218E-02 0.001876 0.243E-04 20122.4145
|
|
125 -229.404962 0.217E-03 0.130283 0.216E-02 0.001877 0.242E-04 20184.7909
|
|
126 -229.404916 0.220E-03 0.129851 0.219E-02 0.001872 0.245E-04 20282.6028
|
|
127 -229.404934 0.219E-03 0.130069 0.218E-02 0.001873 0.243E-04 20308.2795
|
|
128 -229.404919 0.218E-03 0.129884 0.217E-02 0.001872 0.242E-04 20326.8690
|
|
129 -229.404903 0.217E-03 0.129742 0.216E-02 0.001870 0.240E-04 20410.3935
|
|
131 -229.404904 0.214E-03 0.129776 0.213E-02 0.001870 0.237E-04 20450.4356
|
|
132 -229.404915 0.213E-03 0.129899 0.212E-02 0.001871 0.235E-04 20493.8753
|
|
134 -229.404907 0.211E-03 0.129819 0.211E-02 0.001870 0.234E-04 20536.6783
|
|
136 -229.404903 0.209E-03 0.129717 0.208E-02 0.001871 0.231E-04 20641.0112
|
|
137 -229.404918 0.208E-03 0.129844 0.207E-02 0.001872 0.230E-04 20679.8181
|
|
138 -229.404906 0.207E-03 0.129689 0.206E-02 0.001872 0.229E-04 20760.5114
|
|
139 -229.404913 0.205E-03 0.129737 0.205E-02 0.001872 0.227E-04 20780.4977
|
|
140 -229.404923 0.204E-03 0.129856 0.203E-02 0.001873 0.226E-04 20787.9909
|
|
141 -229.404919 0.203E-03 0.129782 0.202E-02 0.001873 0.224E-04 20839.5140
|
|
142 -229.404932 0.202E-03 0.129902 0.201E-02 0.001875 0.223E-04 20896.0598
|
|
144 -229.404946 0.200E-03 0.129991 0.200E-02 0.001877 0.221E-04 20993.5288
|
|
145 -229.404980 0.202E-03 0.130335 0.201E-02 0.001880 0.223E-04 21016.5097
|
|
146 -229.404976 0.201E-03 0.130276 0.200E-02 0.001880 0.221E-04 21028.2430
|
|
147 -229.404998 0.200E-03 0.130460 0.199E-02 0.001883 0.221E-04 21126.0063
|
|
148 -229.404992 0.199E-03 0.130396 0.198E-02 0.001882 0.220E-04 21161.5064
|
|
149 -229.404962 0.200E-03 0.130100 0.199E-02 0.001879 0.221E-04 21220.0965
|
|
150 -229.404947 0.199E-03 0.129912 0.198E-02 0.001878 0.219E-04 21239.9788
|
|
151 -229.404928 0.199E-03 0.129735 0.198E-02 0.001876 0.219E-04 21250.3921
|
|
152 -229.404936 0.198E-03 0.129821 0.197E-02 0.001876 0.218E-04 21350.6731
|
|
153 -229.404956 0.197E-03 0.130015 0.196E-02 0.001879 0.217E-04 21383.1047
|
|
154 -229.404964 0.196E-03 0.130122 0.195E-02 0.001879 0.216E-04 21473.3477
|
|
155 -229.404944 0.196E-03 0.129920 0.195E-02 0.001877 0.216E-04 21535.3653
|
|
156 -229.404934 0.195E-03 0.129859 0.194E-02 0.001875 0.215E-04 21573.1648
|
|
157 -229.404927 0.194E-03 0.129777 0.193E-02 0.001875 0.213E-04 21610.0011
|
|
159 -229.404957 0.193E-03 0.130143 0.193E-02 0.001878 0.212E-04 21702.8224
|
|
160 -229.404962 0.191E-03 0.130242 0.192E-02 0.001877 0.210E-04 21734.2074
|
|
163 -229.404997 0.189E-03 0.130565 0.189E-02 0.001881 0.208E-04 21864.8956
|
|
165 -229.405023 0.192E-03 0.130794 0.191E-02 0.001884 0.210E-04 21925.1744
|
|
167 -229.405010 0.190E-03 0.130664 0.190E-02 0.001883 0.208E-04 21983.8634
|
|
168 -229.405028 0.189E-03 0.130827 0.189E-02 0.001885 0.208E-04 22021.3067
|
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741 -229.404973 0.886E-04 0.129810 0.875E-03 0.001882 0.977E-05 34968.2405
|
|
744 -229.404972 0.886E-04 0.129828 0.876E-03 0.001881 0.976E-05 35014.2713
|
|
746 -229.404968 0.885E-04 0.129790 0.875E-03 0.001881 0.975E-05 35051.9776
|
|
751 -229.404959 0.883E-04 0.129685 0.873E-03 0.001880 0.973E-05 35128.2958
|
|
755 -229.404969 0.881E-04 0.129821 0.872E-03 0.001881 0.970E-05 35171.1312
|
|
756 -229.404972 0.880E-04 0.129859 0.872E-03 0.001881 0.969E-05 35186.8022
|
|
759 -229.404977 0.878E-04 0.129914 0.870E-03 0.001882 0.967E-05 35210.2274
|
|
760 -229.404980 0.878E-04 0.129942 0.869E-03 0.001882 0.966E-05 35256.4920
|
|
762 -229.404994 0.880E-04 0.130077 0.872E-03 0.001883 0.968E-05 35276.3505
|
|
763 -229.404990 0.880E-04 0.130048 0.872E-03 0.001883 0.968E-05 35287.8411
|
|
764 -229.404996 0.881E-04 0.130093 0.872E-03 0.001884 0.969E-05 35307.5948
|
|
765 -229.404991 0.881E-04 0.130047 0.872E-03 0.001883 0.969E-05 35322.7658
|
|
768 -229.404998 0.880E-04 0.130121 0.871E-03 0.001884 0.968E-05 35375.7923
|
|
769 -229.404991 0.881E-04 0.130062 0.872E-03 0.001883 0.970E-05 35391.6334
|
|
770 -229.404988 0.881E-04 0.130041 0.871E-03 0.001883 0.970E-05 35406.0633
|
|
775 -229.404988 0.881E-04 0.130051 0.871E-03 0.001882 0.969E-05 35473.7567
|
|
777 -229.404995 0.880E-04 0.130116 0.870E-03 0.001883 0.969E-05 35519.3289
|
|
778 -229.404994 0.879E-04 0.130100 0.869E-03 0.001883 0.968E-05 35537.1077
|
|
781 -229.404985 0.878E-04 0.130015 0.868E-03 0.001882 0.966E-05 35576.9923
|
|
783 -229.404998 0.889E-04 0.130140 0.880E-03 0.001883 0.975E-05 35589.4871
|
|
784 -229.405000 0.888E-04 0.130158 0.879E-03 0.001884 0.974E-05 35608.2087
|
|
785 -229.404996 0.887E-04 0.130122 0.879E-03 0.001883 0.974E-05 35624.0090
|
|
786 -229.405000 0.887E-04 0.130177 0.879E-03 0.001884 0.973E-05 35630.9177
|
|
788 -229.405005 0.887E-04 0.130251 0.881E-03 0.001884 0.971E-05 35663.4369
|
|
789 -229.405008 0.886E-04 0.130277 0.880E-03 0.001884 0.970E-05 35669.0159
|
|
793 -229.405011 0.884E-04 0.130302 0.878E-03 0.001885 0.968E-05 35709.0967
|
|
794 -229.405011 0.883E-04 0.130297 0.877E-03 0.001885 0.967E-05 35728.3043
|
|
795 -229.405010 0.882E-04 0.130287 0.876E-03 0.001885 0.966E-05 35755.6671
|
|
799 -229.405007 0.879E-04 0.130246 0.873E-03 0.001884 0.963E-05 35820.5837
|
|
801 -229.405017 0.883E-04 0.130343 0.876E-03 0.001885 0.967E-05 35864.3384
|
|
802 -229.405025 0.885E-04 0.130419 0.878E-03 0.001886 0.969E-05 35878.1494
|
|
803 -229.405030 0.886E-04 0.130465 0.878E-03 0.001887 0.970E-05 35893.4654
|
|
804 -229.405029 0.885E-04 0.130454 0.877E-03 0.001887 0.969E-05 35904.4502
|
|
805 -229.405032 0.884E-04 0.130475 0.876E-03 0.001887 0.968E-05 35929.3188
|
|
806 -229.405038 0.885E-04 0.130558 0.879E-03 0.001888 0.968E-05 35941.1662
|
|
808 -229.405039 0.883E-04 0.130557 0.877E-03 0.001888 0.966E-05 35995.2734
|
|
812 -229.405033 0.882E-04 0.130524 0.875E-03 0.001887 0.964E-05 36014.1194
|
|
813 -229.405032 0.881E-04 0.130523 0.874E-03 0.001886 0.964E-05 36017.6095
|
|
817 -229.405032 0.878E-04 0.130526 0.872E-03 0.001887 0.961E-05 36059.0864
|
|
818 -229.405033 0.877E-04 0.130527 0.871E-03 0.001887 0.960E-05 36082.1998
|
|
819 -229.405033 0.876E-04 0.130532 0.870E-03 0.001887 0.959E-05 36088.7629
|
|
820 -229.405032 0.875E-04 0.130515 0.869E-03 0.001887 0.958E-05 36105.6379
|
|
826 -229.405029 0.868E-04 0.130474 0.862E-03 0.001886 0.950E-05 36167.5850
|
|
828 -229.405032 0.868E-04 0.130520 0.863E-03 0.001887 0.949E-05 36230.7703
|
|
831 -229.405027 0.865E-04 0.130476 0.861E-03 0.001886 0.946E-05 36250.9939
|
|
832 -229.405025 0.865E-04 0.130453 0.860E-03 0.001886 0.945E-05 36278.7638
|
|
833 -229.405026 0.864E-04 0.130454 0.859E-03 0.001886 0.944E-05 36301.9001
|
|
835 -229.405021 0.863E-04 0.130399 0.858E-03 0.001886 0.943E-05 36335.1903
|
|
836 -229.405021 0.862E-04 0.130407 0.857E-03 0.001885 0.942E-05 36369.1870
|
|
842 -229.405014 0.859E-04 0.130344 0.854E-03 0.001885 0.938E-05 36401.9423
|
|
843 -229.405016 0.858E-04 0.130361 0.853E-03 0.001885 0.938E-05 36429.7247
|
|
844 -229.405020 0.858E-04 0.130389 0.853E-03 0.001885 0.937E-05 36437.7910
|
|
846 -229.405024 0.856E-04 0.130423 0.851E-03 0.001886 0.936E-05 36454.9092
|
|
851 -229.405027 0.858E-04 0.130485 0.854E-03 0.001886 0.936E-05 36515.7279
|
|
856 -229.405031 0.854E-04 0.130514 0.850E-03 0.001886 0.933E-05 36586.9513
|
|
857 -229.405032 0.854E-04 0.130520 0.849E-03 0.001887 0.932E-05 36604.3945
|
|
861 -229.405049 0.856E-04 0.130709 0.853E-03 0.001888 0.933E-05 36632.7856
|
|
862 -229.405047 0.855E-04 0.130684 0.852E-03 0.001888 0.932E-05 36648.7641
|
|
864 -229.405052 0.854E-04 0.130726 0.852E-03 0.001889 0.931E-05 36656.5703
|
|
866 -229.405053 0.857E-04 0.130751 0.855E-03 0.001889 0.933E-05 36687.2863
|
|
870 -229.405058 0.856E-04 0.130797 0.854E-03 0.001889 0.933E-05 36743.7645
|
|
872 -229.405069 0.858E-04 0.130902 0.855E-03 0.001890 0.935E-05 36744.8643
|
|
876 -229.405073 0.857E-04 0.130925 0.853E-03 0.001891 0.934E-05 36776.8100
|
|
877 -229.405078 0.857E-04 0.130993 0.855E-03 0.001891 0.933E-05 36787.9130
|
|
878 -229.405080 0.856E-04 0.131016 0.854E-03 0.001891 0.932E-05 36800.6099
|
|
882 -229.405086 0.853E-04 0.131079 0.851E-03 0.001892 0.928E-05 36860.5822
|
|
886 -229.405089 0.853E-04 0.131096 0.851E-03 0.001892 0.929E-05 36924.5980
|
|
887 -229.405085 0.853E-04 0.131056 0.851E-03 0.001892 0.928E-05 36942.6572
|
|
888 -229.405089 0.853E-04 0.131091 0.851E-03 0.001893 0.928E-05 36955.4607
|
|
889 -229.405090 0.852E-04 0.131106 0.850E-03 0.001893 0.927E-05 36984.8849
|
|
890 -229.405090 0.851E-04 0.131097 0.849E-03 0.001893 0.926E-05 36991.9124
|
|
891 -229.405090 0.850E-04 0.131098 0.848E-03 0.001893 0.925E-05 37012.7427
|
|
892 -229.405091 0.849E-04 0.131097 0.847E-03 0.001893 0.924E-05 37031.8389
|
|
895 -229.405084 0.848E-04 0.131040 0.845E-03 0.001892 0.923E-05 37080.3597
|
|
896 -229.405080 0.848E-04 0.131004 0.845E-03 0.001892 0.923E-05 37117.1400
|
|
899 -229.405083 0.847E-04 0.131024 0.845E-03 0.001892 0.923E-05 37130.6577
|
|
901 -229.405082 0.845E-04 0.131018 0.843E-03 0.001892 0.921E-05 37150.5809
|
|
904 -229.405081 0.843E-04 0.131032 0.840E-03 0.001892 0.918E-05 37207.9228
|
|
910 -229.405077 0.838E-04 0.131012 0.835E-03 0.001891 0.914E-05 37271.7170
|
|
911 -229.405074 0.838E-04 0.130983 0.835E-03 0.001891 0.913E-05 37299.2160
|
|
912 -229.405072 0.837E-04 0.130961 0.834E-03 0.001890 0.912E-05 37308.5654
|
|
915 -229.405075 0.835E-04 0.130987 0.832E-03 0.001891 0.910E-05 37334.5295
|
|
916 -229.405071 0.835E-04 0.130947 0.832E-03 0.001890 0.910E-05 37341.2185
|
|
918 -229.405066 0.834E-04 0.130914 0.831E-03 0.001890 0.910E-05 37395.9882
|
|
921 -229.405073 0.833E-04 0.130963 0.829E-03 0.001891 0.909E-05 37435.0523
|
|
923 -229.405071 0.832E-04 0.130951 0.828E-03 0.001890 0.908E-05 37439.4882
|
|
924 -229.405071 0.831E-04 0.130944 0.827E-03 0.001890 0.907E-05 37487.3797
|
|
927 -229.405073 0.829E-04 0.130967 0.825E-03 0.001891 0.905E-05 37503.1362
|
|
931 -229.405086 0.829E-04 0.131095 0.825E-03 0.001892 0.905E-05 37561.3863
|
|
936 -229.405088 0.825E-04 0.131111 0.821E-03 0.001892 0.901E-05 37642.2114
|
|
937 -229.405089 0.824E-04 0.131116 0.821E-03 0.001892 0.900E-05 37660.9100
|
|
939 -229.405092 0.823E-04 0.131136 0.819E-03 0.001893 0.899E-05 37693.1994
|
|
941 -229.405096 0.822E-04 0.131164 0.818E-03 0.001893 0.898E-05 37712.8095
|
|
943 -229.405099 0.820E-04 0.131188 0.816E-03 0.001894 0.896E-05 37749.0915
|
|
946 -229.405096 0.818E-04 0.131157 0.814E-03 0.001893 0.893E-05 37787.1202
|
|
947 -229.405094 0.817E-04 0.131138 0.813E-03 0.001893 0.893E-05 37789.3580
|
|
949 -229.405092 0.816E-04 0.131125 0.811E-03 0.001893 0.891E-05 37841.7584
|
|
950 -229.405092 0.815E-04 0.131130 0.811E-03 0.001893 0.890E-05 37856.4479
|
|
955 -229.405081 0.814E-04 0.131026 0.809E-03 0.001892 0.889E-05 37915.9005
|
|
959 -229.405077 0.813E-04 0.130999 0.808E-03 0.001891 0.888E-05 37994.1320
|
|
961 -229.405077 0.811E-04 0.131002 0.807E-03 0.001891 0.886E-05 38005.4915
|
|
962 -229.405075 0.811E-04 0.130982 0.806E-03 0.001891 0.886E-05 38010.9330
|
|
964 -229.405071 0.810E-04 0.130942 0.805E-03 0.001890 0.885E-05 38037.9510
|
|
965 -229.405072 0.809E-04 0.130948 0.804E-03 0.001891 0.884E-05 38046.3070
|
|
966 -229.405071 0.808E-04 0.130929 0.804E-03 0.001891 0.883E-05 38063.1934
|
|
967 -229.405069 0.807E-04 0.130920 0.803E-03 0.001890 0.882E-05 38113.0452
|
|
971 -229.405069 0.806E-04 0.130912 0.801E-03 0.001890 0.881E-05 38142.9682
|
|
974 -229.405061 0.805E-04 0.130828 0.801E-03 0.001890 0.880E-05 38176.2582
|
|
975 -229.405062 0.804E-04 0.130841 0.800E-03 0.001890 0.879E-05 38199.3160
|
|
976 -229.405065 0.804E-04 0.130866 0.799E-03 0.001890 0.879E-05 38230.3806
|
|
981 -229.405056 0.801E-04 0.130785 0.796E-03 0.001889 0.876E-05 38264.5350
|
|
985 -229.405055 0.799E-04 0.130770 0.794E-03 0.001889 0.874E-05 38326.3304
|
|
986 -229.405058 0.799E-04 0.130810 0.794E-03 0.001889 0.873E-05 38346.1671
|
|
987 -229.405060 0.798E-04 0.130823 0.794E-03 0.001889 0.872E-05 38372.4769
|
|
989 -229.405066 0.798E-04 0.130886 0.794E-03 0.001890 0.872E-05 38398.9860
|
|
991 -229.405071 0.798E-04 0.130932 0.794E-03 0.001891 0.872E-05 38415.4180
|
|
996 -229.405071 0.795E-04 0.130931 0.791E-03 0.001891 0.869E-05 38470.4368
|
|
998 -229.405065 0.795E-04 0.130881 0.791E-03 0.001890 0.869E-05 38498.1265
|
|
1001 -229.405070 0.795E-04 0.130953 0.791E-03 0.001890 0.869E-05 38519.7992
|
|
1003 -229.405069 0.794E-04 0.130936 0.789E-03 0.001890 0.868E-05 38550.4602
|
|
1005 -229.405068 0.792E-04 0.130925 0.788E-03 0.001890 0.866E-05 38594.8293
|
|
1010 -229.405064 0.789E-04 0.130871 0.785E-03 0.001890 0.863E-05 38613.8501
|
|
1015 -229.405069 0.788E-04 0.130907 0.784E-03 0.001890 0.862E-05 38674.1932
|
|
1017 -229.405070 0.787E-04 0.130935 0.783E-03 0.001890 0.860E-05 38695.8870
|
|
1018 -229.405068 0.787E-04 0.130910 0.783E-03 0.001890 0.860E-05 38714.5442
|
|
1019 -229.405067 0.786E-04 0.130910 0.782E-03 0.001890 0.859E-05 38723.0542
|
|
1021 -229.405063 0.786E-04 0.130868 0.782E-03 0.001890 0.860E-05 38754.2144
|
|
1022 -229.405066 0.786E-04 0.130892 0.781E-03 0.001890 0.859E-05 38764.0025
|
|
1027 -229.405069 0.783E-04 0.130905 0.778E-03 0.001890 0.856E-05 38825.3144
|
|
1029 -229.405069 0.782E-04 0.130893 0.777E-03 0.001891 0.854E-05 38853.3287
|
|
1031 -229.405071 0.786E-04 0.130924 0.782E-03 0.001891 0.857E-05 38865.0446
|
|
1033 -229.405065 0.785E-04 0.130872 0.781E-03 0.001890 0.857E-05 38896.4787
|
|
1037 -229.405075 0.784E-04 0.130944 0.780E-03 0.001891 0.857E-05 38961.0592
|
|
1044 -229.405085 0.780E-04 0.131034 0.776E-03 0.001892 0.853E-05 39027.8222
|
|
1045 -229.405085 0.780E-04 0.131038 0.775E-03 0.001892 0.852E-05 39053.1382
|
|
1047 -229.405089 0.779E-04 0.131099 0.775E-03 0.001893 0.851E-05 39079.2541
|
|
1049 -229.405089 0.778E-04 0.131103 0.773E-03 0.001893 0.850E-05 39094.3089
|
|
1050 -229.405089 0.777E-04 0.131108 0.772E-03 0.001893 0.849E-05 39112.4068
|
|
1051 -229.405090 0.776E-04 0.131114 0.772E-03 0.001893 0.848E-05 39114.0179
|
|
1056 -229.405086 0.774E-04 0.131065 0.769E-03 0.001892 0.846E-05 39173.8557
|
|
1057 -229.405085 0.773E-04 0.131054 0.769E-03 0.001892 0.846E-05 39198.3743
|
|
1058 -229.405084 0.773E-04 0.131039 0.768E-03 0.001892 0.845E-05 39211.4360
|
|
1062 -229.405085 0.770E-04 0.131053 0.766E-03 0.001892 0.842E-05 39249.6069
|
|
1067 -229.405083 0.768E-04 0.131027 0.764E-03 0.001892 0.839E-05 39329.0025
|
|
1072 -229.405082 0.764E-04 0.131019 0.761E-03 0.001892 0.835E-05 39383.2553
|
|
1073 -229.405083 0.764E-04 0.131026 0.760E-03 0.001892 0.835E-05 39566.9408
|
|
1098 -229.405100 0.758E-04 0.131169 0.753E-03 0.001894 0.829E-05 39572.8145
|
|
1099 -229.405096 0.758E-04 0.131135 0.753E-03 0.001894 0.829E-05 39574.5776
|
|
1100 -229.405100 0.759E-04 0.131162 0.753E-03 0.001894 0.830E-05 39575.8625
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.894238503402521E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.562027 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46493.903652 s ] [ CPU TIME: 5027355.409464 s ] <<<<< ..
|
|
|
|
* Number of generators 83885694
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.562038 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46495.761676 s ] [ CPU TIME: 5027357.267335 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885694
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9799298509540261
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -229.38978201
|
|
# PT2 -0.01531756 0.00007585
|
|
# rPT2 -0.01528860 0.00007571
|
|
#
|
|
# E+PT2 -229.40509957 0.00007585
|
|
# E+rPT2 -229.40507061 0.00007571
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.218596294757969E-003
|
|
E = -229.389782010217
|
|
Variance = 0.131162428918029 +/- 7.531529307968847E-004
|
|
PT norm = 4.352285035935171E-002 +/- 9.531811476284977E-005
|
|
PT2 = -1.531755750089045E-002 +/- 7.585001981178374E-005
|
|
rPT2 = -1.528859725131400E-002 +/- 7.570661342966307E-005
|
|
E+PT2 = -229.405099567717 +/- 7.585001981178374E-005
|
|
E+rPT2 = -229.405070607468 +/- 7.570661342966307E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.702019 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46531.175039 s ] [ CPU TIME: 5031095.559808 s ] <<<<< ..
|
|
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 161.108229763207
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Ven = -858.127741113970
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Vee = 238.333367264732
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Vecp = 0.000000000000000E+000
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T = 229.296362075814
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.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 51.702103 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46923.112094 s ] [ CPU TIME: 5081050.668920 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46923.436942 s ] [ CPU TIME: 5081086.276900 s ] <<<<< ..
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46923.700061 s ] [ CPU TIME: 5081111.293724 s ] <<<<< ..
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 51.702133 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46924.907991 s ] [ CPU TIME: 5081160.408556 s ] <<<<< ..
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* Number of unique alpha determinants 4979242
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* Number of unique beta determinants 4966739
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* Saved determinants 167772160
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.. >>>>> [ RES MEM : 78.197437 GB ] [ VIRT MEM : 88.369118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 58094.117748 s ] [ CPU TIME: 5111197.792915 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 167772160
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* Number of threads for diagonalization 128
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* Memory(Gb) 161.1357528679073
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -229.3897820102 0.001219 0.456E-03
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1 -229.3930725411 0.000934 0.234E-04
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2 -229.3931481986 0.000942 0.283E-05
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