656 lines
35 KiB
Plaintext
656 lines
35 KiB
Plaintext
Date: 20/12/2020 21:21:12
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyridazine.restart
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Task server running : tcp://172.28.1.105:41279
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* mo_num 104
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079545 s ] [ CPU TIME: 5.089033 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091419 s ] [ CPU TIME: 5.834991 s ] <<<<< ..
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* N_int 2
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094528 s ] [ CPU TIME: 6.035151 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096260 s ] [ CPU TIME: 6.150534 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103312 s ] [ CPU TIME: 6.612306 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106573 s ] [ CPU TIME: 6.826866 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111274 s ] [ CPU TIME: 7.102515 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115634 s ] [ CPU TIME: 7.360108 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155426 s ] [ CPU TIME: 10.143157 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163408 s ] [ CPU TIME: 10.701492 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013191 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.343419 s ] [ CPU TIME: 22.638518 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.347064 s ] [ CPU TIME: 22.879208 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.350747 s ] [ CPU TIME: 23.123641 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.353875 s ] [ CPU TIME: 23.330695 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.688729 -1.225325
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C 6.000000 0.000000 -0.688729 -1.225325
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C 6.000000 0.000000 1.319090 0.018592
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C 6.000000 0.000000 -1.319090 0.018592
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N 7.000000 0.000000 0.667971 1.180619
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N 7.000000 0.000000 -0.667971 1.180619
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H 1.000000 0.000000 2.396137 0.102130
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H 1.000000 0.000000 -2.396137 0.102130
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H 1.000000 0.000000 1.264794 -2.137705
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H 1.000000 0.000000 -1.264794 -2.137705
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.518476486206 MB
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Number of AO integrals : 9772013
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cpu time : 375.361356000000 s
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wall time : 5.97834706306458 s ( x 62.7868124818409 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.130215 GB ] [ VIRT MEM : 5.193436 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.169997 s ] [ CPU TIME: 386.559552 s ] <<<<< ..
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Buffers : 39.22267 MB / core
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6.363636 % in 2.98227691650391 s 2.47127151489258 MB
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81.81818 % in 5.38104701042175 s 205.087104797363 MB
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Molecular integrals provided:
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Size of MO map 202.240749359131 MB
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Number of MO integrals: 10523711
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cpu time : 417.987623000000 s
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wall time : 7.15282917022705 s ( x 58.4366847092941 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.310958 s ] [ CPU TIME: 805.191622 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.313400 s ] [ CPU TIME: 805.364815 s ] <<<<< ..
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* Number of determinants 41943017
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* Dimension of the psi arrays 41943017
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Read psi_coef 41943017 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.262718 s ] [ CPU TIME: 2015.496551 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.263357 s ] [ CPU TIME: 2015.497004 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.062714 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.987885 s ] [ CPU TIME: 6683.090432 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 439.011078 s ] [ CPU TIME: 6684.076218 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 439.011917 s ] [ CPU TIME: 6684.131077 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.309429 GB ] [ VIRT MEM : 10.446281 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 443.292757 s ] [ CPU TIME: 6851.188050 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 443.295637 s ] [ CPU TIME: 6851.371525 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 443.304835 s ] [ CPU TIME: 6852.023764 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 443.312935 s ] [ CPU TIME: 6852.597840 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 443.313728 s ] [ CPU TIME: 6852.654550 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 443.315572 s ] [ CPU TIME: 6852.785419 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3411277
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* Number of unique alpha determinants 3431596
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 477.102513 s ] [ CPU TIME: 7541.112832 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 477.104302 s ] [ CPU TIME: 7541.240550 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 477.158449 s ] [ CPU TIME: 7545.026897 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 477.159292 s ] [ CPU TIME: 7545.086940 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 477.180804 s ] [ CPU TIME: 7545.402212 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 477.182660 s ] [ CPU TIME: 7545.533560 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17967.593183 s ] [ CPU TIME: 1188260.106770 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17967.631310 s ] [ CPU TIME: 1188260.107748 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17967.651564 s ] [ CPU TIME: 1188260.108724 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17967.651830 s ] [ CPU TIME: 1188260.108930 s ] <<<<< ..
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* Nuclear repulsion energy 208.2702930201580
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17967.683628 s ] [ CPU TIME: 1188260.110016 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17970.165537 s ] [ CPU TIME: 1188300.870942 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17970.190238 s ] [ CPU TIME: 1188300.871782 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17970.219615 s ] [ CPU TIME: 1188300.872946 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 18.428928 GB ] [ VIRT MEM : 29.481853 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17971.185769 s ] [ CPU TIME: 1188301.814485 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17972.462207 s ] [ CPU TIME: 1188393.445775 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17972.521986 s ] [ CPU TIME: 1188397.680513 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17972.544374 s ] [ CPU TIME: 1188399.266687 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17972.544727 s ] [ CPU TIME: 1188399.292258 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 41943017
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* Number of threads for diagonalization 72
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* Memory(Gb) 65.76256126537919
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -263.4257501633 0.007024 0.639E-10
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2 -263.4257501635 0.007024 0.198E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.364494 GB ] [ VIRT MEM : 77.951553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52970.069910 s ] [ CPU TIME: 3549364.448528 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.427101 GB ] [ VIRT MEM : 29.514034 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52972.254743 s ] [ CPU TIME: 3549372.031796 s ] <<<<< ..
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* Energy of state 1 -263.4257501635407
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* S^2 of state 1 0.7023712380347076E-02
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* Saved determinants 41943017
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53510.100484 s ] [ CPU TIME: 3555532.580964 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53510.121738 s ] [ CPU TIME: 3555532.581919 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53530.542359 s ] [ CPU TIME: 3555997.992995 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53530.583022 s ] [ CPU TIME: 3556000.862346 s ] <<<<< ..
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* Number of generators 41930021
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.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53530.677225 s ] [ CPU TIME: 3556007.628384 s ] <<<<< ..
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* Number of selectors 41930021
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* Number of comb teeth 100
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -263.4257501635407
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.. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53560.017680 s ] [ CPU TIME: 3557236.956268 s ] <<<<< ..
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* Number of generators 41930021
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.. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53560.108963 s ] [ CPU TIME: 3557237.047272 s ] <<<<< ..
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* Number of selectors 41930021
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 42625541
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* Number of fragmented tasks 11384
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* Number of threads for PT2 72
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* Memory (Gb) 36.89311319839209
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 98
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.131588 GB ] [ VIRT MEM : 54.263378 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53694.557613 s ] [ CPU TIME: 3558733.468723 s ] <<<<< ..
|
|
|
|
3 -263.5122536508 0.112E-02 0.6976930482 0.0110490236 5063.9502
|
|
4 -263.5125292906 0.768E-03 0.6994328769 0.0110859801 6013.9361
|
|
5 -263.5119489715 0.792E-03 0.6954732307 0.0109971103 6960.5479
|
|
6 -263.5128775761 0.108E-02 0.7057629201 0.0110841659 7858.4015
|
|
7 -263.5128905355 0.901E-03 0.7055344983 0.0110865257 8552.7918
|
|
8 -263.5121543510 0.991E-03 0.6970713972 0.0110269470 9433.4783
|
|
9 -263.5122302342 0.868E-03 0.6976805579 0.0110369917 10363.8917
|
|
10 -263.5124829229 0.790E-03 0.7001448421 0.0110628716 10773.7631
|
|
11 -263.5126019998 0.762E-03 0.7009966738 0.0110804414 10826.5657
|
|
12 -263.5123050783 0.757E-03 0.6975915042 0.0110560067 11372.6049
|
|
13 -263.5123943570 0.701E-03 0.6985756283 0.0110664218 11560.2308
|
|
14 -263.5122430469 0.666E-03 0.6963383925 0.0110615164 12163.8259
|
|
15 -263.5123604806 0.620E-03 0.6961340981 0.0110936433 12625.3004
|
|
16 -263.5122842331 0.585E-03 0.6955404221 0.0110838252 12941.3697
|
|
18 -263.5123493103 0.524E-03 0.6965093314 0.0110844888 13292.3530
|
|
19 -263.5124632571 0.509E-03 0.6969280618 0.0111100893 14014.4743
|
|
20 -263.5123740212 0.491E-03 0.6963544023 0.0110963011 14700.9468
|
|
21 -263.5123557712 0.467E-03 0.6960381093 0.0110944909 15032.4208
|
|
22 -263.5122402910 0.464E-03 0.6941972975 0.0110936017 15099.8375
|
|
23 -263.5122115267 0.445E-03 0.6937458494 0.0110940117 15297.3379
|
|
24 -263.5121639794 0.428E-03 0.6933908039 0.0110864616 15593.3658
|
|
25 -263.5120335587 0.429E-03 0.6921990821 0.0110701073 15871.2361
|
|
26 -263.5119652755 0.418E-03 0.6920689628 0.0110557306 16234.4137
|
|
27 -263.5119195343 0.405E-03 0.6918975137 0.0110468759 16506.9452
|
|
28 -263.5119435574 0.371E-03 0.6921809476 0.0110474156 17052.4027
|
|
29 -263.5119254878 0.358E-03 0.6919360199 0.0110465759 17548.2010
|
|
30 -263.5121522160 0.383E-03 0.6943500817 0.0110681828 18079.7338
|
|
31 -263.5121201101 0.371E-03 0.6946145025 0.0110573951 18196.4537
|
|
32 -263.5121268812 0.360E-03 0.6948171914 0.0110554987 18747.8985
|
|
33 -263.5121491600 0.354E-03 0.6948963839 0.0110594875 18898.8407
|
|
34 -263.5120726904 0.352E-03 0.6940439584 0.0110532386 19463.2218
|
|
35 -263.5120380268 0.339E-03 0.6934989037 0.0110530587 20049.7039
|
|
37 -263.5121354043 0.369E-03 0.6946512740 0.0110603933 20273.6298
|
|
38 -263.5121492222 0.359E-03 0.6948924297 0.0110610742 20295.2358
|
|
40 -263.5121816885 0.351E-03 0.6958473226 0.0110568592 20479.1335
|
|
41 -263.5122091177 0.343E-03 0.6960768020 0.0110608462 20831.0093
|
|
42 -263.5121802158 0.336E-03 0.6958665781 0.0110576284 21287.4837
|
|
43 -263.5121543930 0.330E-03 0.6957798616 0.0110522937 21688.4313
|
|
44 -263.5121735629 0.323E-03 0.6959565067 0.0110544514 22049.6147
|
|
46 -263.5120623892 0.318E-03 0.6948189852 0.0110434655 22269.2935
|
|
47 -263.5121616651 0.327E-03 0.6958320590 0.0110532839 22370.0165
|
|
48 -263.5122169088 0.325E-03 0.6961727951 0.0110619679 22553.4749
|
|
49 -263.5121887752 0.324E-03 0.6959599427 0.0110583690 22822.7020
|
|
50 -263.5122205134 0.319E-03 0.6962020496 0.0110624402 23021.2413
|
|
51 -263.5121790875 0.315E-03 0.6958516854 0.0110569009 23151.6772
|
|
52 -263.5122377950 0.317E-03 0.6964161807 0.0110635604 23286.5031
|
|
53 -263.5122649177 0.313E-03 0.6967600326 0.0110659086 23449.5317
|
|
54 -263.5122459351 0.307E-03 0.6966800825 0.0110623185 23625.9245
|
|
55 -263.5122626192 0.292E-03 0.6966577923 0.0110671800 23771.2089
|
|
56 -263.5123196344 0.293E-03 0.6972696560 0.0110725553 24313.6570
|
|
59 -263.5122765074 0.280E-03 0.6970386664 0.0110656419 24362.4637
|
|
60 -263.5122638935 0.278E-03 0.6970105140 0.0110627203 24650.7069
|
|
63 -263.5123703554 0.305E-03 0.6982257257 0.0110716316 24786.5231
|
|
64 -263.5123620673 0.300E-03 0.6982322536 0.0110694958 24920.2210
|
|
65 -263.5123383294 0.297E-03 0.6979673686 0.0110675593 25395.1297
|
|
69 -263.5123687430 0.290E-03 0.6982466491 0.0110715029 25410.6582
|
|
71 -263.5124429334 0.287E-03 0.6989070623 0.0110802934 25558.0487
|
|
72 -263.5124120461 0.283E-03 0.6985281672 0.0110782110 25643.7177
|
|
73 -263.5124335056 0.280E-03 0.6986848980 0.0110807949 25681.9407
|
|
74 -263.5124085359 0.277E-03 0.6984069947 0.0110784822 25841.9793
|
|
75 -263.5124441698 0.276E-03 0.6987965846 0.0110815953 25988.0758
|
|
76 -263.5124330133 0.273E-03 0.6987749862 0.0110795659 26026.6711
|
|
77 -263.5124518902 0.270E-03 0.6989838425 0.0110814600 26278.9527
|
|
78 -263.5124422000 0.266E-03 0.6988847731 0.0110802185 26389.4068
|
|
79 -263.5124561141 0.263E-03 0.6990913088 0.0110809957 26412.0950
|
|
80 -263.5124392113 0.261E-03 0.6989335917 0.0110788066 26675.9845
|
|
81 -263.5124127472 0.250E-03 0.6986412499 0.0110766536 26738.1880
|
|
82 -263.5123672714 0.251E-03 0.6980747817 0.0110736401 26833.3082
|
|
83 -263.5123620538 0.248E-03 0.6978995657 0.0110747016 26868.2642
|
|
84 -263.5123675166 0.245E-03 0.6979106588 0.0110756772 27104.3521
|
|
85 -263.5123742111 0.242E-03 0.6979572638 0.0110767608 27136.1647
|
|
86 -263.5123309558 0.244E-03 0.6974651828 0.0110730337 27314.4075
|
|
87 -263.5123189911 0.241E-03 0.6973476620 0.0110716895 27494.8226
|
|
89 -263.5122627171 0.238E-03 0.6970079160 0.0110626492 27588.3331
|
|
90 -263.5122442902 0.236E-03 0.6968342251 0.0110608224 27620.5078
|
|
91 -263.5122302270 0.234E-03 0.6967254192 0.0110590709 27838.5079
|
|
92 -263.5122178179 0.235E-03 0.6965773492 0.0110586203 27961.0539
|
|
93 -263.5122054995 0.233E-03 0.6964934969 0.0110569158 28091.4845
|
|
94 -263.5122206492 0.231E-03 0.6965583262 0.0110597254 28100.8467
|
|
95 -263.5122252767 0.228E-03 0.6965760933 0.0110604007 28180.6888
|
|
96 -263.5122101575 0.227E-03 0.6964185697 0.0110588465 28246.4192
|
|
97 -263.5122308030 0.225E-03 0.6966325075 0.0110609307 28452.1639
|
|
98 -263.5122139993 0.223E-03 0.6964889869 0.0110589972 28532.1227
|
|
100 -263.5122079682 0.222E-03 0.6963083120 0.0110602271 28589.1491
|
|
101 -263.5121753148 0.222E-03 0.6959705028 0.0110570746 28693.8634
|
|
103 -263.5121762063 0.218E-03 0.6960510266 0.0110564025 28844.6426
|
|
104 -263.5121678665 0.216E-03 0.6959686144 0.0110554474 28989.9667
|
|
105 -263.5121799495 0.214E-03 0.6961055655 0.0110561444 29145.1037
|
|
107 -263.5122186767 0.217E-03 0.6964905176 0.0110602245 29223.6320
|
|
108 -263.5122493105 0.218E-03 0.6968929477 0.0110620011 29236.5109
|
|
109 -263.5122508995 0.216E-03 0.6969209259 0.0110620870 29308.7697
|
|
110 -263.5122736053 0.215E-03 0.6971929249 0.0110640532 29506.5411
|
|
111 -263.5122818629 0.213E-03 0.6972562806 0.0110651839 29578.4979
|
|
112 -263.5122657923 0.212E-03 0.6971079776 0.0110634855 29629.8847
|
|
113 -263.5122261190 0.204E-03 0.6967556350 0.0110587922 29770.9648
|
|
114 -263.5121870871 0.206E-03 0.6963672127 0.0110547255 29962.8838
|
|
115 -263.5121756397 0.204E-03 0.6962412622 0.0110535716 30090.1838
|
|
118 -263.5121750787 0.200E-03 0.6962161889 0.0110538962 30197.6882
|
|
119 -263.5121689120 0.198E-03 0.6961067787 0.0110538377 30201.7880
|
|
120 -263.5121594075 0.197E-03 0.6959950283 0.0110532813 30390.4326
|
|
121 -263.5121338216 0.197E-03 0.6957458995 0.0110505913 30406.2800
|
|
122 -263.5121538301 0.196E-03 0.6959202933 0.0110530217 30504.4851
|
|
123 -263.5121782172 0.196E-03 0.6961140415 0.0110555846 30698.1499
|
|
124 -263.5121695998 0.195E-03 0.6959929593 0.0110551456 30901.3817
|
|
125 -263.5121696328 0.193E-03 0.6959692905 0.0110552750 31064.9061
|
|
126 -263.5121938769 0.193E-03 0.6961039215 0.0110590030 31216.3046
|
|
127 -263.5122013066 0.192E-03 0.6961783726 0.0110598546 31250.5557
|
|
128 -263.5121713885 0.192E-03 0.6958920242 0.0110566598 31475.1155
|
|
131 -263.5121659176 0.187E-03 0.6957866419 0.0110570605 31596.7747
|
|
133 -263.5121532607 0.185E-03 0.6956296860 0.0110561960 31651.8176
|
|
134 -263.5121772553 0.185E-03 0.6958289487 0.0110591709 31746.5869
|
|
135 -263.5121704155 0.184E-03 0.6957882856 0.0110581519 31828.6999
|
|
136 -263.5121865031 0.183E-03 0.6959206537 0.0110601912 31979.4771
|
|
137 -263.5122070454 0.183E-03 0.6961163704 0.0110623830 32127.8468
|
|
138 -263.5122085179 0.182E-03 0.6960824100 0.0110630746 32244.1883
|
|
139 -263.5122074983 0.180E-03 0.6960671287 0.0110627096 32294.9989
|
|
141 -263.5122240937 0.181E-03 0.6961507811 0.0110653440 32404.7084
|
|
142 -263.5122496974 0.181E-03 0.6964451622 0.0110675119 32512.1425
|
|
143 -263.5122364326 0.181E-03 0.6962892471 0.0110664497 32697.1439
|
|
144 -263.5122148797 0.181E-03 0.6960754851 0.0110644735 32714.7312
|
|
145 -263.5122121884 0.179E-03 0.6960633611 0.0110640033 32736.1130
|
|
146 -263.5122112404 0.178E-03 0.6960264207 0.0110643258 32901.2831
|
|
147 -263.5122503053 0.176E-03 0.6963480703 0.0110696717 33022.2760
|
|
148 -263.5122588749 0.175E-03 0.6964339621 0.0110704656 33101.6886
|
|
149 -263.5122310560 0.176E-03 0.6961206098 0.0110681350 33255.2748
|
|
150 -263.5122212422 0.175E-03 0.6960449701 0.0110668526 33262.4396
|
|
151 -263.5122268378 0.174E-03 0.6960919899 0.0110676953 33340.2281
|
|
152 -263.5122465497 0.174E-03 0.6962947327 0.0110696174 33524.0444
|
|
153 -263.5122333997 0.173E-03 0.6961426118 0.0110686190 33689.1966
|
|
154 -263.5122410033 0.172E-03 0.6962153166 0.0110695565 33818.5893
|
|
155 -263.5122403980 0.171E-03 0.6961417277 0.0110702143 33932.6961
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87641.508958 s ] [ CPU TIME: 5912816.405305 s ] <<<<< ..
|
|
|
|
* Number of generators 41930021
|
|
|
|
.. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87641.599034 s ] [ CPU TIME: 5912816.494245 s ] <<<<< ..
|
|
|
|
* Number of selectors 41930021
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8983346540387753
|
|
|
|
Summary at N_det = 41943017
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.42575016
|
|
# PT2 -0.08649023 0.00017121
|
|
# rPT2 -0.08554325 0.00016933
|
|
#
|
|
# E+PT2 -263.51224040 0.00017121
|
|
# E+rPT2 -263.51129342 0.00016933
|
|
# ============ =============================
|
|
|
|
N_det = 41943017
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.023712380347076E-003
|
|
E = -263.425750163541
|
|
Variance = 0.696141727693514
|
|
PT norm = 0.105215085986048
|
|
PT2 = -8.649023444806711E-002
|
|
rPT2 = -8.554325231143087E-002
|
|
E+PT2 = -263.512240397989 +/- 1.712050363188408E-004
|
|
E+rPT2 = -263.511293415852 +/- 1.693305112683457E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.733227 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87663.978851 s ] [ CPU TIME: 5914006.381515 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.45593307345
|
|
Vee = 295.616318742811
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.143571146941
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.733616 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88124.101255 s ] [ CPU TIME: 5946985.167129 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.733620 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88124.165733 s ] [ CPU TIME: 5946989.726488 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.733631 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88124.198750 s ] [ CPU TIME: 5946992.058029 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.733643 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88124.315787 s ] [ CPU TIME: 5947000.318303 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 5219502
|
|
* Number of unique alpha determinants 5246571
|
|
|
|
.. >>>>> [ RES MEM : 47.229588 GB ] [ VIRT MEM : 57.672985 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162658.122241 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83885736
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 126.7488534003496
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4257500808 0.007024 0.111E-02
|
|
2 -263.4352476789 0.008765 0.178E-03
|
|
3 -263.4355982474 0.009106 0.268E-04
|
|
4 -263.4356525084 0.009248 0.160E-05
|
|
5 -263.4356602337 0.009271 0.264E-06
|
|
6 -263.4356617729 0.009272 0.713E-07
|
|
7 -263.4356621633 0.009274 0.171E-07
|
|
8 -263.4356622667 0.009274 0.438E-08
|
|
9 -263.4356622928 0.009274 0.109E-08
|
|
10 -263.4356622989 0.009274 0.250E-09
|