1636 lines
116 KiB
Plaintext
1636 lines
116 KiB
Plaintext
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Master : irene4014
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Slaves : irene5132,irene5780,irene4069,irene5677,irene5678,irene5781,irene5675,irene5784,irene5679
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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 triazine_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 22:42:33
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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 : triazine_opt
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Task server running : tcp://10.131.0.15:41279
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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: 0.000293 s ] [ CPU TIME: 0.043115 s ] <<<<< ..
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* mo_num 99
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MO map initialized: 12253725
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095299 s ] [ CPU TIME: 0.278347 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130744 s ] [ CPU TIME: 4.781927 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 : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173647 s ] [ CPU TIME: 10.230680 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181968 s ] [ CPU TIME: 11.285276 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185737 s ] [ CPU TIME: 11.762262 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.186471 s ] [ CPU TIME: 11.855984 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190109 s ] [ CPU TIME: 12.303138 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190771 s ] [ CPU TIME: 12.389200 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195326 s ] [ CPU TIME: 12.906989 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.201741 s ] [ CPU TIME: 13.668395 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220118 s ] [ CPU TIME: 16.002633 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019562 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.276823 s ] [ CPU TIME: 23.196324 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022038 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.360511 s ] [ CPU TIME: 27.973343 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.385099 s ] [ CPU TIME: 31.093920 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022320 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.409551 s ] [ CPU TIME: 34.200917 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.412619 s ] [ CPU TIME: 34.591124 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022346 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.415690 s ] [ CPU TIME: 34.980877 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 -1.118759 -0.645916
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C 6.000000 0.000000 0.000000 1.291831
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C 6.000000 0.000000 1.118759 -0.645916
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N 7.000000 0.000000 -1.188663 0.686275
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N 7.000000 0.000000 1.188663 0.686275
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N 7.000000 0.000000 0.000000 -1.372550
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H 1.000000 0.000000 2.054778 -1.186327
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H 1.000000 0.000000 -2.054778 -1.186327
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H 1.000000 0.000000 0.000000 2.372653
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0808 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 93.1132259368896 MB
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Number of AO integrals : 8083149
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cpu time : 333.863842000000 s
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wall time : 2.90341281890869 s ( x 114.990138441798 )
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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 : 0.143673 GB ] [ VIRT MEM : 8.968220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.153287 s ] [ CPU TIME: 345.193090 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.05917 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.906090 GB ] [ VIRT MEM : 11.633564 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.439513 s ] [ CPU TIME: 352.671814 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.906090 GB ] [ VIRT MEM : 11.633564 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.443378 s ] [ CPU TIME: 353.166732 s ] <<<<< ..
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23.80952 % in 3.53353190422058 s 233.729133605957 MB
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Molecular integrals provided:
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Size of MO map 233.729171752930 MB
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Number of MO integrals: 12252387
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cpu time : 404.584415000000 s
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wall time : 4.54954814910889 s ( x 88.9284829481902 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.699355 s ] [ CPU TIME: 757.905228 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.707998 s ] [ CPU TIME: 759.002031 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.733404 s ] [ CPU TIME: 762.230949 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.734364 s ] [ CPU TIME: 762.352754 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 3.489933 GB ] [ VIRT MEM : 12.355289 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 177.965473 s ] [ CPU TIME: 2274.563056 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 4.114929 GB ] [ VIRT MEM : 12.981274 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 220.771536 s ] [ CPU TIME: 2692.346014 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 4.114929 GB ] [ VIRT MEM : 12.981274 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 220.782448 s ] [ CPU TIME: 2692.346472 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.114929 GB ] [ VIRT MEM : 12.981274 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 220.809458 s ] [ CPU TIME: 2692.346747 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1789711
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* Number of unique beta determinants 1790197
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.248264 GB ] [ VIRT MEM : 23.704758 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 267.981738 s ] [ CPU TIME: 4880.127524 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.248264 GB ] [ VIRT MEM : 23.704758 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 267.982557 s ] [ CPU TIME: 4880.211920 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.248264 GB ] [ VIRT MEM : 23.704758 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 267.984328 s ] [ CPU TIME: 4880.386120 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.258568 GB ] [ VIRT MEM : 23.760242 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 268.158605 s ] [ CPU TIME: 4902.416369 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.258568 GB ] [ VIRT MEM : 23.760242 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 268.160373 s ] [ CPU TIME: 4902.642523 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.260021 GB ] [ VIRT MEM : 23.760242 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 268.247482 s ] [ CPU TIME: 4913.792489 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 : 10.978767 GB ] [ VIRT MEM : 21.023643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1154.120945 s ] [ CPU TIME: 6331.166721 s ] <<<<< ..
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.. >>>>> [ RES MEM : 10.978767 GB ] [ VIRT MEM : 21.023643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1154.121226 s ] [ CPU TIME: 6331.209244 s ] <<<<< ..
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* Nuclear repulsion energy 212.1077264149157
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.978767 GB ] [ VIRT MEM : 21.023643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1154.122187 s ] [ CPU TIME: 6331.331075 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 13.323330 GB ] [ VIRT MEM : 23.369854 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1155.957129 s ] [ CPU TIME: 6361.177637 s ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 13.326530 GB ] [ VIRT MEM : 23.369987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1156.242917 s ] [ CPU TIME: 6383.874504 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1164.504694 s ] [ CPU TIME: 6488.514763 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1164.505377 s ] [ CPU TIME: 6488.515047 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1164.505987 s ] [ CPU TIME: 6488.515299 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1164.506579 s ] [ CPU TIME: 6488.515543 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1164.651716 s ] [ CPU TIME: 6488.515830 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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||
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||
|
|
.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1164.653236 s ] [ CPU TIME: 6488.516121 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1164.653812 s ] [ CPU TIME: 6488.516353 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1164.654437 s ] [ CPU TIME: 6488.516594 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: csf_based ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.578171 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1164.665049 s ] [ CPU TIME: 6489.822058 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.578171 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1164.665732 s ] [ CPU TIME: 6489.912775 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.578171 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1164.666382 s ] [ CPU TIME: 6489.994861 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.827038 GB ] [ VIRT MEM : 25.826702 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.059691 s ] [ CPU TIME: 6514.793611 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.132408 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.485829 s ] [ CPU TIME: 6569.304461 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.132408 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.489269 s ] [ CPU TIME: 6569.745593 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.132408 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.491949 s ] [ CPU TIME: 6570.085392 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.132454 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.492203 s ] [ CPU TIME: 6570.119547 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 68.14676951617002
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -279.5865415610 0.002502 0.619E-10
|
||
|
|
1 -279.5865415612 0.002502 0.219E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.043262 GB ] [ VIRT MEM : 77.487957 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2940.833757 s ] [ CPU TIME: 10521.408730 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.855709 GB ] [ VIRT MEM : 25.922997 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2942.241948 s ] [ CPU TIME: 10522.811874 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -279.5865415612209
|
||
|
|
* S^2 of state 1 0.2502454966131225E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.261543 GB ] [ VIRT MEM : 24.299255 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3219.197827 s ] [ CPU TIME: 12266.320361 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942932
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.980358 GB ] [ VIRT MEM : 26.019482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3220.631396 s ] [ CPU TIME: 12279.455506 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.297577 GB ] [ VIRT MEM : 26.332474 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3221.086723 s ] [ CPU TIME: 12337.676574 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.297577 GB ] [ VIRT MEM : 26.332474 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3221.087656 s ] [ CPU TIME: 12337.800904 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.293579 GB ] [ VIRT MEM : 26.339725 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3244.144878 s ] [ CPU TIME: 12641.067783 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942932
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.928127 GB ] [ VIRT MEM : 31.966217 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3246.696638 s ] [ CPU TIME: 12669.410640 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -279.5865415612209
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.844856 GB ] [ VIRT MEM : 35.877201 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3269.629207 s ] [ CPU TIME: 14806.600473 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942932
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.844856 GB ] [ VIRT MEM : 35.877201 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3270.492095 s ] [ CPU TIME: 14807.462992 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942932
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 42715050
|
||
|
|
* Number of fragmented tasks 14420
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 55.81548312172293
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 93
|
||
|
|
Active MOs:
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.606987 GB ] [ VIRT MEM : 75.625896 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3377.207029 s ] [ CPU TIME: 16774.548651 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 67.160809 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3382.749062 s ] [ CPU TIME: 17391.314046 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 67.164585 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3382.750432 s ] [ CPU TIME: 17391.494863 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 67.167103 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3382.751519 s ] [ CPU TIME: 17391.633457 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 67.168865 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3382.752409 s ] [ CPU TIME: 17391.748138 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -279.617557 0.495E-02 0.251227 0.365E-01 0.004047 0.670E-03 4719.6025
|
||
|
|
4 -279.617508 0.332E-02 0.249692 0.245E-01 0.004049 0.450E-03 5509.6143
|
||
|
|
5 -279.617850 0.254E-02 0.253137 0.189E-01 0.004083 0.342E-03 6193.6775
|
||
|
|
6 -279.618795 0.227E-02 0.262638 0.183E-01 0.004176 0.292E-03 6945.9684
|
||
|
|
7 -279.619483 0.204E-02 0.271115 0.177E-01 0.004231 0.251E-03 7422.5218
|
||
|
|
8 -279.619003 0.182E-02 0.265645 0.162E-01 0.004189 0.221E-03 8111.6488
|
||
|
|
9 -279.619476 0.167E-02 0.268293 0.145E-01 0.004263 0.208E-03 8773.4999
|
||
|
|
10 -279.619231 0.151E-02 0.265446 0.132E-01 0.004242 0.187E-03 8932.2923
|
||
|
|
11 -279.619695 0.144E-02 0.268763 0.124E-01 0.004306 0.181E-03 9093.3056
|
||
|
|
12 -279.620016 0.136E-02 0.270556 0.115E-01 0.004357 0.173E-03 9467.2715
|
||
|
|
13 -279.620309 0.128E-02 0.273304 0.109E-01 0.004389 0.162E-03 9581.1602
|
||
|
|
14 -279.620041 0.122E-02 0.270598 0.105E-01 0.004362 0.152E-03 9939.6094
|
||
|
|
15 -279.620486 0.122E-02 0.275228 0.108E-01 0.004403 0.148E-03 10207.5109
|
||
|
|
16 -279.620729 0.116E-02 0.277380 0.103E-01 0.004431 0.141E-03 10247.5000
|
||
|
|
17 -279.620824 0.110E-02 0.278244 0.973E-02 0.004445 0.133E-03 10374.7405
|
||
|
|
18 -279.621161 0.109E-02 0.281405 0.971E-02 0.004483 0.131E-03 10549.9120
|
||
|
|
19 -279.621006 0.104E-02 0.279537 0.939E-02 0.004471 0.124E-03 11045.6944
|
||
|
|
20 -279.621010 0.987E-03 0.279909 0.891E-02 0.004467 0.118E-03 11462.8450
|
||
|
|
21 -279.620849 0.952E-03 0.278606 0.857E-02 0.004447 0.114E-03 11525.8914
|
||
|
|
22 -279.620536 0.960E-03 0.275800 0.865E-02 0.004410 0.115E-03 11656.0199
|
||
|
|
23 -279.620555 0.917E-03 0.275645 0.826E-02 0.004416 0.110E-03 11751.3190
|
||
|
|
24 -279.620473 0.882E-03 0.274839 0.796E-02 0.004407 0.105E-03 11948.1552
|
||
|
|
25 -279.620666 0.868E-03 0.276351 0.778E-02 0.004431 0.104E-03 11992.1453
|
||
|
|
26 -279.620607 0.836E-03 0.275982 0.748E-02 0.004423 0.100E-03 12071.3775
|
||
|
|
27 -279.620390 0.833E-03 0.274064 0.746E-02 0.004397 0.995E-04 12542.2377
|
||
|
|
28 -279.620393 0.803E-03 0.274078 0.718E-02 0.004398 0.959E-04 12919.1539
|
||
|
|
29 -279.620259 0.787E-03 0.272828 0.705E-02 0.004382 0.938E-04 13175.8637
|
||
|
|
30 -279.620357 0.768E-03 0.273528 0.685E-02 0.004396 0.919E-04 13505.3156
|
||
|
|
31 -279.620304 0.744E-03 0.273111 0.663E-02 0.004389 0.892E-04 13617.4798
|
||
|
|
32 -279.620291 0.720E-03 0.273420 0.643E-02 0.004382 0.866E-04 13867.6694
|
||
|
|
33 -279.620464 0.719E-03 0.274915 0.641E-02 0.004403 0.868E-04 13988.4343
|
||
|
|
34 -279.620482 0.698E-03 0.275194 0.622E-02 0.004403 0.841E-04 14278.6057
|
||
|
|
35 -279.620379 0.685E-03 0.274228 0.611E-02 0.004392 0.825E-04 14369.7494
|
||
|
|
36 -279.620375 0.666E-03 0.274097 0.594E-02 0.004392 0.801E-04 14466.9960
|
||
|
|
37 -279.620458 0.653E-03 0.275179 0.588E-02 0.004398 0.781E-04 14573.3637
|
||
|
|
38 -279.620528 0.640E-03 0.275813 0.577E-02 0.004406 0.764E-04 14662.7941
|
||
|
|
39 -279.620472 0.626E-03 0.275411 0.563E-02 0.004400 0.747E-04 14787.0150
|
||
|
|
40 -279.620472 0.610E-03 0.275277 0.549E-02 0.004401 0.728E-04 14899.3924
|
||
|
|
41 -279.620612 0.611E-03 0.276452 0.549E-02 0.004418 0.730E-04 15142.9715
|
||
|
|
42 -279.620603 0.597E-03 0.276435 0.535E-02 0.004416 0.713E-04 15328.5746
|
||
|
|
43 -279.620688 0.589E-03 0.277443 0.532E-02 0.004422 0.699E-04 15557.9984
|
||
|
|
44 -279.620623 0.579E-03 0.276806 0.524E-02 0.004415 0.687E-04 15655.4763
|
||
|
|
45 -279.620533 0.573E-03 0.276151 0.517E-02 0.004403 0.682E-04 15725.7579
|
||
|
|
46 -279.620440 0.568E-03 0.275436 0.511E-02 0.004390 0.679E-04 15774.0409
|
||
|
|
47 -279.620371 0.560E-03 0.274994 0.502E-02 0.004380 0.672E-04 16014.2130
|
||
|
|
48 -279.620217 0.571E-03 0.273654 0.510E-02 0.004361 0.685E-04 16080.8285
|
||
|
|
49 -279.620292 0.564E-03 0.274161 0.502E-02 0.004371 0.679E-04 16169.1866
|
||
|
|
50 -279.620466 0.579E-03 0.275537 0.511E-02 0.004393 0.700E-04 16301.6268
|
||
|
|
51 -279.620545 0.574E-03 0.276290 0.507E-02 0.004402 0.693E-04 16410.3149
|
||
|
|
52 -279.620568 0.563E-03 0.276676 0.498E-02 0.004402 0.679E-04 16528.5780
|
||
|
|
53 -279.620553 0.552E-03 0.276491 0.489E-02 0.004401 0.666E-04 16550.8981
|
||
|
|
54 -279.620438 0.555E-03 0.275514 0.491E-02 0.004387 0.669E-04 16715.5836
|
||
|
|
55 -279.620626 0.576E-03 0.277158 0.509E-02 0.004409 0.693E-04 16718.0211
|
||
|
|
56 -279.620650 0.566E-03 0.277011 0.500E-02 0.004418 0.686E-04 16797.2194
|
||
|
|
58 -279.620562 0.551E-03 0.276171 0.487E-02 0.004408 0.666E-04 16888.0364
|
||
|
|
60 -279.620459 0.537E-03 0.275142 0.476E-02 0.004398 0.649E-04 16894.8663
|
||
|
|
61 -279.620405 0.531E-03 0.274768 0.470E-02 0.004390 0.642E-04 17015.9128
|
||
|
|
62 -279.620425 0.522E-03 0.275096 0.463E-02 0.004390 0.631E-04 17067.5269
|
||
|
|
63 -279.620395 0.515E-03 0.274726 0.457E-02 0.004388 0.621E-04 17142.9373
|
||
|
|
64 -279.620436 0.509E-03 0.275056 0.451E-02 0.004393 0.614E-04 17178.0193
|
||
|
|
65 -279.620377 0.504E-03 0.274624 0.446E-02 0.004385 0.611E-04 17211.0114
|
||
|
|
66 -279.620395 0.497E-03 0.274895 0.440E-02 0.004386 0.601E-04 17215.0581
|
||
|
|
67 -279.620523 0.506E-03 0.276092 0.450E-02 0.004401 0.611E-04 17235.4249
|
||
|
|
68 -279.620554 0.499E-03 0.276344 0.443E-02 0.004404 0.603E-04 17317.2408
|
||
|
|
69 -279.620555 0.491E-03 0.276215 0.437E-02 0.004406 0.595E-04 17391.4096
|
||
|
|
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|
|
1765 -279.620244 0.986E-04 0.274113 0.910E-03 0.004360 0.114E-04 41732.3287
|
||
|
|
1767 -279.620242 0.985E-04 0.274103 0.909E-03 0.004359 0.114E-04 41737.9871
|
||
|
|
1774 -279.620237 0.982E-04 0.274053 0.907E-03 0.004359 0.114E-04 41739.7534
|
||
|
|
1777 -279.620234 0.981E-04 0.274029 0.905E-03 0.004358 0.114E-04 41808.7986
|
||
|
|
1781 -279.620235 0.979E-04 0.274030 0.904E-03 0.004359 0.113E-04 41810.8246
|
||
|
|
1784 -279.620239 0.978E-04 0.274073 0.903E-03 0.004359 0.113E-04 41821.1061
|
||
|
|
1787 -279.620237 0.976E-04 0.274053 0.902E-03 0.004359 0.113E-04 41837.7303
|
||
|
|
1790 -279.620235 0.975E-04 0.274032 0.900E-03 0.004359 0.113E-04 41868.7497
|
||
|
|
1796 -279.620240 0.975E-04 0.274090 0.902E-03 0.004359 0.113E-04 41887.7805
|
||
|
|
1800 -279.620237 0.974E-04 0.274074 0.900E-03 0.004359 0.113E-04 41904.8710
|
||
|
|
1813 -279.620242 0.970E-04 0.274123 0.896E-03 0.004359 0.112E-04 41914.4639
|
||
|
|
1818 -279.620251 0.968E-04 0.274183 0.895E-03 0.004360 0.112E-04 42008.0073
|
||
|
|
1828 -279.620254 0.964E-04 0.274208 0.891E-03 0.004361 0.112E-04 42024.5717
|
||
|
|
1831 -279.620260 0.964E-04 0.274276 0.891E-03 0.004361 0.112E-04 42040.7958
|
||
|
|
1836 -279.620255 0.963E-04 0.274233 0.890E-03 0.004361 0.111E-04 42059.3702
|
||
|
|
1840 -279.620263 0.963E-04 0.274304 0.890E-03 0.004362 0.112E-04 42071.4398
|
||
|
|
1853 -279.620263 0.959E-04 0.274322 0.887E-03 0.004361 0.111E-04 42083.1773
|
||
|
|
1855 -279.620264 0.958E-04 0.274331 0.886E-03 0.004361 0.111E-04 42084.9016
|
||
|
|
1856 -279.620265 0.958E-04 0.274342 0.886E-03 0.004362 0.111E-04 42147.8867
|
||
|
|
1861 -279.620278 0.957E-04 0.274454 0.885E-03 0.004363 0.111E-04 42163.9411
|
||
|
|
1864 -279.620271 0.957E-04 0.274386 0.885E-03 0.004362 0.111E-04 42178.6199
|
||
|
|
1868 -279.620269 0.955E-04 0.274373 0.883E-03 0.004362 0.110E-04 42193.7885
|
||
|
|
1872 -279.620273 0.954E-04 0.274405 0.882E-03 0.004362 0.110E-04 42206.8121
|
||
|
|
1876 -279.620274 0.952E-04 0.274408 0.880E-03 0.004363 0.110E-04 42228.0210
|
||
|
|
1879 -279.620276 0.951E-04 0.274436 0.879E-03 0.004363 0.110E-04 42242.4278
|
||
|
|
1896 -279.620260 0.947E-04 0.274279 0.876E-03 0.004361 0.109E-04 42246.3777
|
||
|
|
1897 -279.620262 0.947E-04 0.274297 0.876E-03 0.004361 0.109E-04 42248.1964
|
||
|
|
1898 -279.620259 0.947E-04 0.274271 0.875E-03 0.004361 0.109E-04 42313.3131
|
||
|
|
1899 -279.620263 0.947E-04 0.274311 0.876E-03 0.004361 0.109E-04 42323.0879
|
||
|
|
1903 -279.620256 0.946E-04 0.274240 0.876E-03 0.004361 0.109E-04 42333.9213
|
||
|
|
1906 -279.620247 0.946E-04 0.274165 0.875E-03 0.004359 0.109E-04 42360.5893
|
||
|
|
1913 -279.620246 0.945E-04 0.274166 0.874E-03 0.004359 0.109E-04 42376.9482
|
||
|
|
1919 -279.620254 0.943E-04 0.274229 0.873E-03 0.004360 0.109E-04 42424.5943
|
||
|
|
1941 -279.620254 0.941E-04 0.274235 0.869E-03 0.004360 0.109E-04 42487.1581
|
||
|
|
1943 -279.620253 0.941E-04 0.274227 0.869E-03 0.004360 0.109E-04 42499.8455
|
||
|
|
1950 -279.620244 0.939E-04 0.274142 0.868E-03 0.004359 0.109E-04 42525.0870
|
||
|
|
1953 -279.620234 0.940E-04 0.274053 0.869E-03 0.004358 0.109E-04 42532.1513
|
||
|
|
1958 -279.620235 0.938E-04 0.274083 0.867E-03 0.004358 0.108E-04 42549.6460
|
||
|
|
1965 -279.620234 0.936E-04 0.274052 0.866E-03 0.004358 0.108E-04 42583.2461
|
||
|
|
1969 -279.620232 0.935E-04 0.274030 0.864E-03 0.004358 0.108E-04 42599.8549
|
||
|
|
1985 -279.620230 0.935E-04 0.274006 0.864E-03 0.004358 0.108E-04 42669.5047
|
||
|
|
1988 -279.620223 0.934E-04 0.273944 0.863E-03 0.004357 0.108E-04 42677.2127
|
||
|
|
1995 -279.620219 0.932E-04 0.273918 0.861E-03 0.004356 0.108E-04 42709.9105
|
||
|
|
2003 -279.620222 0.929E-04 0.273935 0.859E-03 0.004357 0.107E-04 42722.0792
|
||
|
|
2012 -279.620223 0.926E-04 0.273935 0.856E-03 0.004357 0.107E-04 42759.4125
|
||
|
|
2015 -279.620224 0.925E-04 0.273944 0.855E-03 0.004357 0.107E-04 42771.1439
|
||
|
|
2030 -279.620220 0.922E-04 0.273915 0.852E-03 0.004356 0.107E-04 42784.7450
|
||
|
|
2033 -279.620220 0.922E-04 0.273923 0.852E-03 0.004356 0.107E-04 42836.2231
|
||
|
|
2034 -279.620218 0.921E-04 0.273902 0.852E-03 0.004356 0.107E-04 42840.4039
|
||
|
|
2036 -279.620221 0.921E-04 0.273929 0.851E-03 0.004357 0.107E-04 42846.7764
|
||
|
|
2043 -279.620223 0.919E-04 0.273946 0.849E-03 0.004357 0.106E-04 42872.8540
|
||
|
|
2045 -279.620225 0.918E-04 0.273961 0.849E-03 0.004357 0.106E-04 42882.2681
|
||
|
|
2047 -279.620228 0.918E-04 0.273980 0.848E-03 0.004357 0.106E-04 42894.0704
|
||
|
|
2054 -279.620234 0.916E-04 0.274023 0.846E-03 0.004358 0.106E-04 42923.9798
|
||
|
|
2055 -279.620232 0.915E-04 0.274013 0.846E-03 0.004358 0.106E-04 42929.1129
|
||
|
|
2057 -279.620231 0.915E-04 0.274004 0.845E-03 0.004358 0.106E-04 42937.9271
|
||
|
|
2075 -279.620245 0.908E-04 0.274122 0.840E-03 0.004360 0.105E-04 42942.5136
|
||
|
|
2076 -279.620245 0.908E-04 0.274120 0.840E-03 0.004359 0.105E-04 43004.4576
|
||
|
|
2077 -279.620247 0.908E-04 0.274129 0.839E-03 0.004360 0.105E-04 43009.7023
|
||
|
|
2078 -279.620245 0.907E-04 0.274108 0.839E-03 0.004360 0.105E-04 43014.4841
|
||
|
|
2085 -279.620235 0.906E-04 0.274020 0.838E-03 0.004359 0.105E-04 43049.1037
|
||
|
|
2087 -279.620235 0.905E-04 0.274024 0.837E-03 0.004358 0.105E-04 43057.4265
|
||
|
|
2090 -279.620237 0.904E-04 0.274048 0.836E-03 0.004358 0.105E-04 43081.6124
|
||
|
|
2097 -279.620241 0.902E-04 0.274074 0.834E-03 0.004359 0.104E-04 43091.5938
|
||
|
|
2099 -279.620239 0.902E-04 0.274052 0.834E-03 0.004359 0.104E-04 43101.7600
|
||
|
|
2101 -279.620240 0.901E-04 0.274056 0.833E-03 0.004359 0.104E-04 43117.2695
|
||
|
|
2119 -279.620258 0.900E-04 0.274228 0.832E-03 0.004361 0.104E-04 43173.0529
|
||
|
|
2121 -279.620260 0.899E-04 0.274244 0.831E-03 0.004361 0.104E-04 43179.7261
|
||
|
|
2122 -279.620260 0.899E-04 0.274245 0.831E-03 0.004361 0.104E-04 43191.6951
|
||
|
|
2132 -279.620266 0.897E-04 0.274311 0.829E-03 0.004362 0.104E-04 43218.5028
|
||
|
|
2133 -279.620263 0.897E-04 0.274284 0.829E-03 0.004362 0.104E-04 43226.0372
|
||
|
|
2134 -279.620262 0.896E-04 0.274270 0.829E-03 0.004361 0.104E-04 43228.6707
|
||
|
|
2140 -279.620263 0.895E-04 0.274273 0.828E-03 0.004362 0.103E-04 43260.9607
|
||
|
|
2143 -279.620261 0.894E-04 0.274259 0.827E-03 0.004361 0.103E-04 43275.6918
|
||
|
|
2146 -279.620256 0.893E-04 0.274213 0.826E-03 0.004361 0.103E-04 43278.5701
|
||
|
|
2150 -279.620258 0.892E-04 0.274228 0.825E-03 0.004361 0.103E-04 43286.7709
|
||
|
|
2166 -279.620264 0.888E-04 0.274283 0.822E-03 0.004362 0.103E-04 43354.9297
|
||
|
|
2171 -279.620263 0.887E-04 0.274272 0.820E-03 0.004362 0.103E-04 43365.5212
|
||
|
|
2179 -279.620258 0.887E-04 0.274239 0.820E-03 0.004361 0.102E-04 43388.2952
|
||
|
|
2180 -279.620256 0.886E-04 0.274228 0.820E-03 0.004361 0.102E-04 43391.5230
|
||
|
|
2181 -279.620255 0.886E-04 0.274223 0.820E-03 0.004360 0.102E-04 43398.5536
|
||
|
|
2190 -279.620246 0.884E-04 0.274134 0.818E-03 0.004360 0.102E-04 43444.5601
|
||
|
|
2196 -279.620250 0.883E-04 0.274167 0.816E-03 0.004360 0.102E-04 43448.8871
|
||
|
|
2198 -279.620250 0.883E-04 0.274169 0.816E-03 0.004360 0.102E-04 43461.3665
|
||
|
|
2218 -279.620244 0.877E-04 0.274115 0.811E-03 0.004359 0.101E-04 43521.4348
|
||
|
|
2219 -279.620244 0.877E-04 0.274118 0.811E-03 0.004359 0.101E-04 43523.7077
|
||
|
|
2222 -279.620243 0.877E-04 0.274098 0.811E-03 0.004359 0.101E-04 43536.4852
|
||
|
|
2229 -279.620256 0.877E-04 0.274228 0.810E-03 0.004361 0.101E-04 43577.9811
|
||
|
|
2231 -279.620258 0.876E-04 0.274250 0.810E-03 0.004361 0.101E-04 43591.5274
|
||
|
|
2244 -279.620255 0.874E-04 0.274233 0.809E-03 0.004360 0.101E-04 43617.3039
|
||
|
|
2245 -279.620259 0.875E-04 0.274261 0.809E-03 0.004361 0.101E-04 43621.2933
|
||
|
|
2249 -279.620254 0.874E-04 0.274219 0.808E-03 0.004360 0.101E-04 43632.4638
|
||
|
|
2266 -279.620247 0.870E-04 0.274144 0.803E-03 0.004360 0.101E-04 43689.2779
|
||
|
|
2267 -279.620252 0.870E-04 0.274188 0.804E-03 0.004360 0.101E-04 43699.3670
|
||
|
|
2271 -279.620251 0.869E-04 0.274186 0.803E-03 0.004360 0.101E-04 43707.3078
|
||
|
|
2277 -279.620247 0.868E-04 0.274150 0.802E-03 0.004359 0.101E-04 43727.2475
|
||
|
|
2283 -279.620248 0.867E-04 0.274168 0.801E-03 0.004360 0.100E-04 43743.7126
|
||
|
|
2287 -279.620244 0.866E-04 0.274125 0.800E-03 0.004359 0.100E-04 43760.3637
|
||
|
|
2294 -279.620245 0.864E-04 0.274145 0.799E-03 0.004359 0.100E-04 43784.4559
|
||
|
|
2296 -279.620246 0.864E-04 0.274152 0.798E-03 0.004359 0.100E-04 43789.3181
|
||
|
|
2299 -279.620246 0.863E-04 0.274143 0.797E-03 0.004359 0.999E-05 43803.4962
|
||
|
|
2323 -279.620237 0.854E-04 0.274076 0.789E-03 0.004358 0.989E-05 43866.5632
|
||
|
|
2330 -279.620239 0.853E-04 0.274102 0.788E-03 0.004358 0.987E-05 43869.1645
|
||
|
|
2351 -279.620238 0.848E-04 0.274095 0.784E-03 0.004358 0.982E-05 43897.3259
|
||
|
|
2363 -279.620242 0.847E-04 0.274121 0.782E-03 0.004359 0.981E-05 43921.0524
|
||
|
|
2389 -279.620233 0.840E-04 0.274054 0.776E-03 0.004357 0.973E-05 43942.6398
|
||
|
|
2391 -279.620233 0.840E-04 0.274048 0.776E-03 0.004357 0.972E-05 43956.7189
|
||
|
|
2403 -279.620219 0.838E-04 0.273937 0.774E-03 0.004356 0.971E-05 43979.4714
|
||
|
|
2449 -279.620214 0.828E-04 0.273893 0.765E-03 0.004355 0.959E-05 44029.3665
|
||
|
|
2450 -279.620216 0.828E-04 0.273908 0.765E-03 0.004355 0.959E-05 44050.7913
|
||
|
|
2469 -279.620238 0.828E-04 0.274130 0.765E-03 0.004358 0.958E-05 44057.8315
|
||
|
|
2487 -279.620237 0.826E-04 0.274107 0.763E-03 0.004358 0.957E-05 44089.9356
|
||
|
|
2488 -279.620237 0.826E-04 0.274113 0.762E-03 0.004358 0.956E-05 44100.3506
|
||
|
|
2507 -279.620230 0.822E-04 0.274027 0.760E-03 0.004357 0.953E-05 44115.7576
|
||
|
|
2512 -279.620236 0.822E-04 0.274085 0.759E-03 0.004358 0.952E-05 44127.1085
|
||
|
|
2528 -279.620243 0.819E-04 0.274159 0.757E-03 0.004359 0.949E-05 44141.8001
|
||
|
|
2565 -279.620235 0.814E-04 0.274074 0.752E-03 0.004358 0.943E-05 44207.2413
|
||
|
|
2576 -279.620230 0.812E-04 0.274023 0.750E-03 0.004357 0.940E-05 44210.9358
|
||
|
|
2586 -279.620233 0.812E-04 0.274051 0.750E-03 0.004358 0.940E-05 44229.7427
|
||
|
|
2608 -279.620229 0.802E-04 0.273992 0.742E-03 0.004358 0.927E-05 44249.3135
|
||
|
|
2616 -279.620230 0.800E-04 0.273998 0.740E-03 0.004358 0.924E-05 44265.7732
|
||
|
|
2626 -279.620231 0.798E-04 0.274014 0.738E-03 0.004358 0.922E-05 44280.8945
|
||
|
|
2634 -279.620234 0.796E-04 0.274033 0.737E-03 0.004358 0.920E-05 44287.5704
|
||
|
|
2645 -279.620236 0.794E-04 0.274049 0.734E-03 0.004358 0.917E-05 44311.3648
|
||
|
|
2686 -279.620223 0.787E-04 0.273945 0.728E-03 0.004357 0.908E-05 44313.5230
|
||
|
|
2693 -279.620225 0.788E-04 0.273958 0.729E-03 0.004357 0.909E-05 44376.0719
|
||
|
|
2696 -279.620224 0.787E-04 0.273948 0.728E-03 0.004357 0.909E-05 44379.6726
|
||
|
|
2710 -279.620216 0.785E-04 0.273869 0.726E-03 0.004356 0.906E-05 44393.2173
|
||
|
|
2724 -279.620218 0.782E-04 0.273898 0.724E-03 0.004356 0.904E-05 44415.1789
|
||
|
|
2734 -279.620226 0.781E-04 0.273966 0.723E-03 0.004357 0.902E-05 44437.3448
|
||
|
|
2736 -279.620230 0.781E-04 0.274002 0.723E-03 0.004357 0.902E-05 44456.7084
|
||
|
|
2769 -279.620226 0.777E-04 0.273942 0.719E-03 0.004357 0.898E-05 44488.3658
|
||
|
|
2813 -279.620221 0.770E-04 0.273896 0.713E-03 0.004357 0.890E-05 44536.7900
|
||
|
|
2815 -279.620222 0.770E-04 0.273904 0.712E-03 0.004357 0.889E-05 44562.7542
|
||
|
|
2845 -279.620236 0.766E-04 0.274008 0.709E-03 0.004359 0.886E-05 44592.8693
|
||
|
|
2860 -279.620235 0.764E-04 0.274014 0.707E-03 0.004359 0.882E-05 44608.8744
|
||
|
|
2869 -279.620240 0.762E-04 0.274053 0.705E-03 0.004359 0.880E-05 44611.3681
|
||
|
|
2873 -279.620240 0.761E-04 0.274059 0.704E-03 0.004359 0.879E-05 44620.4975
|
||
|
|
2896 -279.620234 0.759E-04 0.274006 0.702E-03 0.004358 0.877E-05 44656.3752
|
||
|
|
2931 -279.620236 0.754E-04 0.274025 0.697E-03 0.004359 0.871E-05 44703.8004
|
||
|
|
2934 -279.620219 0.745E-04 0.273867 0.690E-03 0.004357 0.860E-05 44718.8246
|
||
|
|
2945 -279.620226 0.744E-04 0.273944 0.690E-03 0.004357 0.858E-05 44721.4809
|
||
|
|
2949 -279.620221 0.744E-04 0.273906 0.690E-03 0.004357 0.858E-05 44736.2740
|
||
|
|
2970 -279.620220 0.740E-04 0.273902 0.687E-03 0.004357 0.854E-05 44759.2778
|
||
|
|
2980 -279.620235 0.739E-04 0.274033 0.686E-03 0.004358 0.853E-05 44768.9598
|
||
|
|
2981 -279.620236 0.739E-04 0.274043 0.686E-03 0.004358 0.853E-05 44775.0967
|
||
|
|
2984 -279.620235 0.739E-04 0.274032 0.685E-03 0.004358 0.852E-05 44787.5562
|
||
|
|
2991 -279.620235 0.738E-04 0.274022 0.684E-03 0.004358 0.851E-05 44796.1416
|
||
|
|
3017 -279.620230 0.734E-04 0.273977 0.681E-03 0.004358 0.846E-05 44829.0250
|
||
|
|
3055 -279.620219 0.729E-04 0.273891 0.676E-03 0.004356 0.840E-05 44867.5103
|
||
|
|
3067 -279.620222 0.727E-04 0.273927 0.675E-03 0.004357 0.838E-05 44895.3946
|
||
|
|
3080 -279.620221 0.725E-04 0.273923 0.673E-03 0.004357 0.836E-05 44924.3181
|
||
|
|
3096 -279.620230 0.723E-04 0.274019 0.671E-03 0.004357 0.833E-05 44939.0694
|
||
|
|
3103 -279.620233 0.722E-04 0.274050 0.670E-03 0.004358 0.832E-05 44946.1014
|
||
|
|
3115 -279.620239 0.720E-04 0.274103 0.669E-03 0.004358 0.830E-05 44951.1250
|
||
|
|
3122 -279.620245 0.720E-04 0.274167 0.669E-03 0.004359 0.829E-05 44981.1384
|
||
|
|
3145 -279.620248 0.718E-04 0.274203 0.667E-03 0.004359 0.826E-05 44992.8411
|
||
|
|
3172 -279.620246 0.716E-04 0.274198 0.665E-03 0.004359 0.825E-05 45034.2601
|
||
|
|
3189 -279.620246 0.713E-04 0.274193 0.662E-03 0.004359 0.823E-05 45056.9469
|
||
|
|
3216 -279.620237 0.711E-04 0.274119 0.660E-03 0.004358 0.820E-05 45091.8836
|
||
|
|
3227 -279.620234 0.710E-04 0.274101 0.658E-03 0.004357 0.819E-05 45107.0511
|
||
|
|
3232 -279.620233 0.709E-04 0.274084 0.658E-03 0.004357 0.818E-05 45114.7211
|
||
|
|
3235 -279.620232 0.710E-04 0.274082 0.658E-03 0.004357 0.819E-05 45118.0248
|
||
|
|
3259 -279.620236 0.706E-04 0.274123 0.655E-03 0.004357 0.815E-05 45156.1320
|
||
|
|
3269 -279.620238 0.706E-04 0.274140 0.655E-03 0.004358 0.814E-05 45162.4348
|
||
|
|
3298 -279.620239 0.703E-04 0.274147 0.652E-03 0.004358 0.811E-05 45203.8692
|
||
|
|
3315 -279.620239 0.702E-04 0.274148 0.651E-03 0.004358 0.810E-05 45219.3655
|
||
|
|
3316 -279.620237 0.701E-04 0.274137 0.650E-03 0.004358 0.809E-05 45232.2824
|
||
|
|
3341 -279.620243 0.698E-04 0.274195 0.648E-03 0.004358 0.806E-05 45269.4042
|
||
|
|
3353 -279.620223 0.683E-04 0.274048 0.636E-03 0.004356 0.786E-05 45279.4042
|
||
|
|
3358 -279.620226 0.682E-04 0.274067 0.635E-03 0.004356 0.785E-05 45282.3812
|
||
|
|
3361 -279.620223 0.682E-04 0.274046 0.635E-03 0.004356 0.785E-05 45289.2196
|
||
|
|
3389 -279.620225 0.679E-04 0.274061 0.632E-03 0.004356 0.781E-05 45320.4660
|
||
|
|
3395 -279.620228 0.679E-04 0.274079 0.632E-03 0.004356 0.781E-05 45350.3397
|
||
|
|
3425 -279.620241 0.676E-04 0.274195 0.630E-03 0.004358 0.778E-05 45379.5757
|
||
|
|
3438 -279.620237 0.675E-04 0.274162 0.628E-03 0.004357 0.776E-05 45384.6920
|
||
|
|
3448 -279.620232 0.675E-04 0.274103 0.628E-03 0.004357 0.776E-05 45406.2866
|
||
|
|
3477 -279.620233 0.672E-04 0.274122 0.625E-03 0.004357 0.772E-05 45436.3850
|
||
|
|
3478 -279.620236 0.672E-04 0.274153 0.626E-03 0.004357 0.772E-05 45526.4261
|
||
|
|
3566 -279.620237 0.665E-04 0.274158 0.619E-03 0.004357 0.764E-05 45527.4513
|
||
|
|
3586 -279.620238 0.663E-04 0.274166 0.617E-03 0.004357 0.761E-05 45529.1719
|
||
|
|
3587 -279.620236 0.663E-04 0.274151 0.617E-03 0.004357 0.761E-05 45532.0294
|
||
|
|
3590 -279.620236 0.662E-04 0.274146 0.617E-03 0.004357 0.761E-05 45535.2686
|
||
|
|
3591 -279.620234 0.662E-04 0.274134 0.617E-03 0.004357 0.761E-05 45536.6049
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
4.355820150804253E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.778065 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48973.102854 s ] [ CPU TIME: 5805845.250356 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942932
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.778076 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48974.032358 s ] [ CPU TIME: 5805846.179580 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942932
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9628502842273341
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -279.58654156
|
||
|
|
# PT2 -0.03368334 0.00006611
|
||
|
|
# rPT2 -0.03353726 0.00006582
|
||
|
|
#
|
||
|
|
# E+PT2 -279.62022490 0.00006611
|
||
|
|
# E+rPT2 -279.62007882 0.00006582
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.502454966131225E-003
|
||
|
|
E = -279.586541561221
|
||
|
|
Variance = 0.274049453445570 +/- 6.155690958717472E-004
|
||
|
|
PT norm = 6.599863749202897E-002 +/- 5.755504362726941E-005
|
||
|
|
PT2 = -3.368333834004997E-002 +/- 6.610888327804052E-005
|
||
|
|
rPT2 = -3.353725608419575E-002 +/- 6.582217372734919E-005
|
||
|
|
E+PT2 = -279.620224899561 +/- 6.610888327804052E-005
|
||
|
|
E+rPT2 = -279.620078817305 +/- 6.582217372734919E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.344353 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48995.819075 s ] [ CPU TIME: 5808293.445017 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 = 212.107726414916
|
||
|
|
Ven = -1076.49744906477
|
||
|
|
Vee = 305.442615926277
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 279.360565162357
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.344448 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49124.242313 s ] [ CPU TIME: 5824729.231250 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.344471 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49124.259715 s ] [ CPU TIME: 5824731.441646 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.344471 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49124.339093 s ] [ CPU TIME: 5824741.515232 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.344475 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49124.583386 s ] [ CPU TIME: 5824772.519926 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3100727
|
||
|
|
* Number of unique beta determinants 3102929
|
||
|
|
* Saved determinants 83886080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.375977 GB ] [ VIRT MEM : 51.005024 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 53820.000794 s ] [ CPU TIME: 5839239.319926 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) 133.7872131839395
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -279.5865415612 0.002502 0.103E-02
|
||
|
|
1 -279.5937606237 0.002088 0.767E-04
|
||
|
|
2 -279.5939173166 0.002111 0.658E-05
|
||
|
|
3 -279.5939396688 0.002132 0.987E-06
|
||
|
|
4 -279.5939444687 0.002133 0.282E-06
|
||
|
|
5 -279.5939455826 0.002130 0.733E-07
|
||
|
|
6 -279.5939458657 0.002128 0.208E-07
|
||
|
|
7 -279.5939459466 0.002127 0.577E-08
|