5389 lines
344 KiB
Plaintext
5389 lines
344 KiB
Plaintext
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Date: 14/02/2021 17:22:43
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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 : CBD_D4h
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Task server running : tcp://172.28.0.139:41279
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* mo_num 80
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004898 s ] [ CPU TIME: 1.290497 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064034 s ] [ CPU TIME: 5.350617 s ] <<<<< ..
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* N_int 2
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086049 s ] [ CPU TIME: 6.907236 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098295 s ] [ CPU TIME: 7.774237 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111630 s ] [ CPU TIME: 8.706333 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115090 s ] [ CPU TIME: 8.943076 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119039 s ] [ CPU TIME: 9.201899 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122891 s ] [ CPU TIME: 9.454124 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126838 s ] [ CPU TIME: 9.723812 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127961 s ] [ CPU TIME: 9.803467 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021381 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181121 s ] [ CPU TIME: 11.540270 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184067 s ] [ CPU TIME: 11.722336 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021564 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190138 s ] [ CPU TIME: 12.113193 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021568 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192578 s ] [ CPU TIME: 12.272262 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 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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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 : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 96.5103550000000 s
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wall time : 1.64714503288269 s ( x 58.5925058651914 )
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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 : 0.073586 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.806971 s ] [ CPU TIME: 106.915890 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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42.85714 % in 3.58220791816711 s 98.2743759155273 MB
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Molecular integrals provided:
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Size of MO map 98.2743759155273 MB
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Number of MO integrals: 5250410
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cpu time : 284.370409000000 s
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wall time : 4.40076088905334 s ( x 64.6184639813892 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.653515 GB ] [ VIRT MEM : 5.808460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.178409 s ] [ CPU TIME: 390.866657 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.653515 GB ] [ VIRT MEM : 5.808460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.180016 s ] [ CPU TIME: 390.979336 s ] <<<<< ..
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* Number of determinants 1321
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* Dimension of the psi arrays 100000
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Read psi_coef 1321 3
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.655968 GB ] [ VIRT MEM : 5.810699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.212388 s ] [ CPU TIME: 393.026830 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.655968 GB ] [ VIRT MEM : 5.810699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.213030 s ] [ CPU TIME: 393.072865 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.655167 GB ] [ VIRT MEM : 5.809860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.241389 s ] [ CPU TIME: 394.751247 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.655239 GB ] [ VIRT MEM : 5.809860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.479683 s ] [ CPU TIME: 411.571485 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.655239 GB ] [ VIRT MEM : 5.809860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.480308 s ] [ CPU TIME: 411.615005 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.655727 GB ] [ VIRT MEM : 5.812847 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.481641 s ] [ CPU TIME: 411.700179 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.488641 s ] [ CPU TIME: 412.151298 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.489278 s ] [ CPU TIME: 412.195742 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.490877 s ] [ CPU TIME: 412.305427 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.491539 s ] [ CPU TIME: 412.352694 s ] <<<<< ..
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* Number of unique alpha determinants 661
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* Number of unique beta determinants 661
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.703777 GB ] [ VIRT MEM : 5.876068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.494940 s ] [ CPU TIME: 412.583890 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.703777 GB ] [ VIRT MEM : 5.876068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.496281 s ] [ CPU TIME: 412.678031 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.707172 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.513438 s ] [ CPU TIME: 413.455131 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.707172 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.514075 s ] [ CPU TIME: 413.500250 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.708046 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.516923 s ] [ CPU TIME: 413.701242 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.708046 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.518560 s ] [ CPU TIME: 413.815790 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.969636 s ] [ CPU TIME: 445.729964 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.970326 s ] [ CPU TIME: 445.778637 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.971176 s ] [ CPU TIME: 445.838008 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.972335 s ] [ CPU TIME: 445.918557 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.972614 s ] [ CPU TIME: 445.938535 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.973625 s ] [ CPU TIME: 446.008614 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.104626 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.989728 s ] [ CPU TIME: 447.131866 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 1.104626 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.990720 s ] [ CPU TIME: 447.202070 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.105057 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.991977 s ] [ CPU TIME: 447.291104 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.105057 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.993223 s ] [ CPU TIME: 447.379142 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.105057 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.994775 s ] [ CPU TIME: 447.488700 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.995715 s ] [ CPU TIME: 447.555433 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.996825 s ] [ CPU TIME: 447.633146 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.997715 s ] [ CPU TIME: 447.696893 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.998153 s ] [ CPU TIME: 447.727748 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 3
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|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1321
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3829188644886017E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.5998161201 0.000000 0.174E-21 -153.5817495480 0.000000 0.130E-21 -153.4441684348 0.000000 0.906E-10
|
||
|
|
2 -153.5998161201 0.000000 0.245E-21 -153.5817495480 0.000000 0.564E-21 -153.4441684348 0.000000 0.240E-07
|
||
|
|
3 -153.5998161201 0.000000 0.849E-21 -153.5817495480 0.000000 0.329E-21 -153.4441684348 0.000000 0.664E-08
|
||
|
|
4 -153.5998161201 0.000000 0.628E-20 -153.5817495480 0.000000 0.354E-20 -153.4441684348 0.000000 0.345E-09
|
||
|
|
5 -153.5998161201 0.000000 0.139E-21 -153.5817495480 0.000000 0.398E-22 -153.4441684348 0.000000 0.159E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109180 GB ] [ VIRT MEM : 7.838596 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.131091 s ] [ CPU TIME: 457.163486 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109180 GB ] [ VIRT MEM : 7.838596 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.132375 s ] [ CPU TIME: 457.255976 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.5998161201482
|
||
|
|
* S^2 of state 1 0.3977733291260374E-26
|
||
|
|
* Energy of state 2 -153.5817495479936
|
||
|
|
* S^2 of state 2 0.3828437633975313E-24
|
||
|
|
* Energy of state 3 -153.4441684347717
|
||
|
|
* S^2 of state 3 0.1383834131989982E-09
|
||
|
|
* Saved determinants 1321
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838879 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.302097 s ] [ CPU TIME: 468.143504 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000 1.000000 1.000000
|
||
|
|
# Total weight 1.000000 2.028351 4.153579
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838879 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.302993 s ] [ CPU TIME: 468.208004 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838890 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.304213 s ] [ CPU TIME: 468.295562 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838890 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.304501 s ] [ CPU TIME: 468.316459 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 645
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838890 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.304828 s ] [ CPU TIME: 468.338912 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 645
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.5998161201482
|
||
|
|
* PT2 Energy denominator -153.5817495479936
|
||
|
|
* PT2 Energy denominator -153.4441684347717
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.115433 GB ] [ VIRT MEM : 7.851582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.314113 s ] [ CPU TIME: 469.005887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 357
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.115433 GB ] [ VIRT MEM : 7.851582 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.314385 s ] [ CPU TIME: 469.025943 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 357
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 357
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2504960965365171E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 76
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.128017 GB ] [ VIRT MEM : 7.866734 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.362504 s ] [ CPU TIME: 471.757031 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -154.1894257126 0.199 1.3818656495 0.8874572750 4.5354
|
||
|
|
356 -154.3607039732 0.00 1.5881247997 1.2930201235 4.5912
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.153343 GB ] [ VIRT MEM : 7.890186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.934653 s ] [ CPU TIME: 797.160462 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 371
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.153343 GB ] [ VIRT MEM : 7.890186 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.934952 s ] [ CPU TIME: 797.181856 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 371
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 371
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2505061466246843E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
268 -154.2596028108 0.355E-02 1.5697193536 0.3508110562 1.0002
|
||
|
|
370 -154.2603257756 0.00 1.5707352347 0.3512702875 1.1276
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.154148 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.086437 s ] [ CPU TIME: 876.151681 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 244
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.154148 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.086726 s ] [ CPU TIME: 876.172686 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 244
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 244
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2504149779677391E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
197 -154.0120591058 0.799E-02 1.5413821854 0.2549403156 1.0137
|
||
|
|
241 -154.0109571742 0.00 1.5337354870 0.2551222173 1.2163
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2288
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000 1.000000 1.000000
|
||
|
|
# Total weight 1.000000 2.028351 4.153579
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.155510 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.324176 s ] [ CPU TIME: 960.165925 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 645
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.155510 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.324461 s ] [ CPU TIME: 960.184894 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 645
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5000000 1.500000 1.240080
|
||
|
|
# Total weight 0.5000000 3.042527 5.150770
|
||
|
|
* Correlation ratio 0.1283977738092410E-02
|
||
|
|
|
||
|
|
Summary at N_det = 1321
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -153.59981612 -153.58174955 -153.44416843
|
||
|
|
# Excit. (au) 0.00000000 0.01806657 0.15564769
|
||
|
|
# Excit. (eV) 0.00000000 0.49161666 4.23539090
|
||
|
|
# PT2 -0.76088785 0.00000000 -0.67857623 0.00000000 -0.56678874 0.00000000
|
||
|
|
# rPT2 -0.33182781 0.00000000 -0.50217653 0.00000000 -0.45158052 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.36070397 0.00000000 -154.26032578 0.00000000 -154.01095717 0.00000000
|
||
|
|
# E+rPT2 -153.93164393 0.00000000 -154.08392608 0.00000000 -153.89574895 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.10037820 0.00000000 0.34974680 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 2.73143095 0.00000000 9.51709887 0.00000000
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1321
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 661
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.977733291260374E-027
|
||
|
|
E = -153.599816120148
|
||
|
|
Variance = 1.58812479971685
|
||
|
|
PT norm = 1.13711042715010
|
||
|
|
PT2 = -0.760887853016585
|
||
|
|
rPT2 = -0.331827813113162
|
||
|
|
E+PT2 = -154.360703973165 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.931643933261 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.828437633975313E-025
|
||
|
|
E = -153.581749547994
|
||
|
|
Variance = 1.57073523470655
|
||
|
|
PT norm = 0.592680594842987
|
||
|
|
PT2 = -0.678576227583263
|
||
|
|
rPT2 = -0.502176532599543
|
||
|
|
E+PT2 = -154.260325775577 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.083926080593 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 1.383834131989982E-010
|
||
|
|
E = -153.444168434772
|
||
|
|
Variance = 1.53373548697309
|
||
|
|
PT norm = 0.505096245576831
|
||
|
|
PT2 = -0.566788739455027
|
||
|
|
rPT2 = -0.451580516737395
|
||
|
|
E+PT2 = -154.010957174227 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.895748951509 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.806657215453811E-002 0.491616660845947
|
||
|
|
Delta E = 0.155647685376437 4.23539090307973
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.100378197587860 2.73143094870285
|
||
|
|
Delta E = 0.349746798937995 9.51709886992958
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -0.152282147331846 -4.14380991243696
|
||
|
|
Delta E = 3.589498175219319E-002 0.976752585891442
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.155510 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.328375 s ] [ CPU TIME: 960.433745 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 = 99.4498196070447
|
||
|
|
Ven = -555.999802332865
|
||
|
|
Vee = 149.513696602452
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.436470003220
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.442737545016
|
||
|
|
Vee = 149.773162441403
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.638005948575
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -551.309328314705
|
||
|
|
Vee = 145.545308296210
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 152.870031976679
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.378205 s ] [ CPU TIME: 963.829821 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.381501 s ] [ CPU TIME: 964.044196 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.385042 s ] [ CPU TIME: 964.282510 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.411920 s ] [ CPU TIME: 966.123667 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1142
|
||
|
|
* Number of unique beta determinants 1142
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.165722 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.442726 s ] [ CPU TIME: 968.305040 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 3612
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8288469165563583E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.5998245944 0.000007 0.175E+02 -153.5815265413 0.000207 0.156E+00 -153.4441896751 0.000020 0.787E-01
|
||
|
|
2 -153.7319574261 0.000569 0.547E-02 -153.6884013953 0.000082 0.206E+00 -153.5269800529 0.000044 0.343E-01
|
||
|
|
3 -153.7736467412 0.000851 0.880E-02 -153.7356329761 0.000196 0.537E-03 -153.6425392847 0.000187 0.217E-01
|
||
|
|
4 -153.7818379470 0.000135 0.457E-03 -153.7359326356 0.000096 0.632E-04 -153.6544390529 0.000086 0.170E-02
|
||
|
|
5 -153.7824461724 0.000013 0.567E-04 -153.7359710236 0.000017 0.202E-04 -153.6559450002 0.000013 0.164E-03
|
||
|
|
6 -153.7825431025 0.000001 0.518E-05 -153.7359782865 0.000001 0.131E-05 -153.6560607505 0.000004 0.132E-04
|
||
|
|
7 -153.7825514284 0.000001 0.594E-06 -153.7359792818 0.000000 0.120E-06 -153.6560663708 0.000001 0.182E-05
|
||
|
|
8 -153.7825521411 0.000000 0.812E-07 -153.7359794472 0.000000 0.277E-07 -153.6560668744 0.000000 0.309E-06
|
||
|
|
9 -153.7825522418 0.000000 0.873E-08 -153.7359794924 0.000000 0.622E-08 -153.6560670006 0.000000 0.186E-07
|
||
|
|
10 -153.7825522537 0.000000 0.739E-09 -153.7359795012 0.000000 0.843E-09 -153.6560670235 0.000000 0.442E-08
|
||
|
|
11 -153.7825522549 0.000000 0.174E-09 -153.7359795023 0.000000 0.151E-09 -153.6560670283 0.000000 0.161E-08
|
||
|
|
12 -153.7825522552 -0.000000 0.299E-10 -153.7359795025 0.000000 0.179E-10 -153.6560670304 0.000000 0.529E-09
|
||
|
|
13 -153.7825522552 -0.000000 0.431E-11 -153.7359795026 0.000000 0.242E-11 -153.6560670309 0.000000 0.131E-09
|
||
|
|
14 -153.7825522552 -0.000000 0.509E-12 -153.7359795026 0.000000 0.449E-12 -153.6560670311 0.000000 0.501E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.176090 GB ] [ VIRT MEM : 7.908237 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.986016 s ] [ CPU TIME: 1006.766860 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.174553 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.986641 s ] [ CPU TIME: 1006.812000 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7825522552226
|
||
|
|
* S^2 of state 1 -0.1021941412631783E-09
|
||
|
|
* Energy of state 2 -153.7359795025676
|
||
|
|
* S^2 of state 2 0.3926622467755409E-12
|
||
|
|
* Energy of state 3 -153.6560670311085
|
||
|
|
* S^2 of state 3 0.2508852201418224E-09
|
||
|
|
* Saved determinants 3612
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5000000 1.500000 1.240080
|
||
|
|
# Total weight 0.5000000 2.744900 1.264182
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.174553 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.249615 s ] [ CPU TIME: 1021.840419 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1669
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.174553 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.249923 s ] [ CPU TIME: 1021.862495 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1669
|
||
|
|
* Number of comb teeth 55
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7825522552226
|
||
|
|
* PT2 Energy denominator -153.7359795025676
|
||
|
|
* PT2 Energy denominator -153.6560670311085
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.175804 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.264110 s ] [ CPU TIME: 1022.852749 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1561
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.175804 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.264394 s ] [ CPU TIME: 1022.873291 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1561
|
||
|
|
* Number of comb teeth 25
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1561
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5060343619436026E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2055809155 0.269E-03 1.2570510757 0.1580690531 5.5436
|
||
|
|
1219 -154.2055592686 0.00 1.2565275906 0.1580883186 5.7367
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.043350 GB ] [ VIRT MEM : 7.763874 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.039322 s ] [ CPU TIME: 1422.614949 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1635
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.043350 GB ] [ VIRT MEM : 7.763874 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.039608 s ] [ CPU TIME: 1422.635656 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1635
|
||
|
|
* Number of comb teeth 37
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1635
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5060910601168871E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1437340368 0.298E-03 1.2182319452 0.1504116891 1.4242
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.043633 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.931904 s ] [ CPU TIME: 1554.460646 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1611
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.043633 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.932193 s ] [ CPU TIME: 1554.482026 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1611
|
||
|
|
* Number of comb teeth 6
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1611
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5060645926743746E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2296001017 0.689E-04 1.4765106261 0.2568549413 5.3912
|
||
|
|
1433 -154.2296880436 0.00 1.4769003801 0.2568786375 5.6047
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 6256
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5000000 1.500000 1.240080
|
||
|
|
# Total weight 0.5000000 2.744900 1.264182
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.044621 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.575119 s ] [ CPU TIME: 1945.760679 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1669
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.044621 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.575400 s ] [ CPU TIME: 1945.781506 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1669
|
||
|
|
* Number of comb teeth 55
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3804109 1.022747 1.860120
|
||
|
|
# Total weight 0.3804109 1.871558 1.896273
|
||
|
|
* Correlation ratio 0.3339790067673421
|
||
|
|
|
||
|
|
Summary at N_det = 3612
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -153.78255226 -153.73597950 -153.65606703
|
||
|
|
# Excit. (au) 0.00000000 0.04657275 0.12648522
|
||
|
|
# Excit. (eV) 0.00000000 1.26730965 3.44183960
|
||
|
|
# PT2 -0.42300701 0.00000000 -0.40784366 0.00013648 -0.57362101 0.00000000
|
||
|
|
# rPT2 -0.36526317 0.00000000 -0.35451914 0.00011863 -0.45638536 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.20555927 0.00000000 -154.14382317 0.00013648 -154.22968804 0.00000000
|
||
|
|
# E+rPT2 -154.14781543 0.00000000 -154.09049865 0.00011863 -154.11245239 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.06173610 0.00013648 -0.02412877 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 1.67992555 0.00371374 -0.65657767 0.00000000
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 3612
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 1018
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.021941412631783E-010
|
||
|
|
E = -153.782552255223
|
||
|
|
Variance = 1.25652759061653
|
||
|
|
PT norm = 0.397603217583646
|
||
|
|
PT2 = -0.423007013386783
|
||
|
|
rPT2 = -0.365263172575772
|
||
|
|
E+PT2 = -154.205559268609 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.147815427798 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.926622467755409E-013
|
||
|
|
E = -153.735979502568
|
||
|
|
Variance = 1.21894654699574
|
||
|
|
PT norm = 0.387831994900783
|
||
|
|
PT2 = -0.407843664202431
|
||
|
|
rPT2 = -0.354519143596783
|
||
|
|
E+PT2 = -154.143823166770 +/- 1.364773697670671E-004
|
||
|
|
E+rPT2 = -154.090498646164 +/- 1.186333011811777E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 2.508852201418224E-010
|
||
|
|
E = -153.656067031109
|
||
|
|
Variance = 1.47690038013477
|
||
|
|
PT norm = 0.506831961808924
|
||
|
|
PT2 = -0.573621012486334
|
||
|
|
rPT2 = -0.456385362410359
|
||
|
|
E+PT2 = -154.229688043595 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.112452393519 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.657275265500971E-002 1.26730964517300
|
||
|
|
Delta E = 0.126485224114077 3.44183960263289
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.173610183936107E-002 1.67992555423904
|
||
|
|
Delta E = -2.412877498547383E-002 -0.656577666598599
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.731678163400034E-002 1.55966967924602
|
||
|
|
Delta E = 3.536303427947018E-002 0.962277552218835
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.982313186886
|
||
|
|
Vee = 149.822816906755
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.927124417863
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.530576293843
|
||
|
|
Vee = 149.557554152988
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.787223031243
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.800026106478
|
||
|
|
Vee = 149.849112706867
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.845026761457
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3318 -151.78625906
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.5022 -154.10627910 -2.32002003 -63.13098536
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4516 -133.52900692 18.25725214 496.80532967
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2052
|
||
|
|
* Number of unique beta determinants 2052
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045990 GB ] [ VIRT MEM : 7.762753 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.656691 s ] [ CPU TIME: 1951.469935 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 8906
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1799767091870308E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.7825647319 0.000011 0.232E-01 -153.7339390781 0.000465 0.556E-01 -153.6560676554 0.000001 0.140E+00
|
||
|
|
2 -153.8732871341 0.000044 0.244E-01 -153.8405709428 0.000032 0.864E-02 -153.7835119760 0.000013 0.124E-01
|
||
|
|
3 -153.8863140914 0.000038 0.118E-02 -153.8440727697 0.000005 0.453E-03 -153.7871334670 0.000011 0.492E-03
|
||
|
|
4 -153.8876745983 0.000005 0.759E-04 -153.8444906560 0.000000 0.114E-04 -153.7875009348 0.000002 0.400E-04
|
||
|
|
5 -153.8877637353 0.000001 0.355E-05 -153.8445079929 0.000000 0.106E-05 -153.7875328316 0.000000 0.230E-05
|
||
|
|
6 -153.8877686756 0.000000 0.223E-06 -153.8445097596 0.000000 0.207E-06 -153.7875356808 0.000000 0.205E-06
|
||
|
|
7 -153.8877690209 0.000000 0.288E-07 -153.8445101717 0.000000 0.350E-07 -153.7875360058 0.000000 0.377E-07
|
||
|
|
8 -153.8877690704 0.000000 0.413E-08 -153.8445102380 0.000000 0.425E-08 -153.7875360605 0.000000 0.501E-08
|
||
|
|
9 -153.8877690771 0.000000 0.267E-09 -153.8445102459 0.000000 0.720E-09 -153.7875360668 0.000000 0.715E-09
|
||
|
|
10 -153.8877690775 0.000000 0.198E-10 -153.8445102471 0.000000 0.932E-10 -153.7875360673 0.000000 0.227E-09
|
||
|
|
11 -153.8877690775 -0.000000 0.237E-11 -153.8445102473 0.000000 0.108E-10 -153.7875360673 0.000000 0.838E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.058018 GB ] [ VIRT MEM : 7.782761 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.978134 s ] [ CPU TIME: 1974.503491 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.054935 GB ] [ VIRT MEM : 7.778774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.979001 s ] [ CPU TIME: 1974.566501 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8877690775364
|
||
|
|
* S^2 of state 1 -0.5489987269559971E-11
|
||
|
|
* Energy of state 2 -153.8445102472677
|
||
|
|
* S^2 of state 2 0.7794040124611291E-11
|
||
|
|
* Energy of state 3 -153.7875360673259
|
||
|
|
* S^2 of state 3 0.1810202842443048E-09
|
||
|
|
* Saved determinants 8906
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3804109 1.022747 1.860120
|
||
|
|
# Total weight 0.3817306 1.787775 1.860120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.056538 GB ] [ VIRT MEM : 7.778774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.400671 s ] [ CPU TIME: 1995.860803 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6910
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.056538 GB ] [ VIRT MEM : 7.778774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.400981 s ] [ CPU TIME: 1995.883569 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6910
|
||
|
|
* Number of comb teeth 84
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8877690775364
|
||
|
|
* PT2 Energy denominator -153.8445102472677
|
||
|
|
* PT2 Energy denominator -153.7875360673259
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.057251 GB ] [ VIRT MEM : 7.779724 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.415410 s ] [ CPU TIME: 1996.918089 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6585
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.057251 GB ] [ VIRT MEM : 7.779724 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.415747 s ] [ CPU TIME: 1996.942956 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6585
|
||
|
|
* Number of comb teeth 63
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6585
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1098131125792861
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1854700701 0.324E-03 1.0167616839 0.0943309149 5.9402
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.267418 GB ] [ VIRT MEM : 7.964352 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.774612 s ] [ CPU TIME: 2439.401774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6816
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.267418 GB ] [ VIRT MEM : 7.964352 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.774922 s ] [ CPU TIME: 2439.424385 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6816
|
||
|
|
* Number of comb teeth 77
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6816
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1098301124572754
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1202468493 0.604E-03 0.9565859667 0.0859635248 3.0785
|
||
|
|
13 -154.1204544754 0.128E-03 0.9579458120 0.0859992149 4.0827
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.275715 GB ] [ VIRT MEM : 7.974953 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.179493 s ] [ CPU TIME: 2746.968818 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6585
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.275715 GB ] [ VIRT MEM : 7.974953 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.179804 s ] [ CPU TIME: 2746.991290 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6585
|
||
|
|
* Number of comb teeth 42
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6585
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1098124867305160
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1627477315 0.106E-02 1.1691430238 0.1316098994 6.1548
|
||
|
|
331 -154.1622920986 0.166E-05 1.1675965179 0.1314680997 7.1576
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 15425
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3804109 1.022747 1.860120
|
||
|
|
# Total weight 0.3817306 1.787775 1.860120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.277821 GB ] [ VIRT MEM : 7.972187 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.675848 s ] [ CPU TIME: 3268.410758 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6910
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.277821 GB ] [ VIRT MEM : 7.972187 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.676157 s ] [ CPU TIME: 3268.434185 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6910
|
||
|
|
* Number of comb teeth 84
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3125490 0.6576969 2.790180
|
||
|
|
# Total weight 0.3136333 1.149663 2.790180
|
||
|
|
* Correlation ratio 0.5149653847735466
|
||
|
|
|
||
|
|
Summary at N_det = 8906
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -153.88776908 -153.84451025 -153.78753607
|
||
|
|
# Excit. (au) 0.00000000 0.04325883 0.10023301
|
||
|
|
# Excit. (eV) 0.00000000 1.17713319 2.72748020
|
||
|
|
# PT2 -0.29719523 0.00003594 -0.27598029 0.00013275 -0.37475466 0.00000154
|
||
|
|
# rPT2 -0.27161839 0.00003285 -0.25412146 0.00012224 -0.33121106 0.00000136
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18496431 0.00003594 -154.12049054 0.00013275 -154.16229073 0.00000154
|
||
|
|
# E+rPT2 -154.15938747 0.00003285 -154.09863171 0.00012224 -154.11874713 0.00000136
|
||
|
|
# Excit. (au) 0.00000000 0.00005083 0.06447377 0.00013753 0.02267358 0.00003597
|
||
|
|
# Excit. (eV) 0.00000000 0.00138314 1.75442121 0.00374249 0.61697977 0.00097892
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8906
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 1759
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -5.489987269559971E-012
|
||
|
|
E = -153.887769077536
|
||
|
|
Variance = 1.01544142145721
|
||
|
|
PT norm = 0.306862484729768
|
||
|
|
PT2 = -0.297195228093715
|
||
|
|
rPT2 = -0.271618394795831
|
||
|
|
E+PT2 = -154.184964305630 +/- 3.594171865648932E-005
|
||
|
|
E+rPT2 = -154.159387472332 +/- 3.284854871424981E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 7.794040124611291E-012
|
||
|
|
E = -153.844510247268
|
||
|
|
Variance = 0.957928071358729
|
||
|
|
PT norm = 0.293287003950160
|
||
|
|
PT2 = -0.275980292556510
|
||
|
|
rPT2 = -0.254121459227488
|
||
|
|
E+PT2 = -154.120490539824 +/- 1.327546037573799E-004
|
||
|
|
E+rPT2 = -154.098631706495 +/- 1.222398647145596E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 1.810202842443048E-010
|
||
|
|
E = -153.787536067326
|
||
|
|
Variance = 1.16758980529294
|
||
|
|
PT norm = 0.362584907557998
|
||
|
|
PT2 = -0.374754658568067
|
||
|
|
rPT2 = -0.331211063662046
|
||
|
|
E+PT2 = -154.162290725894 +/- 1.536733250776287E-006
|
||
|
|
E+rPT2 = -154.118747130988 +/- 1.358176724204750E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.325883026871225E-002 1.17713318868095
|
||
|
|
Delta E = 0.100233010210445 2.72748019738870
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.447376580591802E-002 1.75442121430364
|
||
|
|
Delta E = 2.267357973609330E-002 0.616979771477158
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.075576583705811E-002 1.65324924243862
|
||
|
|
Delta E = 4.064034134424332E-002 1.10588044795635
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.050988825033
|
||
|
|
Vee = 149.695284127058
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.018116013394
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.654732405507
|
||
|
|
Vee = 149.475527191643
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.884875359551
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.829063163099
|
||
|
|
Vee = 149.673671574454
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.918035914274
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3653 -154.19295240
|
||
|
|
-0.3318 -154.26047072
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3545 -154.11921769 0.07373471 2.00642441
|
||
|
|
-0.5022 -154.11256135 0.14790937 4.02482055
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4564 -154.13540300 0.05754940 1.56599955
|
||
|
|
-0.4516 -154.40621926 -0.14574854 -3.96602127
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3704
|
||
|
|
* Number of unique beta determinants 3704
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.280479 GB ] [ VIRT MEM : 7.972187 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.821105 s ] [ CPU TIME: 3278.632849 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 20620
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3841308131814003E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8870755230 0.000247 0.198E-01 -153.8279467862 0.010146 0.312E-01 -153.7836600830 0.001991 0.813E-01
|
||
|
|
2 -153.9927769724 0.000148 0.106E-01 -153.8996552680 0.000347 0.356E-02 -153.8931384131 0.000040 0.235E-02
|
||
|
|
3 -154.0001990393 0.000021 0.650E-03 -153.9013056656 0.000051 0.244E-03 -153.8944570867 0.000005 0.163E-03
|
||
|
|
4 -154.0010976150 0.000002 0.527E-04 -153.9015160810 0.000004 0.605E-05 -153.8946092492 0.000000 0.144E-04
|
||
|
|
5 -154.0011763165 0.000000 0.473E-05 -153.9015271184 0.000001 0.456E-06 -153.8946246457 0.000000 0.146E-05
|
||
|
|
6 -154.0011834175 0.000000 0.382E-06 -153.9015280783 0.000001 0.107E-06 -153.8946263422 0.000000 0.125E-06
|
||
|
|
7 -154.0011841656 0.000000 0.392E-07 -153.9015282477 0.000001 0.137E-06 -153.8946265421 0.000000 0.110E-07
|
||
|
|
8 -154.0011842538 0.000000 0.394E-08 -153.9015282674 0.000000 0.365E-07 -153.8946265643 0.000000 0.118E-08
|
||
|
|
9 -154.0011842624 0.000000 0.396E-09 -153.9015282711 0.000000 0.526E-08 -153.8946265668 0.000000 0.146E-09
|
||
|
|
10 -154.0011842632 0.000000 0.436E-10 -153.9015282735 0.000000 0.387E-09 -153.8946265671 0.000000 0.194E-10
|
||
|
|
11 -154.0011842633 0.000000 0.439E-11 -153.9015282739 0.000000 0.272E-10 -153.8946265671 0.000000 0.200E-11
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.318607 GB ] [ VIRT MEM : 8.312733 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.730426 s ] [ CPU TIME: 3343.179982 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.307758 GB ] [ VIRT MEM : 8.298832 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.732465 s ] [ CPU TIME: 3343.326962 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0011842633312
|
||
|
|
* S^2 of state 1 0.6545170487455108E-10
|
||
|
|
* Energy of state 2 -153.9015282739045
|
||
|
|
* S^2 of state 2 0.9689328107363851E-10
|
||
|
|
* Energy of state 3 -153.8946265671285
|
||
|
|
* S^2 of state 3 0.2240115880028030E-10
|
||
|
|
* Saved determinants 20620
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3125490 0.6576969 2.790180
|
||
|
|
# Total weight 0.3134802 1.157724 2.790180
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.303875 GB ] [ VIRT MEM : 8.291477 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.548981 s ] [ CPU TIME: 3385.574987 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18511
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.303875 GB ] [ VIRT MEM : 8.291477 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.549317 s ] [ CPU TIME: 3385.599545 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18511
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -154.0011842633312
|
||
|
|
* PT2 Energy denominator -153.9015282739045
|
||
|
|
* PT2 Energy denominator -153.8946265671285
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.309216 GB ] [ VIRT MEM : 8.297874 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.571519 s ] [ CPU TIME: 3387.171090 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 17798
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.309216 GB ] [ VIRT MEM : 8.297874 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.571856 s ] [ CPU TIME: 3387.195105 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 17798
|
||
|
|
* Number of comb teeth 92
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 18084
|
||
|
|
* Number of fragmented tasks 286
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2408714870363474
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1759295395 0.348E-03 0.7028593272 0.0467572421 6.1995
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.678772 GB ] [ VIRT MEM : 8.598064 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 57.577308 s ] [ CPU TIME: 3950.619518 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18241
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.678772 GB ] [ VIRT MEM : 8.598064 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 57.577710 s ] [ CPU TIME: 3950.649763 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18241
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 18511
|
||
|
|
* Number of fragmented tasks 270
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2409033777937293
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1143882583 0.502E-03 0.8037187331 0.0608829506 3.8125
|
||
|
|
5 -154.1145884932 0.288E-03 0.8041755550 0.0609395755 4.8776
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.675793 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.574521 s ] [ CPU TIME: 4373.802262 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 17901
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.675793 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.574869 s ] [ CPU TIME: 4373.827181 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 17901
|
||
|
|
* Number of comb teeth 80
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 18125
|
||
|
|
* Number of fragmented tasks 224
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2408785234019160
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1427823278 0.893E-03 0.8948353513 0.0742872387 6.0651
|
||
|
|
22 -154.1440190722 0.312E-03 0.9003736378 0.0745631962 7.0884
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 35714
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3125490 0.6576969 2.790180
|
||
|
|
# Total weight 0.3134802 1.157724 2.790180
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.676052 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71.940168 s ] [ CPU TIME: 4964.556417 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18511
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.676052 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71.940492 s ] [ CPU TIME: 4964.579222 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18511
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3230899 0.4470172 3.375000
|
||
|
|
# Total weight 0.3240525 0.7868708 3.375000
|
||
|
|
* Correlation ratio 0.7063860464566496
|
||
|
|
|
||
|
|
Summary at N_det = 20620
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.00118426 -153.90152827 -153.89462657
|
||
|
|
# Excit. (au) 0.00000000 0.09965599 0.10655770
|
||
|
|
# Excit. (eV) 0.00000000 2.71177866 2.89958374
|
||
|
|
# PT2 -0.17482002 0.00027019 -0.21323161 0.00022675 -0.24934381 0.00026288
|
||
|
|
# rPT2 -0.16700860 0.00025812 -0.20097491 0.00021372 -0.23204341 0.00024464
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17600428 0.00027019 -154.11475988 0.00022675 -154.14397038 0.00026288
|
||
|
|
# E+rPT2 -154.16819286 0.00025812 -154.10250319 0.00021372 -154.12666997 0.00024464
|
||
|
|
# Excit. (au) 0.00000000 0.00038211 0.06124440 0.00035273 0.03203390 0.00037697
|
||
|
|
# Excit. (eV) 0.00000000 0.01039772 1.66654558 0.00959832 0.87168716 0.01025798
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 20620
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 3532
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.545170487455108E-011
|
||
|
|
E = -154.001184263331
|
||
|
|
Variance = 0.703122846969475
|
||
|
|
PT norm = 0.216269604424449
|
||
|
|
PT2 = -0.174820017491568
|
||
|
|
rPT2 = -0.167008600733166
|
||
|
|
E+PT2 = -154.176004280823 +/- 2.701918413233935E-004
|
||
|
|
E+rPT2 = -154.168192864064 +/- 2.581189614119218E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.689328107363851E-011
|
||
|
|
E = -153.901528273904
|
||
|
|
Variance = 0.804600882216712
|
||
|
|
PT norm = 0.246953865726267
|
||
|
|
PT2 = -0.213231609819090
|
||
|
|
rPT2 = -0.200974911311909
|
||
|
|
E+PT2 = -154.114759883724 +/- 2.267507029471114E-004
|
||
|
|
E+rPT2 = -154.102503185216 +/- 2.137169177373481E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 2.240115880028030E-011
|
||
|
|
E = -153.894626567129
|
||
|
|
Variance = 0.900006775625582
|
||
|
|
PT norm = 0.273050854768945
|
||
|
|
PT2 = -0.249343813553696
|
||
|
|
rPT2 = -0.232043406807101
|
||
|
|
E+PT2 = -154.143970380682 +/- 2.628794611286445E-004
|
||
|
|
E+rPT2 = -154.126669973936 +/- 2.446399005073749E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 9.965598942670795E-002 2.71177865597215
|
||
|
|
Delta E = 0.106557696202657 2.89958373655450
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.124439709918642E-002 1.66654558152373
|
||
|
|
Delta E = 3.203390014052904E-002 0.871687162691988
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.568967884797416E-002 1.78750790637237
|
||
|
|
Delta E = 4.152289012873212E-002 1.12989583298638
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.181045100209
|
||
|
|
Vee = 149.616121302099
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.113919927733
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.708030750499
|
||
|
|
Vee = 149.425984346659
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.930698522891
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.907879361633
|
||
|
|
Vee = 149.559899787941
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.003533399519
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2716 -154.18225059
|
||
|
|
-0.3653 -154.18591073
|
||
|
|
-0.3318 -154.26262951
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2541 -154.11714327 0.06510732 1.77166113
|
||
|
|
-0.3545 -154.11840971 0.06750102 1.83679700
|
||
|
|
-0.5022 -154.11426319 0.14836631 4.03725464
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3312 -154.14520871 0.03704188 1.00796125
|
||
|
|
-0.4564 -154.14063864 0.04527209 1.23191675
|
||
|
|
-0.4516 -154.27913785 -0.01650834 -0.44921497
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 7321
|
||
|
|
* Number of unique beta determinants 7321
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.680046 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72.199696 s ] [ CPU TIME: 4982.682026 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 47276
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8444953709840775E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9996506226 0.000646 0.798E-02 -153.8928893128 0.000633 0.469E-01 -153.8757331403 0.011849 0.308E-01
|
||
|
|
2 -154.0595251162 0.000031 0.367E-02 -153.9824446949 0.000017 0.118E-02 -153.9496177708 0.000412 0.407E-02
|
||
|
|
3 -154.0632241579 0.000005 0.375E-03 -153.9836352307 0.000002 0.165E-03 -153.9518243813 0.000058 0.280E-03
|
||
|
|
4 -154.0636795548 0.000000 0.269E-04 -153.9837891223 0.000000 0.187E-04 -153.9520918916 0.000005 0.798E-05
|
||
|
|
5 -154.0637205395 0.000000 0.216E-05 -153.9838123858 0.000000 0.141E-05 -153.9521056792 0.000001 0.524E-06
|
||
|
|
6 -154.0637243917 0.000000 0.149E-06 -153.9838149840 0.000000 0.145E-06 -153.9521066710 0.000000 0.465E-07
|
||
|
|
7 -154.0637247054 0.000000 0.120E-07 -153.9838152493 0.000000 0.143E-07 -153.9521067817 0.000000 0.814E-08
|
||
|
|
8 -154.0637247322 0.000000 0.120E-08 -153.9838152774 0.000000 0.176E-08 -153.9521067944 0.000000 0.156E-07
|
||
|
|
9 -154.0637247350 0.000000 0.141E-09 -153.9838152807 0.000000 0.202E-09 -153.9521067852 0.000000 0.321E-07
|
||
|
|
10 -154.0637247353 0.000000 0.126E-10 -153.9838152811 0.000000 0.176E-10 -153.9521067833 0.000000 0.224E-08
|
||
|
|
11 -154.0637247353 0.000000 0.105E-11 -153.9838152811 -0.000000 0.164E-11 -153.9521067855 0.000000 0.127E-09
|
||
|
|
12 -154.0637247353 0.000000 0.690E-13 -153.9838152811 -0.000000 0.139E-12 -153.9521067857 0.000000 0.115E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.734489 GB ] [ VIRT MEM : 8.649700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.497978 s ] [ CPU TIME: 5147.543003 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.707138 GB ] [ VIRT MEM : 8.617466 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.501974 s ] [ CPU TIME: 5147.830679 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0637247353202
|
||
|
|
* S^2 of state 1 0.1984498335463643E-10
|
||
|
|
* Energy of state 2 -153.9838152811139
|
||
|
|
* S^2 of state 2 -0.4918591916900932E-11
|
||
|
|
* Energy of state 3 -153.9521067857030
|
||
|
|
* S^2 of state 3 0.1745336846845285E-10
|
||
|
|
* Saved determinants 47276
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3230899 0.4470172 3.375000
|
||
|
|
# Total weight 0.3230899 0.4498027 5.336668
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.692604 GB ] [ VIRT MEM : 8.599289 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.912130 s ] [ CPU TIME: 5202.131276 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 45016
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.692604 GB ] [ VIRT MEM : 8.599289 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.912522 s ] [ CPU TIME: 5202.160167 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 45016
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -154.0637247353202
|
||
|
|
* PT2 Energy denominator -153.9838152811139
|
||
|
|
* PT2 Energy denominator -153.9521067857030
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.709217 GB ] [ VIRT MEM : 8.613941 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.948831 s ] [ CPU TIME: 5204.765559 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 43176
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.709217 GB ] [ VIRT MEM : 8.613941 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.949207 s ] [ CPU TIME: 5204.794596 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 43176
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 48222
|
||
|
|
* Number of fragmented tasks 3957
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5391212907433510
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1812402735 0.149E-02 0.5203268794 0.0285629552 5.0742
|
||
|
|
4 -154.1813362809 0.104E-02 0.5214072783 0.0285777293 6.2611
|
||
|
|
6 -154.1818975506 0.676E-03 0.5241865171 0.0287068260 8.5659
|
||
|
|
9 -154.1820823147 0.563E-03 0.5249176493 0.0287595800 10.6217
|
||
|
|
14 -154.1823158772 0.351E-03 0.5253948200 0.0288284526 11.7500
|
||
|
|
15 -154.1821735944 0.357E-03 0.5247713720 0.0287951158 13.4228
|
||
|
|
20 -154.1822462968 0.277E-03 0.5254051814 0.0287962629 14.9338
|
||
|
|
26 -154.1824227206 0.245E-03 0.5260174242 0.0288449952 15.9704
|
||
|
|
27 -154.1824433494 0.236E-03 0.5262248158 0.0288455632 17.4233
|
||
|
|
30 -154.1822799685 0.226E-03 0.5257004238 0.0287988555 19.2958
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.333019 GB ] [ VIRT MEM : 9.121418 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 95.480872 s ] [ CPU TIME: 6583.100358 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 43301
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.333019 GB ] [ VIRT MEM : 9.121418 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 95.481261 s ] [ CPU TIME: 6583.128155 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 43301
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 47419
|
||
|
|
* Number of fragmented tasks 3083
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5391302640363574
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1366149055 0.354E-03 0.6384170631 0.0392967172 5.5000
|
||
|
|
4 -154.1356083016 0.101E-02 0.6339814789 0.0390512229 6.9246
|
||
|
|
7 -154.1357578795 0.572E-03 0.6349933566 0.0390646524 8.4930
|
||
|
|
9 -154.1357595827 0.604E-03 0.6353157023 0.0390531171 10.0060
|
||
|
|
13 -154.1361180289 0.426E-03 0.6365302094 0.0391523811 11.0140
|
||
|
|
17 -154.1363531511 0.351E-03 0.6379244320 0.0391928774 12.5772
|
||
|
|
21 -154.1362944657 0.289E-03 0.6375309181 0.0391860386 14.5018
|
||
|
|
24 -154.1361723728 0.274E-03 0.6368909258 0.0391628441 16.0590
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.474186 GB ] [ VIRT MEM : 9.264633 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 113.070072 s ] [ CPU TIME: 7831.229205 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42603
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.474186 GB ] [ VIRT MEM : 9.264633 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 113.070460 s ] [ CPU TIME: 7831.257614 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42603
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 46433
|
||
|
|
* Number of fragmented tasks 2918
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5390801571682096
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1139343493 0.674E-03 0.6642507301 0.0424909405 5.0699
|
||
|
|
5 -154.1138992792 0.377E-03 0.6641020523 0.0424724088 6.7996
|
||
|
|
7 -154.1133927981 0.486E-03 0.6618472189 0.0423478987 8.8436
|
||
|
|
9 -154.1135193274 0.398E-03 0.6620187323 0.0423885825 9.9033
|
||
|
|
12 -154.1134740763 0.362E-03 0.6620014793 0.0423632933 11.1187
|
||
|
|
18 -154.1135367195 0.265E-03 0.6617336463 0.0423975370 13.0956
|
||
|
|
22 -154.1134909062 0.255E-03 0.6616341978 0.0423826552 15.4654
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 81884
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3230899 0.4470172 3.375000
|
||
|
|
# Total weight 0.3230899 0.4498027 5.336668
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.510715 GB ] [ VIRT MEM : 9.295311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 128.782681 s ] [ CPU TIME: 8945.660926 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 45016
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.510715 GB ] [ VIRT MEM : 9.295311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 128.783096 s ] [ CPU TIME: 8945.691416 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 45016
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2154488 0.8183482 3.375000
|
||
|
|
# Total weight 0.2154488 0.8234476 5.336668
|
||
|
|
* Correlation ratio 0.8011343256524429
|
||
|
|
|
||
|
|
Summary at N_det = 47276
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.06372474 -153.98381528 -153.95210679
|
||
|
|
# Excit. (au) 0.00000000 0.07990945 0.11161795
|
||
|
|
# Excit. (eV) 0.00000000 2.17444785 3.03728030
|
||
|
|
# PT2 -0.11858291 0.00021073 -0.15223718 0.00023964 -0.16121360 0.00024475
|
||
|
|
# rPT2 -0.11526199 0.00020483 -0.14650395 0.00023061 -0.15466349 0.00023480
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18230765 0.00021073 -154.13605246 0.00023964 -154.11332039 0.00024475
|
||
|
|
# E+rPT2 -154.17898673 0.00020483 -154.13031923 0.00023061 -154.10677028 0.00023480
|
||
|
|
# Excit. (au) 0.00000000 0.00029802 0.04625518 0.00031911 0.06898726 0.00032297
|
||
|
|
# Excit. (eV) 0.00000000 0.00810950 1.25866818 0.00868350 1.87723960 0.00878844
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 47276
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 7631
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.984498335463643E-011
|
||
|
|
E = -154.063724735320
|
||
|
|
Variance = 0.525721411908866
|
||
|
|
PT norm = 0.169740750706521
|
||
|
|
PT2 = -0.118582910164682
|
||
|
|
rPT2 = -0.115261990629194
|
||
|
|
E+PT2 = -154.182307645485 +/- 2.107309604876722E-004
|
||
|
|
E+rPT2 = -154.178986725949 +/- 2.048294308115670E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -4.918591916900932E-012
|
||
|
|
E = -153.983815281114
|
||
|
|
Variance = 0.636380003852716
|
||
|
|
PT norm = 0.197822190134066
|
||
|
|
PT2 = -0.152237179443082
|
||
|
|
rPT2 = -0.146503949706539
|
||
|
|
E+PT2 = -154.136052460557 +/- 2.396357566837293E-004
|
||
|
|
E+rPT2 = -154.130319230820 +/- 2.306111094117279E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 1.745336846845285E-011
|
||
|
|
E = -153.952106785703
|
||
|
|
Variance = 0.660695378304481
|
||
|
|
PT norm = 0.205792889995091
|
||
|
|
PT2 = -0.161213603315835
|
||
|
|
rPT2 = -0.154663493982073
|
||
|
|
E+PT2 = -154.113320389019 +/- 2.447475911926461E-004
|
||
|
|
E+rPT2 = -154.106770279685 +/- 2.348034956044719E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 7.990945420627327E-002 2.17444785379734
|
||
|
|
Delta E = 0.111617949617170 3.03728029932234
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 4.625518492787359E-002 1.25866818378942
|
||
|
|
Delta E = 6.898725646601719E-002 1.87723959889243
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 4.866749512893875E-002 1.32431051349248
|
||
|
|
Delta E = 7.221644626429224E-002 1.96511036332336
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.128883493901
|
||
|
|
Vee = 149.485198240867
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.130140910669
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.002595364071
|
||
|
|
Vee = 149.485371692162
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.083588783750
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.749450430242
|
||
|
|
Vee = 149.376396422156
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.971127615338
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1670 -154.20302931
|
||
|
|
-0.2716 -154.19089463
|
||
|
|
-0.3653 -154.19058803
|
||
|
|
-0.3318 -154.24535333
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2010 -154.20513268 -0.00210337 -0.05723576
|
||
|
|
-0.2541 -154.16971098 0.02118365 0.57643669
|
||
|
|
-0.3545 -154.14623297 0.04435506 1.20696323
|
||
|
|
-0.5022 -154.13278127 0.11257206 3.06324299
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2320 -154.06699566 0.13603364 3.70166537
|
||
|
|
-0.3312 -154.10278700 0.08810763 2.39753160
|
||
|
|
-0.4564 -154.11528866 0.07529937 2.04900097
|
||
|
|
-0.4516 -154.19902376 0.04632956 1.26069211
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 17135
|
||
|
|
* Number of unique alpha determinants 17135
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.488525 GB ] [ VIRT MEM : 9.264889 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 129.556195 s ] [ CPU TIME: 9000.889476 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 117720
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2068646848201752
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0435990447 0.008585 0.939E-02 -153.9709380220 0.005331 0.113E-01 -153.8940958291 0.030188 0.475E-01
|
||
|
|
2 -154.0715573359 0.000260 0.566E-03 -154.0122729138 0.001916 0.627E-02 -154.0045529172 0.000181 0.101E-02
|
||
|
|
3 -154.0722250203 0.000030 0.105E-03 -154.0174503806 0.000280 0.716E-03 -154.0052838163 0.000030 0.143E-03
|
||
|
|
4 -154.0723168168 0.000003 0.348E-05 -154.0182354677 0.000035 0.325E-04 -154.0054160472 0.000002 0.500E-05
|
||
|
|
5 -154.0723238843 0.000000 0.314E-06 -154.0182993519 0.000007 0.324E-05 -154.0054249266 0.000000 0.632E-06
|
||
|
|
6 -154.0723244212 0.000000 0.215E-07 -154.0183055949 0.000005 0.319E-06 -154.0054258576 0.000000 0.549E-07
|
||
|
|
7 -154.0723244669 0.000000 0.171E-08 -154.0183062691 0.000004 0.181E-06 -154.0054259548 0.000000 0.485E-08
|
||
|
|
8 -154.0723244708 0.000000 0.162E-09 -154.0183062996 0.000002 0.260E-06 -154.0054259646 0.000000 0.531E-09
|
||
|
|
9 -154.0723244712 -0.000000 0.168E-10 -154.0183062648 0.000000 0.463E-07 -154.0054259658 0.000000 0.639E-10
|
||
|
|
10 -154.0723244712 -0.000000 0.181E-11 -154.0183062841 0.000000 0.502E-08 -154.0054259659 0.000000 0.642E-11
|
||
|
|
11 -154.0723244712 -0.000000 0.193E-12 -154.0183062902 0.000000 0.666E-09 -154.0054259660 0.000000 0.672E-12
|
||
|
|
12 -154.0723244712 -0.000000 0.243E-13 -154.0183062913 0.000000 0.857E-10 -154.0054259660 0.000000 0.716E-13
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.614208 GB ] [ VIRT MEM : 9.402191 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.391862 s ] [ CPU TIME: 9552.099744 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.545815 GB ] [ VIRT MEM : 9.323082 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.401297 s ] [ CPU TIME: 9552.769198 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0723244712047
|
||
|
|
* S^2 of state 1 -0.2099197612255337E-10
|
||
|
|
* Energy of state 2 -154.0183062913223
|
||
|
|
* S^2 of state 2 0.1364684205853078E-09
|
||
|
|
* Energy of state 3 -154.0054259659548
|
||
|
|
* S^2 of state 3 0.2440334909465531E-10
|
||
|
|
* Saved determinants 117720
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2154488 0.8183482 3.375000
|
||
|
|
# Total weight 0.2154488 1.055325 3.417592
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.497757 GB ] [ VIRT MEM : 9.270344 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 139.996403 s ] [ CPU TIME: 9623.609961 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 114426
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.497757 GB ] [ VIRT MEM : 9.270344 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 139.997004 s ] [ CPU TIME: 9623.653557 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 114426
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
* PT2 Energy denominator -154.0723244712047
|
||
|
|
* PT2 Energy denominator -154.0183062913223
|
||
|
|
* PT2 Energy denominator -154.0054259659548
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.533680 GB ] [ VIRT MEM : 9.305714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.104047 s ] [ CPU TIME: 9631.340317 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 103527
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.533680 GB ] [ VIRT MEM : 9.305714 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.104563 s ] [ CPU TIME: 9631.378337 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 103527
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 11
|
||
|
|
* Number of tasks 115459
|
||
|
|
* Number of fragmented tasks 4462
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.326748063005507
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1863954072 0.149E-02 0.5104601912 0.0274226119 8.7935
|
||
|
|
4 -154.1864798981 0.998E-03 0.5106564504 0.0274394244 12.9321
|
||
|
|
8 -154.1867489634 0.541E-03 0.5128588832 0.0274679545 14.2929
|
||
|
|
11 -154.1865825916 0.396E-03 0.5115000327 0.0274650394 16.1501
|
||
|
|
13 -154.1863666093 0.418E-03 0.5107084325 0.0274078292 17.2831
|
||
|
|
14 -154.1865187522 0.422E-03 0.5114211753 0.0274427782 18.3831
|
||
|
|
17 -154.1866799775 0.358E-03 0.5117982950 0.0274976752 19.4951
|
||
|
|
19 -154.1866279101 0.316E-03 0.5115796869 0.0274822704 21.4742
|
||
|
|
23 -154.1864539037 0.233E-03 0.5105058616 0.0274503303 22.7741
|
||
|
|
24 -154.1864126748 0.227E-03 0.5103481682 0.0274393418 24.4273
|
||
|
|
29 -154.1865591986 0.224E-03 0.5111682829 0.0274678527 26.9217
|
||
|
|
33 -154.1866362391 0.228E-03 0.5113184199 0.0274945408 28.4121
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.153679 GB ] [ VIRT MEM : 9.584255 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 169.043652 s ] [ CPU TIME: 11668.947506 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 113282
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.153679 GB ] [ VIRT MEM : 9.584255 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 169.044244 s ] [ CPU TIME: 11668.990619 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 113282
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
* Number of tasks 126893
|
||
|
|
* Number of fragmented tasks 5163
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.327488378211856
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1139970360 0.133E-02 0.4453602367 0.0220633225 11.3078
|
||
|
|
5 -154.1142408252 0.102E-02 0.4457047486 0.0221403522 13.6558
|
||
|
|
7 -154.1143659618 0.703E-03 0.4470215523 0.0221360109 15.9569
|
||
|
|
8 -154.1140749117 0.673E-03 0.4452740346 0.0220849377 17.8691
|
||
|
|
10 -154.1139158784 0.575E-03 0.4443590548 0.0220501336 19.2438
|
||
|
|
12 -154.1139669630 0.482E-03 0.4442935805 0.0220713663 22.0989
|
||
|
|
18 -154.1139121371 0.389E-03 0.4440935547 0.0220548659 25.6111
|
||
|
|
24 -154.1138054468 0.263E-03 0.4432044706 0.0220492115 27.0498
|
||
|
|
25 -154.1137974795 0.252E-03 0.4429713059 0.0220549096 29.3498
|
||
|
|
28 -154.1139349929 0.239E-03 0.4438776415 0.0220770741 30.8338
|
||
|
|
29 -154.1139055495 0.229E-03 0.4437094055 0.0220711924 32.2538
|
||
|
|
33 -154.1139034327 0.204E-03 0.4439124718 0.0220634289 33.7668
|
||
|
|
36 -154.1139829252 0.212E-03 0.4444606348 0.0220731627 35.0418
|
||
|
|
39 -154.1139293311 0.202E-03 0.4442145261 0.0220611594 36.1784
|
||
|
|
42 -154.1139710279 0.192E-03 0.4445108306 0.0220654573 39.0329
|
||
|
|
44 -154.1139555121 0.184E-03 0.4444810830 0.0220610844 40.1873
|
||
|
|
48 -154.1139781787 0.167E-03 0.4445168683 0.0220697576 41.2508
|
||
|
|
50 -154.1139631609 0.162E-03 0.4445081357 0.0220626895 42.9399
|
||
|
|
60 -154.1139369787 0.141E-03 0.4444324014 0.0220562751 44.5815
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.413391 GB ] [ VIRT MEM : 9.827545 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 214.635607 s ] [ CPU TIME: 14907.545871 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 106206
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.413391 GB ] [ VIRT MEM : 9.827545 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 214.636217 s ] [ CPU TIME: 14907.589528 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 106206
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 11
|
||
|
|
* Number of tasks 117278
|
||
|
|
* Number of fragmented tasks 4220
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.326940378621221
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1325638282 0.148E-02 0.5568035619 0.0312174988 9.9942
|
||
|
|
5 -154.1316444437 0.103E-02 0.5519772214 0.0310305365 12.8399
|
||
|
|
8 -154.1311504876 0.732E-03 0.5502797754 0.0308956384 15.0387
|
||
|
|
9 -154.1311032711 0.640E-03 0.5502757766 0.0308726657 16.4898
|
||
|
|
13 -154.1310308741 0.512E-03 0.5501843277 0.0308413690 18.0670
|
||
|
|
15 -154.1311859709 0.441E-03 0.5505764316 0.0308846832 19.2589
|
||
|
|
19 -154.1310068424 0.357E-03 0.5495023016 0.0308556132 21.7092
|
||
|
|
24 -154.1308627351 0.283E-03 0.5482390828 0.0308506062 23.2429
|
||
|
|
27 -154.1309196950 0.269E-03 0.5484579138 0.0308662108 24.9480
|
||
|
|
28 -154.1310274933 0.264E-03 0.5487689870 0.0308996073 25.9689
|
||
|
|
30 -154.1311138881 0.253E-03 0.5491431567 0.0309223986 27.0839
|
||
|
|
33 -154.1311217579 0.233E-03 0.5490554278 0.0309298755 28.3432
|
||
|
|
35 -154.1311464597 0.240E-03 0.5490734318 0.0309400197 31.4815
|
||
|
|
43 -154.1312725439 0.202E-03 0.5498323027 0.0309610255 34.1399
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 203897
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2154488 0.8183482 3.375000
|
||
|
|
# Total weight 0.2154488 1.055325 3.417592
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.395218 GB ] [ VIRT MEM : 9.787369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 249.542093 s ] [ CPU TIME: 17381.102281 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 114426
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.395218 GB ] [ VIRT MEM : 9.787369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 249.542645 s ] [ CPU TIME: 17381.142083 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 114426
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2852232 0.7236843 3.375000
|
||
|
|
# Total weight 0.2852232 0.9332483 3.417592
|
||
|
|
* Correlation ratio 0.8095596912386961
|
||
|
|
|
||
|
|
Summary at N_det = 117720
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.07232447 -154.01830629 -154.00542597
|
||
|
|
# Excit. (au) 0.00000000 0.05401818 0.06689851
|
||
|
|
# Excit. (eV) 0.00000000 1.46991012 1.82040176
|
||
|
|
# PT2 -0.11431177 0.00022766 -0.09565181 0.00013879 -0.12582697 0.00019958
|
||
|
|
# rPT2 -0.11125292 0.00022157 -0.09358745 0.00013579 -0.12204897 0.00019358
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18663624 0.00022766 -154.11395810 0.00013879 -154.13125294 0.00019958
|
||
|
|
# E+rPT2 -154.18357739 0.00022157 -154.11189375 0.00013579 -154.12747494 0.00019358
|
||
|
|
# Excit. (au) 0.00000000 0.00032196 0.07267814 0.00026663 0.05538330 0.00030275
|
||
|
|
# Excit. (eV) 0.00000000 0.00876101 1.97767368 0.00725540 1.50705698 0.00823837
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 117720
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 13793
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.099197612255337E-011
|
||
|
|
E = -154.072324471205
|
||
|
|
Variance = 0.511318419939549
|
||
|
|
PT norm = 0.165814778669197
|
||
|
|
PT2 = -0.114311767855491
|
||
|
|
rPT2 = -0.111252919907189
|
||
|
|
E+PT2 = -154.186636239060 +/- 2.276609119143467E-004
|
||
|
|
E+rPT2 = -154.183577391112 +/- 2.215689746940425E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.364684205853078E-010
|
||
|
|
E = -154.018306291322
|
||
|
|
Variance = 0.444607137583847
|
||
|
|
PT norm = 0.148519442789719
|
||
|
|
PT2 = -9.565180814051975E-002
|
||
|
|
rPT2 = -9.358745375648853E-002
|
||
|
|
E+PT2 = -154.113958099463 +/- 1.387894918782449E-004
|
||
|
|
E+rPT2 = -154.111893745079 +/- 1.357941413293518E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 2.440334909465531E-011
|
||
|
|
E = -154.005425965955
|
||
|
|
Variance = 0.549780517276949
|
||
|
|
PT norm = 0.175939772863599
|
||
|
|
PT2 = -0.125826971678825
|
||
|
|
rPT2 = -0.122048969780497
|
||
|
|
E+PT2 = -154.131252937634 +/- 1.995762733368777E-004
|
||
|
|
E+rPT2 = -154.127474935735 +/- 1.935839210655983E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.401817988237667E-002 1.46991011862088
|
||
|
|
Delta E = 6.689850524992380E-002 1.82040176106630
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 7.267813959734777E-002 1.97767368373578
|
||
|
|
Delta E = 5.538330142659006E-002 1.50705698242406
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 7.168364603307964E-002 1.95061212490125
|
||
|
|
Delta E = 5.610245537661740E-002 1.52662616580442
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.153678051921
|
||
|
|
Vee = 149.495419661211
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.136114312460
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.806321548542
|
||
|
|
Vee = 149.304196073477
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.033999576698
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.965710981875
|
||
|
|
Vee = 149.426086227876
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.084379180999
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1153 -154.31096973
|
||
|
|
-0.1670 -154.20935328
|
||
|
|
-0.2716 -154.19564743
|
||
|
|
-0.3653 -154.19424550
|
||
|
|
-0.3318 -154.24250821
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1465 -154.07930666 0.23166307 6.30387571
|
||
|
|
-0.2010 -154.12806637 0.08128691 2.21193035
|
||
|
|
-0.2541 -154.13289090 0.06275652 1.70769266
|
||
|
|
-0.3545 -154.13146529 0.06278021 1.70833719
|
||
|
|
-0.5022 -154.12688184 0.11562637 3.14635495
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1547 -154.20495520 0.10601453 2.88480349
|
||
|
|
-0.2320 -154.11343294 0.09592034 2.61012644
|
||
|
|
-0.3312 -154.11935112 0.07629631 2.07612915
|
||
|
|
-0.4564 -154.12329676 0.07094873 1.93061414
|
||
|
|
-0.4516 -154.18385320 0.05865501 1.59608477
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 35622
|
||
|
|
* Number of unique alpha determinants 35622
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.502922 GB ] [ VIRT MEM : 9.895866 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 251.886019 s ] [ CPU TIME: 17548.958367 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 288110
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.4874499402940273
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0578843926 0.007030 0.150E-01 -153.9922049835 0.006260 0.193E-01 -153.9546785727 0.033499 0.282E-01
|
||
|
|
2 -154.1059537069 0.000361 0.788E-03 -154.0498281618 0.000323 0.193E-02 -154.0215885675 0.002060 0.316E-02
|
||
|
|
3 -154.1079016079 0.000031 0.893E-04 -154.0527844360 0.000031 0.427E-03 -154.0246261480 0.000307 0.530E-03
|
||
|
|
4 -154.1080782631 0.000004 0.144E-04 -154.0534393991 0.000006 0.153E-03 -154.0250989157 0.000052 0.284E-04
|
||
|
|
5 -154.1081013251 0.000001 0.283E-05 -154.0536612570 0.000002 0.131E-04 -154.0251474919 0.000017 0.259E-05
|
||
|
|
6 -154.1081049522 0.000000 0.250E-06 -154.0536925512 0.000000 0.209E-05 -154.0251526532 0.000015 0.355E-06
|
||
|
|
7 -154.1081054839 0.000000 0.284E-07 -154.0536967091 0.000000 0.274E-06 -154.0251532434 0.000017 0.105E-06
|
||
|
|
8 -154.1081055601 0.000000 0.437E-08 -154.0536973214 0.000000 0.402E-07 -154.0251531047 0.000015 0.177E-06
|
||
|
|
9 -154.1081055715 0.000000 0.669E-09 -154.0536974184 0.000000 0.713E-08 -154.0251525869 0.000004 0.480E-06
|
||
|
|
10 -154.1081055733 0.000000 0.906E-10 -154.0536974351 0.000000 0.127E-08 -154.0251527015 0.000000 0.435E-07
|
||
|
|
11 -154.1081055735 0.000000 0.118E-10 -154.0536974380 0.000000 0.178E-09 -154.0251527797 0.000000 0.595E-08
|
||
|
|
12 -154.1081055735 0.000000 0.151E-11 -154.0536974384 0.000000 0.218E-10 -154.0251527927 0.000000 0.892E-09
|
||
|
|
13 -154.1081055735 0.000000 0.173E-12 -154.0536974385 0.000000 0.240E-11 -154.0251527948 0.000000 0.153E-09
|
||
|
|
14 -154.1081055735 0.000000 0.189E-13 -154.0536974385 0.000000 0.268E-12 -154.0251527951 -0.000000 0.231E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.529697 GB ] [ VIRT MEM : 9.921608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 279.690560 s ] [ CPU TIME: 19451.517065 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.207848 GB ] [ VIRT MEM : 9.599331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 279.765318 s ] [ CPU TIME: 19456.887044 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1081055735470
|
||
|
|
* S^2 of state 1 0.7359436813632191E-11
|
||
|
|
* Energy of state 2 -154.0536974384865
|
||
|
|
* S^2 of state 2 0.1827503746448175E-10
|
||
|
|
* Energy of state 3 -154.0251527951405
|
||
|
|
* S^2 of state 3 -0.1152296527659326E-10
|
||
|
|
* Saved determinants 288110
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2852232 0.7236843 3.375000
|
||
|
|
# Total weight 0.2852232 0.7561142 3.501321
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.158489 GB ] [ VIRT MEM : 9.546574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 285.698706 s ] [ CPU TIME: 19565.105756 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 284206
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.158489 GB ] [ VIRT MEM : 9.546574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 285.699665 s ] [ CPU TIME: 19565.175161 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 284206
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 29
|
||
|
|
* PT2 Energy denominator -154.1081055735470
|
||
|
|
* PT2 Energy denominator -154.0536974384865
|
||
|
|
* PT2 Energy denominator -154.0251527951405
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305836 GB ] [ VIRT MEM : 9.699528 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 285.970792 s ] [ CPU TIME: 19584.646911 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 270916
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305836 GB ] [ VIRT MEM : 9.699528 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 285.971706 s ] [ CPU TIME: 19584.713335 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 270916
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 28
|
||
|
|
* Number of tasks 304018
|
||
|
|
* Number of fragmented tasks 6010
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.233496708124876
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1898224132 0.673E-03 0.3945242044 0.0181067374 20.4483
|
||
|
|
4 -154.1894697715 0.539E-03 0.3922315837 0.0180547814 25.3023
|
||
|
|
6 -154.1897703128 0.485E-03 0.3954808257 0.0180423104 30.1564
|
||
|
|
8 -154.1898219881 0.353E-03 0.3961305324 0.0180431302 31.7203
|
||
|
|
9 -154.1897502174 0.296E-03 0.3967162671 0.0179889550 33.9163
|
||
|
|
11 -154.1896249719 0.261E-03 0.3967170682 0.0179426633 35.5652
|
||
|
|
12 -154.1896074058 0.256E-03 0.3966224561 0.0179387121 37.0574
|
||
|
|
13 -154.1897066838 0.256E-03 0.3973930574 0.0179514418 38.3519
|
||
|
|
15 -154.1897603810 0.237E-03 0.3973693040 0.0179710502 40.2828
|
||
|
|
18 -154.1899631171 0.232E-03 0.3986511784 0.0179979035 44.3203
|
||
|
|
22 -154.1899281998 0.210E-03 0.3986826261 0.0179799395 46.1149
|
||
|
|
23 -154.1899825344 0.208E-03 0.3989474844 0.0179915874 47.6653
|
||
|
|
24 -154.1899624890 0.200E-03 0.3985978262 0.0179971770 49.5373
|
||
|
|
27 -154.1899039681 0.170E-03 0.3983040948 0.0179819141 52.8143
|
||
|
|
29 -154.1899845130 0.189E-03 0.3987628347 0.0179967134 57.2083
|
||
|
|
32 -154.1899992549 0.172E-03 0.3986925258 0.0180037118 58.5363
|
||
|
|
34 -154.1901407734 0.175E-03 0.3997139471 0.0180221513 61.0163
|
||
|
|
35 -154.1901744907 0.176E-03 0.3999212300 0.0180298733 62.0875
|
||
|
|
37 -154.1901206866 0.170E-03 0.3995244460 0.0180237788 64.4593
|
||
|
|
40 -154.1900510155 0.164E-03 0.3990254317 0.0180164768 66.4663
|
||
|
|
43 -154.1901231140 0.166E-03 0.3994948475 0.0180262653 70.2515
|
||
|
|
51 -154.1902348548 0.147E-03 0.4001226365 0.0180438702 74.1199
|
||
|
|
58 -154.1901613692 0.133E-03 0.3996556527 0.0180301674 77.7853
|
||
|
|
60 -154.1901754155 0.133E-03 0.3998669595 0.0180284917 78.9516
|
||
|
|
61 -154.1901643498 0.134E-03 0.3998393343 0.0180240776 80.9825
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.131687 GB ] [ VIRT MEM : 10.375210 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 368.462415 s ] [ CPU TIME: 25414.312974 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 271861
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.131687 GB ] [ VIRT MEM : 10.375210 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 368.463353 s ] [ CPU TIME: 25414.380029 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 271861
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 28
|
||
|
|
* Number of tasks 310053
|
||
|
|
* Number of fragmented tasks 7110
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.233564546220005
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1335232257 0.176E-03 0.3936959239 0.0172441407 20.2350
|
||
|
|
4 -154.1334960886 0.175E-03 0.3934438052 0.0172397353 24.0760
|
||
|
|
6 -154.1331402652 0.502E-03 0.3918662052 0.0171598842 32.2490
|
||
|
|
9 -154.1330454800 0.350E-03 0.3905073112 0.0171799576 34.8161
|
||
|
|
10 -154.1330982939 0.353E-03 0.3905858115 0.0171984651 36.5212
|
||
|
|
13 -154.1330278694 0.264E-03 0.3907431846 0.0171673168 37.6991
|
||
|
|
15 -154.1329354043 0.316E-03 0.3904586432 0.0171455744 42.7711
|
||
|
|
18 -154.1332448933 0.277E-03 0.3920580265 0.0172054645 44.7070
|
||
|
|
22 -154.1335317451 0.278E-03 0.3936165350 0.0172607257 46.0990
|
||
|
|
23 -154.1335648129 0.256E-03 0.3936556493 0.0172703037 47.5911
|
||
|
|
24 -154.1334301968 0.281E-03 0.3929941354 0.0172418435 49.7251
|
||
|
|
27 -154.1333385099 0.248E-03 0.3923333552 0.0172288837 51.2121
|
||
|
|
28 -154.1333501034 0.239E-03 0.3925012373 0.0172275602 52.8541
|
||
|
|
29 -154.1333182060 0.232E-03 0.3921453516 0.0172274008 56.3500
|
||
|
|
32 -154.1333104755 0.260E-03 0.3920868562 0.0172286606 61.1012
|
||
|
|
36 -154.1334162847 0.242E-03 0.3930686373 0.0172321702 62.7501
|
||
|
|
41 -154.1332898644 0.238E-03 0.3924212960 0.0172079679 67.6751
|
||
|
|
44 -154.1331955749 0.231E-03 0.3918973068 0.0171916353 68.9131
|
||
|
|
47 -154.1332810112 0.243E-03 0.3923605511 0.0172071229 70.9941
|
||
|
|
49 -154.1332875870 0.236E-03 0.3924325328 0.0172080964 72.9111
|
||
|
|
50 -154.1333019642 0.234E-03 0.3924637506 0.0172131327 75.2640
|
||
|
|
58 -154.1333348649 0.231E-03 0.3925978460 0.0172194232 77.0132
|
||
|
|
60 -154.1334250959 0.232E-03 0.3931384197 0.0172348120 80.6615
|
||
|
|
67 -154.1333114509 0.222E-03 0.3926085675 0.0172099142 81.7106
|
||
|
|
73 -154.1333325569 0.211E-03 0.3927022716 0.0172155529 84.8661
|
||
|
|
80 -154.1334079498 0.200E-03 0.3932471424 0.0172256376 89.3630
|
||
|
|
85 -154.1333971040 0.193E-03 0.3931921045 0.0172242736 91.3181
|
||
|
|
89 -154.1334014845 0.176E-03 0.3931086509 0.0172284041 92.6694
|
||
|
|
91 -154.1333734950 0.173E-03 0.3929850153 0.0172226076 95.4741
|
||
|
|
97 -154.1332973123 0.163E-03 0.3926104571 0.0172064149 98.2283
|
||
|
|
98 -154.1332771763 0.163E-03 0.3925011578 0.0172025451 101.3246
|
||
|
|
113 -154.1333747929 0.143E-03 0.3931240550 0.0172171448 102.3878
|
||
|
|
115 -154.1334597848 0.138E-03 0.3935686892 0.0172333633 103.4110
|
||
|
|
120 -154.1334131662 0.133E-03 0.3933095653 0.0172250591 105.0050
|
||
|
|
122 -154.1334246653 0.132E-03 0.3933644378 0.0172272608 107.1601
|
||
|
|
124 -154.1334108053 0.130E-03 0.3932939667 0.0172245511 108.2474
|
||
|
|
128 -154.1333883656 0.127E-03 0.3931942347 0.0172196117 110.5692
|
||
|
|
131 -154.1334025005 0.125E-03 0.3933008571 0.0172215114 111.6077
|
||
|
|
136 -154.1333732222 0.122E-03 0.3930947345 0.0172170465 114.7790
|
||
|
|
141 -154.1333561943 0.117E-03 0.3929988854 0.0172140710 117.9248
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.122211 GB ] [ VIRT MEM : 10.133183 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 487.983381 s ] [ CPU TIME: 33899.556732 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 263490
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.122211 GB ] [ VIRT MEM : 10.133183 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 487.995021 s ] [ CPU TIME: 33900.381692 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 263490
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 27
|
||
|
|
* Number of tasks 293546
|
||
|
|
* Number of fragmented tasks 5501
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.232923583313823
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1152083171 0.301E-03 0.4265094228 0.0203447840 20.8056
|
||
|
|
4 -154.1148434743 0.430E-03 0.4238615287 0.0202924520 23.1375
|
||
|
|
6 -154.1141025006 0.583E-03 0.4207759879 0.0200975860 26.8032
|
||
|
|
8 -154.1142267177 0.515E-03 0.4214286141 0.0201189779 29.6882
|
||
|
|
9 -154.1140602623 0.498E-03 0.4208806442 0.0200728219 31.2474
|
||
|
|
10 -154.1138492513 0.492E-03 0.4200156990 0.0200205322 33.7353
|
||
|
|
14 -154.1139641126 0.334E-03 0.4203117548 0.0200634663 37.2882
|
||
|
|
18 -154.1139416254 0.243E-03 0.4206415901 0.0200414438 39.4372
|
||
|
|
19 -154.1140169797 0.209E-03 0.4210201311 0.0200555940 41.0032
|
||
|
|
20 -154.1141029827 0.216E-03 0.4214482674 0.0200743106 44.0112
|
||
|
|
23 -154.1141275113 0.195E-03 0.4212961240 0.0200886034 47.5018
|
||
|
|
28 -154.1142360076 0.201E-03 0.4218954187 0.0201109506 53.0459
|
||
|
|
31 -154.1143774841 0.198E-03 0.4227221900 0.0201333089 54.4222
|
||
|
|
32 -154.1143903194 0.192E-03 0.4228557215 0.0201334466 57.2157
|
||
|
|
34 -154.1144283175 0.181E-03 0.4230868406 0.0201397921 59.1911
|
||
|
|
38 -154.1144991142 0.178E-03 0.4234539453 0.0201552604 63.4712
|
||
|
|
45 -154.1145509568 0.185E-03 0.4238492297 0.0201614739 65.7575
|
||
|
|
50 -154.1145482313 0.166E-03 0.4237319033 0.0201651973 69.1231
|
||
|
|
52 -154.1145513880 0.161E-03 0.4237027808 0.0201676221 70.6320
|
||
|
|
54 -154.1145524387 0.156E-03 0.4236980351 0.0201689907 72.0731
|
||
|
|
58 -154.1145539714 0.141E-03 0.4236631359 0.0201707051 73.4808
|
||
|
|
65 -154.1146146749 0.124E-03 0.4240318443 0.0201816240 75.3481
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 499021
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2852232 0.7236843 3.375000
|
||
|
|
# Total weight 0.2852232 0.7561142 3.501321
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.032246 GB ] [ VIRT MEM : 9.894699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 565.656423 s ] [ CPU TIME: 39401.962643 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 284206
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.032246 GB ] [ VIRT MEM : 9.894699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 565.657389 s ] [ CPU TIME: 39402.031621 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 284206
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 29
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5107186 0.5868214 2.940789
|
||
|
|
# Total weight 0.5107186 0.6131182 3.050858
|
||
|
|
* Correlation ratio 0.8631856503663048
|
||
|
|
|
||
|
|
Summary at N_det = 288110
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.10810557 -154.05369744 -154.02515280
|
||
|
|
# Excit. (au) 0.00000000 0.05440814 0.08295278
|
||
|
|
# Excit. (eV) 0.00000000 1.48052134 2.25726096
|
||
|
|
# PT2 -0.08208456 0.00013481 -0.07965876 0.00011726 -0.08949763 0.00012687
|
||
|
|
# rPT2 -0.08063116 0.00013242 -0.07831071 0.00011527 -0.08772655 0.00012436
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19019014 0.00013481 -154.13335619 0.00011726 -154.11465043 0.00012687
|
||
|
|
# E+rPT2 -154.18873673 0.00013242 -154.13200815 0.00011527 -154.11287934 0.00012436
|
||
|
|
# Excit. (au) 0.00000000 0.00019065 0.05683394 0.00017867 0.07553971 0.00018512
|
||
|
|
# Excit. (eV) 0.00000000 0.00518774 1.54653097 0.00486184 2.05554098 0.00503743
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 288110
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 34165
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.359436813632191E-012
|
||
|
|
E = -154.108105573547
|
||
|
|
Variance = 0.400091309288200
|
||
|
|
PT norm = 0.134258656123626
|
||
|
|
PT2 = -8.208456395713074E-002
|
||
|
|
rPT2 = -8.063115618330102E-002
|
||
|
|
E+PT2 = -154.190190137504 +/- 1.348070800717989E-004
|
||
|
|
E+rPT2 = -154.188736729730 +/- 1.324201555551997E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.827503746448175E-011
|
||
|
|
E = -154.053697438487
|
||
|
|
Variance = 0.392998885433251
|
||
|
|
PT norm = 0.131202404714726
|
||
|
|
PT2 = -7.965875583145110E-002
|
||
|
|
rPT2 = -7.831070971414228E-002
|
||
|
|
E+PT2 = -154.133356194318 +/- 1.172593022186006E-004
|
||
|
|
E+rPT2 = -154.132008148201 +/- 1.152749510267669E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = -1.152296527659326E-011
|
||
|
|
E = -154.025152795141
|
||
|
|
Variance = 0.424220817874336
|
||
|
|
PT norm = 0.142087074860665
|
||
|
|
PT2 = -8.949763364831696E-002
|
||
|
|
rPT2 = -8.772654550697848E-002
|
||
|
|
E+PT2 = -154.114650428789 +/- 1.268748178511107E-004
|
||
|
|
E+rPT2 = -154.112879340647 +/- 1.243640644806520E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.440813506044151E-002 1.48052134364353
|
||
|
|
Delta E = 8.295277840645099E-002 2.25726095571647
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.683394318612114E-002 1.54653097072711
|
||
|
|
Delta E = 7.553970871526476E-002 2.05554097601994
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.672858152959748E-002 1.54366393290066
|
||
|
|
Delta E = 7.585738908278472E-002 2.06418550250568
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.153897097013
|
||
|
|
Vee = 149.431484949555
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.164486966866
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.953956337005
|
||
|
|
Vee = 149.317061981749
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.133377309725
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.805887587448
|
||
|
|
Vee = 149.290982078665
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.039933106598
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1113 -154.20232195
|
||
|
|
-0.1153 -154.20821066
|
||
|
|
-0.1670 -154.20839016
|
||
|
|
-0.2716 -154.19844964
|
||
|
|
-0.3653 -154.19661360
|
||
|
|
-0.3318 -154.23635200
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0936 -154.23511737 -0.03279542 -0.89240914
|
||
|
|
-0.1465 -154.11710812 0.09110254 2.47902727
|
||
|
|
-0.2010 -154.13867799 0.06971216 1.89696530
|
||
|
|
-0.2541 -154.13964104 0.05880860 1.60026426
|
||
|
|
-0.3545 -154.13675290 0.05986070 1.62889317
|
||
|
|
-0.5022 -154.13183953 0.10451247 2.84393040
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1220 -154.07557367 0.12674828 3.44899781
|
||
|
|
-0.1547 -154.12624798 0.08196268 2.23031897
|
||
|
|
-0.2320 -154.10910891 0.09928124 2.70158132
|
||
|
|
-0.3312 -154.11480068 0.08364896 2.27620495
|
||
|
|
-0.4564 -154.11891664 0.07769696 2.11424274
|
||
|
|
-0.4516 -154.16510213 0.07124987 1.93880852
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 78737
|
||
|
|
* Number of unique alpha determinants 78737
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.977077 GB ] [ VIRT MEM : 9.841522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 572.809135 s ] [ CPU TIME: 39891.830737 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 723825
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.192665033042431
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0162269893 0.033696 0.818E-01 -153.9592174748 0.032984 0.308E-01 -153.9547624086 0.039157 0.130E+00
|
||
|
|
2 -154.0970060773 0.010058 0.689E-02 -154.0419061560 0.004440 0.710E-02 -154.0354846441 0.001998 0.210E-02
|
||
|
|
3 -154.1108407636 0.001883 0.931E-03 -154.0537537292 0.000587 0.147E-02 -154.0391476697 0.000231 0.504E-03
|
||
|
|
4 -154.1130248180 0.000283 0.136E-03 -154.0574455387 0.000058 0.332E-03 -154.0395959797 0.000045 0.507E-04
|
||
|
|
5 -154.1132711697 0.000064 0.218E-04 -154.0580724177 0.000016 0.418E-04 -154.0396658294 0.000009 0.543E-05
|
||
|
|
6 -154.1133130529 0.000009 0.425E-05 -154.0581450488 0.000005 0.445E-05 -154.0396759260 0.000004 0.733E-06
|
||
|
|
7 -154.1133215591 0.000001 0.683E-06 -154.0581551445 0.000002 0.745E-06 -154.0396775052 0.000005 0.144E-06
|
||
|
|
8 -154.1133230803 0.000000 0.101E-06 -154.0581567720 0.000000 0.124E-06 -154.0396778269 0.000005 0.586E-07
|
||
|
|
9 -154.1133233147 0.000000 0.143E-07 -154.0581570527 0.000000 0.250E-07 -154.0396778543 0.000006 0.567E-07
|
||
|
|
10 -154.1133233479 0.000000 0.199E-08 -154.0581571081 0.000000 0.535E-08 -154.0396777854 0.000005 0.112E-06
|
||
|
|
11 -154.1133233526 -0.000000 0.297E-09 -154.0581571199 0.000000 0.931E-09 -154.0396776493 0.000001 0.141E-06
|
||
|
|
12 -154.1133233533 -0.000000 0.523E-10 -154.0581571220 0.000000 0.120E-09 -154.0396776918 0.000000 0.186E-07
|
||
|
|
13 -154.1133233534 -0.000000 0.792E-11 -154.0581571223 0.000000 0.135E-10 -154.0396777213 0.000000 0.245E-08
|
||
|
|
14 -154.1133233535 -0.000000 0.113E-11 -154.0581571223 0.000000 0.163E-11 -154.0396777267 0.000000 0.355E-09
|
||
|
|
1 -154.1133233535 0.000000 0.113E-11 -154.0581571223 0.000000 0.163E-11 -154.0396777267 0.000000 0.355E-09
|
||
|
|
2 -154.1133233535 0.000000 0.289E-12 -154.0581571223 0.000000 0.393E-12 -154.0396777274 0.000000 0.961E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.874092 GB ] [ VIRT MEM : 10.737995 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 671.377736 s ] [ CPU TIME: 46514.901703 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.065273 GB ] [ VIRT MEM : 9.928413 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 671.505898 s ] [ CPU TIME: 46524.107231 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1133233534650
|
||
|
|
* S^2 of state 1 0.5739829012989172E-12
|
||
|
|
* Energy of state 2 -154.0581571223403
|
||
|
|
* S^2 of state 2 0.9137032166243729E-12
|
||
|
|
* Energy of state 3 -154.0396777273939
|
||
|
|
* S^2 of state 3 0.2183603589140668E-09
|
||
|
|
* Saved determinants 723825
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5107186 0.5868214 2.940789
|
||
|
|
# Total weight 0.5107186 0.6148319 2.991783
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.921535 GB ] [ VIRT MEM : 9.779064 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 685.790862 s ] [ CPU TIME: 46723.020390 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 707448
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.921535 GB ] [ VIRT MEM : 9.779064 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 685.792765 s ] [ CPU TIME: 46723.158028 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 707448
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 71
|
||
|
|
* PT2 Energy denominator -154.1133233534650
|
||
|
|
* PT2 Energy denominator -154.0581571223403
|
||
|
|
* PT2 Energy denominator -154.0396777273939
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.307259 GB ] [ VIRT MEM : 10.170921 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 686.511107 s ] [ CPU TIME: 46766.353160 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 636596
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.307259 GB ] [ VIRT MEM : 10.170921 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 686.512846 s ] [ CPU TIME: 46766.477648 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 636596
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 64
|
||
|
|
* Number of tasks 703138
|
||
|
|
* Number of fragmented tasks 6298
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 8.104587886184454
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1904108362 0.175E-03 0.3820404795 0.0165806051 38.6480
|
||
|
|
4 -154.1906935752 0.376E-03 0.3844606543 0.0166089349 41.4461
|
||
|
|
5 -154.1906987151 0.287E-03 0.3848841623 0.0165894923 44.8810
|
||
|
|
6 -154.1908131293 0.265E-03 0.3849743354 0.0166272409 47.6991
|
||
|
|
7 -154.1907857774 0.224E-03 0.3844190859 0.0166375752 53.4020
|
||
|
|
8 -154.1907536564 0.198E-03 0.3846957770 0.0166176929 58.4292
|
||
|
|
9 -154.1906277580 0.210E-03 0.3838640653 0.0165953406 60.5410
|
||
|
|
10 -154.1906295483 0.191E-03 0.3836517228 0.0166012602 62.1070
|
||
|
|
12 -154.1908145374 0.178E-03 0.3848613092 0.0166289725 67.0801
|
||
|
|
14 -154.1907599012 0.220E-03 0.3846493288 0.0166170132 68.8551
|
||
|
|
15 -154.1907858438 0.207E-03 0.3844023377 0.0166351380 70.8510
|
||
|
|
19 -154.1910710549 0.332E-03 0.3861131647 0.0166813088 77.7684
|
||
|
|
20 -154.1910298145 0.299E-03 0.3860526876 0.0166662932 80.8780
|
||
|
|
24 -154.1909119403 0.264E-03 0.3856516860 0.0166319141 85.3764
|
||
|
|
25 -154.1909387511 0.259E-03 0.3859044244 0.0166341021 86.6530
|
||
|
|
27 -154.1909366798 0.232E-03 0.3855890345 0.0166484020 88.5530
|
||
|
|
28 -154.1910090870 0.235E-03 0.3859675600 0.0166628692 94.3060
|
||
|
|
31 -154.1910098511 0.225E-03 0.3857886053 0.0166719429 95.8512
|
||
|
|
32 -154.1910601668 0.233E-03 0.3861888565 0.0166757549 101.0130
|
||
|
|
34 -154.1911119341 0.237E-03 0.3865332489 0.0166826294 106.5092
|
||
|
|
40 -154.1911126822 0.219E-03 0.3864653021 0.0166838255 110.0760
|
||
|
|
42 -154.1910980500 0.212E-03 0.3862843850 0.0166864014 114.7930
|
||
|
|
44 -154.1911108957 0.204E-03 0.3863147788 0.0166899420 115.8520
|
||
|
|
45 -154.1911485999 0.186E-03 0.3864980210 0.0166983474 119.9071
|
||
|
|
47 -154.1911287919 0.179E-03 0.3865262666 0.0166908471 126.2680
|
||
|
|
58 -154.1910738728 0.161E-03 0.3861766718 0.0166799076 129.7028
|
||
|
|
62 -154.1912289568 0.171E-03 0.3870591275 0.0167082004 131.6422
|
||
|
|
63 -154.1912145972 0.169E-03 0.3869723351 0.0167058792 136.0140
|
||
|
|
65 -154.1912219910 0.169E-03 0.3870561644 0.0167068344 137.6192
|
||
|
|
69 -154.1911922639 0.156E-03 0.3869386002 0.0166997833 144.6720
|
||
|
|
71 -154.1911942628 0.140E-03 0.3868918968 0.0167025169 145.9700
|
||
|
|
72 -154.1912029931 0.131E-03 0.3869184851 0.0167045440 148.2066
|
||
|
|
82 -154.1911692804 0.122E-03 0.3868244474 0.0166936645 153.1340
|
||
|
|
86 -154.1912113457 0.115E-03 0.3869542927 0.0167046826 156.7645
|
||
|
|
93 -154.1911570492 0.112E-03 0.3866640313 0.0166934717 158.4865
|
||
|
|
98 -154.1911554852 0.108E-03 0.3866709700 0.0166921853 159.5724
|
||
|
|
101 -154.1912067584 0.106E-03 0.3868832662 0.0167039687 165.5515
|
||
|
|
105 -154.1912155152 0.103E-03 0.3869351848 0.0167055521 170.3365
|
||
|
|
114 -154.1912329977 0.950E-04 0.3870673473 0.0167074161 171.5922
|
||
|
|
115 -154.1912151562 0.958E-04 0.3869703320 0.0167040370 173.8390
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.719128 GB ] [ VIRT MEM : 10.847462 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 864.099790 s ] [ CPU TIME: 59324.592981 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 637689
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.719128 GB ] [ VIRT MEM : 10.847462 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 864.101518 s ] [ CPU TIME: 59324.717662 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 637689
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 64
|
||
|
|
* Number of tasks 714101
|
||
|
|
* Number of fragmented tasks 7484
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 8.104666348658503
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1316620965 0.558E-03 0.3671873683 0.0156419150 41.9925
|
||
|
|
4 -154.1326060543 0.109E-02 0.3730401020 0.0157835669 43.1145
|
||
|
|
5 -154.1327659050 0.839E-03 0.3730144854 0.0158404007 47.1582
|
||
|
|
6 -154.1327532869 0.670E-03 0.3717879958 0.0158895268 48.5475
|
||
|
|
7 -154.1332526251 0.766E-03 0.3747010706 0.0159742803 53.6755
|
||
|
|
8 -154.1330813137 0.633E-03 0.3747585670 0.0159023491 58.4747
|
||
|
|
9 -154.1331473659 0.554E-03 0.3748047435 0.0159259186 65.2985
|
||
|
|
12 -154.1328853976 0.440E-03 0.3730629944 0.0158881859 66.8119
|
||
|
|
15 -154.1330826198 0.456E-03 0.3740097017 0.0159355551 72.7385
|
||
|
|
18 -154.1333550111 0.457E-03 0.3757989311 0.0159806942 76.1146
|
||
|
|
19 -154.1336856067 0.515E-03 0.3775608238 0.0160439751 78.1625
|
||
|
|
20 -154.1336671837 0.489E-03 0.3776638040 0.0160333629 83.3605
|
||
|
|
24 -154.1334950274 0.429E-03 0.3771008775 0.0159885587 89.5705
|
||
|
|
27 -154.1334330212 0.387E-03 0.3766551949 0.0159826129 96.8947
|
||
|
|
30 -154.1334985264 0.360E-03 0.3771970043 0.0159923301 104.9399
|
||
|
|
34 -154.1337730831 0.328E-03 0.3787350007 0.0160449815 109.1132
|
||
|
|
40 -154.1336027387 0.293E-03 0.3779041551 0.0160110714 111.3255
|
||
|
|
41 -154.1336766467 0.295E-03 0.3782243778 0.0160275209 114.1875
|
||
|
|
42 -154.1336456744 0.290E-03 0.3781907389 0.0160163814 115.5836
|
||
|
|
43 -154.1335767109 0.292E-03 0.3778142374 0.0160033628 126.1375
|
||
|
|
52 -154.1336749586 0.248E-03 0.3780115878 0.0160345947 127.3405
|
||
|
|
54 -154.1335922059 0.253E-03 0.3775989394 0.0160171443 129.0545
|
||
|
|
55 -154.1335639371 0.250E-03 0.3774461586 0.0160115021 132.7946
|
||
|
|
58 -154.1335077625 0.235E-03 0.3771990169 0.0159985629 134.6625
|
||
|
|
60 -154.1335893337 0.238E-03 0.3776143340 0.0160143953 149.0610
|
||
|
|
70 -154.1336585276 0.206E-03 0.3782224999 0.0160197009 150.0665
|
||
|
|
77 -154.1337273545 0.196E-03 0.3787278286 0.0160283934 154.9985
|
||
|
|
82 -154.1336859472 0.186E-03 0.3784527264 0.0160222196 160.0300
|
||
|
|
87 -154.1337297216 0.174E-03 0.3787548548 0.0160278823 161.6345
|
||
|
|
94 -154.1338665396 0.174E-03 0.3795172154 0.0160518281 164.2049
|
||
|
|
103 -154.1338980014 0.168E-03 0.3797489963 0.0160560917 165.9995
|
||
|
|
104 -154.1338824004 0.162E-03 0.3796902112 0.0160524830 171.8105
|
||
|
|
115 -154.1338190924 0.135E-03 0.3794831555 0.0160357313 185.4599
|
||
|
|
116 -154.1338069825 0.134E-03 0.3794048046 0.0160338137 187.9105
|
||
|
|
128 -154.1338011748 0.131E-03 0.3793749950 0.0160325333 191.4268
|
||
|
|
143 -154.1338036811 0.123E-03 0.3793511340 0.0160342885 200.4195
|
||
|
|
153 -154.1337622949 0.117E-03 0.3790455978 0.0160294374 202.3526
|
||
|
|
155 -154.1337422103 0.116E-03 0.3789464945 0.0160254252 206.7732
|
||
|
|
160 -154.1337066195 0.115E-03 0.3787642356 0.0160182042 213.0713
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.946743 GB ] [ VIRT MEM : 10.880680 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1080.573152 s ] [ CPU TIME: 74664.815657 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 688332
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.946743 GB ] [ VIRT MEM : 10.880680 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1080.574975 s ] [ CPU TIME: 74664.945389 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 688332
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 69
|
||
|
|
* Number of tasks 752887
|
||
|
|
* Number of fragmented tasks 6024
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 8.108502021580934
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1169096554 0.133E-03 0.3848274488 0.0164948774 47.7541
|
||
|
|
4 -154.1157742945 0.121E-02 0.3787432116 0.0162669487 53.2064
|
||
|
|
5 -154.1157989812 0.872E-03 0.3791946869 0.0162594399 58.7028
|
||
|
|
6 -154.1154700669 0.790E-03 0.3771170454 0.0162057573 65.1883
|
||
|
|
7 -154.1152502668 0.681E-03 0.3762440039 0.0161588049 69.9678
|
||
|
|
8 -154.1154396829 0.587E-03 0.3777674158 0.0161739231 72.5002
|
||
|
|
9 -154.1153738985 0.526E-03 0.3773473357 0.0161643812 76.6057
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1253701
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5107186 0.5868214 2.940789
|
||
|
|
# Total weight 0.5107186 0.6148319 2.991783
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.530121 GB ] [ VIRT MEM : 10.363480 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1162.026979 s ] [ CPU TIME: 80337.075208 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 707448
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.530121 GB ] [ VIRT MEM : 10.363480 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1162.028821 s ] [ CPU TIME: 80337.207363 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 707448
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 71
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.091254 0.4511385 1.884649
|
||
|
|
# Total weight 1.091254 0.4726725 1.917329
|
||
|
|
* Correlation ratio 0.8702444846203913
|
||
|
|
|
||
|
|
Summary at N_det = 723825
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.11332335 -154.05815712 -154.03967773
|
||
|
|
# Excit. (au) 0.00000000 0.05516623 0.07364563
|
||
|
|
# Excit. (eV) 0.00000000 1.50115020 2.00400034
|
||
|
|
# PT2 -0.07790901 0.00008712 -0.07552977 0.00010972 -0.07557254 0.00042930
|
||
|
|
# rPT2 -0.07662875 0.00008569 -0.07433913 0.00010799 -0.07437213 0.00042248
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19123236 0.00008712 -154.13368689 0.00010972 -154.11525026 0.00042930
|
||
|
|
# E+rPT2 -154.18995211 0.00008569 -154.13249625 0.00010799 -154.11404986 0.00042248
|
||
|
|
# Excit. (au) 0.00000000 0.00012320 0.05754547 0.00014010 0.07598210 0.00043805
|
||
|
|
# Excit. (eV) 0.00000000 0.00335251 1.56589264 0.00381229 2.06757905 0.01191988
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 723825
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 58506
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.739829012989172E-013
|
||
|
|
E = -154.113323353465
|
||
|
|
Variance = 0.387056239287285
|
||
|
|
PT norm = 0.129256554283085
|
||
|
|
PT2 = -7.790901006965528E-002
|
||
|
|
rPT2 = -7.662875379973302E-002
|
||
|
|
E+PT2 = -154.191232363535 +/- 8.711718396531507E-005
|
||
|
|
E+rPT2 = -154.189952107265 +/- 8.568561243219138E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.137032166243729E-013
|
||
|
|
E = -154.058157122340
|
||
|
|
Variance = 0.378592781195026
|
||
|
|
PT norm = 0.126555497729500
|
||
|
|
PT2 = -7.552976990308739E-002
|
||
|
|
rPT2 = -7.433913250083561E-002
|
||
|
|
E+PT2 = -154.133686892243 +/- 1.097191305697259E-004
|
||
|
|
E+rPT2 = -154.132496254841 +/- 1.079895383736093E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 2.183603589140668E-010
|
||
|
|
E = -154.039677727394
|
||
|
|
Variance = 0.376719478243674
|
||
|
|
PT norm = 0.127045226039471
|
||
|
|
PT2 = -7.557253644554790E-002
|
||
|
|
rPT2 = -7.437213380381287E-002
|
||
|
|
E+PT2 = -154.115250263839 +/- 4.292970456615548E-004
|
||
|
|
E+rPT2 = -154.114049861198 +/- 4.224780432575203E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.516623112470143E-002 1.50115019634032
|
||
|
|
Delta E = 7.364562607105540E-002 2.00400034191694
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.754547129126932E-002 1.56589264421773
|
||
|
|
Delta E = 7.598209969516279E-002 2.06757905244448
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.745585242360107E-002 1.56345398966307
|
||
|
|
Delta E = 7.590224606695983E-002 2.06540612369420
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.149457338721
|
||
|
|
Vee = 149.417589109609
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.168725268602
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.953089033364
|
||
|
|
Vee = 149.304511354334
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.140600949645
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.772824811674
|
||
|
|
Vee = 149.229585703448
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.053741773788
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0806 -154.21322135
|
||
|
|
-0.1113 -154.20337125
|
||
|
|
-0.1153 -154.20827557
|
||
|
|
-0.1670 -154.20838696
|
||
|
|
-0.2716 -154.19994231
|
||
|
|
-0.3653 -154.19802674
|
||
|
|
-0.3318 -154.23302862
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0783 -154.14163253 0.07158882 1.94803172
|
||
|
|
-0.0936 -154.21895458 -0.01558333 -0.42404409
|
||
|
|
-0.1465 -154.12670190 0.08157367 2.21973343
|
||
|
|
-0.2010 -154.14190501 0.06648194 1.80906649
|
||
|
|
-0.2541 -154.14204924 0.05789307 1.57535128
|
||
|
|
-0.3545 -154.13910576 0.05892098 1.60332221
|
||
|
|
-0.5022 -154.13447283 0.09855580 2.68184083
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0877 -154.12056861 0.09265273 2.52121030
|
||
|
|
-0.1220 -154.08876600 0.11460525 3.11856899
|
||
|
|
-0.1547 -154.11910917 0.08916640 2.42634226
|
||
|
|
-0.2320 -154.10930842 0.09907854 2.69606539
|
||
|
|
-0.3312 -154.11371028 0.08623203 2.34649388
|
||
|
|
-0.4564 -154.11726096 0.08076578 2.19774964
|
||
|
|
-0.4516 -154.15500412 0.07802450 2.12315570
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 172990
|
||
|
|
* Number of unique alpha determinants 172990
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.446259 GB ] [ VIRT MEM : 10.344078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1187.749712 s ] [ CPU TIME: 82130.454725 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1890495
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 3.018344681710005
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0879423665 0.009226 0.123E-01 -154.0363472456 0.009334 0.108E-01 -153.9926923460 0.024666 0.226E-01
|
||
|
|
2 -154.1197085422 0.000612 0.814E-03 -154.0633013122 0.000642 0.681E-03 -154.0454110121 0.002011 0.204E-02
|
||
|
|
3 -154.1214359578 0.000079 0.118E-03 -154.0646595527 0.000108 0.194E-03 -154.0485606735 0.000333 0.476E-03
|
||
|
|
4 -154.1216307495 0.000015 0.271E-04 -154.0648375155 0.000027 0.299E-04 -154.0490267413 0.000129 0.475E-04
|
||
|
|
5 -154.1216674453 0.000003 0.329E-05 -154.0648756488 0.000005 0.440E-05 -154.0491003036 0.000084 0.736E-05
|
||
|
|
6 -154.1216734991 0.000001 0.470E-06 -154.0648833806 0.000001 0.753E-06 -154.0491130177 0.000083 0.218E-05
|
||
|
|
7 -154.1216744161 0.000000 0.745E-07 -154.0648850543 0.000000 0.183E-06 -154.0491141755 0.000061 0.428E-05
|
||
|
|
8 -154.1216745802 0.000000 0.141E-07 -154.0648854506 0.000000 0.482E-07 -154.0491135390 0.000023 0.234E-05
|
||
|
|
9 -154.1216746124 0.000000 0.256E-08 -154.0648855510 0.000000 0.100E-07 -154.0491136131 0.000003 0.454E-06
|
||
|
|
10 -154.1216746188 0.000000 0.542E-09 -154.0648855750 0.000000 0.168E-08 -154.0491139402 0.000000 0.731E-07
|
||
|
|
11 -154.1216746201 0.000000 0.103E-09 -154.0648855792 0.000000 0.280E-09 -154.0491140444 0.000000 0.124E-07
|
||
|
|
12 -154.1216746203 0.000000 0.175E-10 -154.0648855798 0.000000 0.515E-10 -154.0491140691 0.000000 0.223E-08
|
||
|
|
13 -154.1216746204 0.000000 0.302E-11 -154.0648855800 0.000000 0.104E-10 -154.0491140743 0.000000 0.466E-09
|
||
|
|
14 -154.1216746204 0.000000 0.496E-12 -154.0648855800 -0.000000 0.208E-11 -154.0491140753 0.000000 0.101E-09
|
||
|
|
1 -154.1216746204 0.000000 0.496E-12 -154.0648855800 0.000000 0.208E-11 -154.0491140753 0.000000 0.101E-09
|
||
|
|
2 -154.1216746204 0.000000 0.124E-12 -154.0648855800 0.000000 0.588E-12 -154.0491140755 0.000000 0.336E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.738476 GB ] [ VIRT MEM : 12.634094 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1572.825385 s ] [ CPU TIME: 108182.124474 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.625866 GB ] [ VIRT MEM : 10.520802 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.093767 s ] [ CPU TIME: 108192.216528 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1216746203772
|
||
|
|
* S^2 of state 1 0.7317657868210015E-12
|
||
|
|
* Energy of state 2 -154.0648855799801
|
||
|
|
* S^2 of state 2 0.1871278736052371E-11
|
||
|
|
* Energy of state 3 -154.0491140755154
|
||
|
|
* S^2 of state 3 0.1475732917790598E-09
|
||
|
|
* Saved determinants 1890495
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.091254 0.4511385 1.884649
|
||
|
|
# Total weight 1.091254 0.4723038 1.923320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.305382 GB ] [ VIRT MEM : 10.202095 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1610.258312 s ] [ CPU TIME: 108638.950511 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1850672
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.305382 GB ] [ VIRT MEM : 10.202095 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1610.262826 s ] [ CPU TIME: 108639.265292 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1850672
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 186
|
||
|
|
* PT2 Energy denominator -154.1216746203772
|
||
|
|
* PT2 Energy denominator -154.0648855799801
|
||
|
|
* PT2 Energy denominator -154.0491140755154
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.308151 GB ] [ VIRT MEM : 11.207722 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1612.517422 s ] [ CPU TIME: 108747.475477 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1665554
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.308151 GB ] [ VIRT MEM : 11.207722 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1612.521452 s ] [ CPU TIME: 108747.761356 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1665554
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 167
|
||
|
|
* Number of tasks 1802315
|
||
|
|
* Number of fragmented tasks 6726
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.02846885316074
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1911759181 0.138E-02 0.3548345955 0.0144240805 123.0937
|
||
|
|
4 -154.1914234011 0.104E-02 0.3570045679 0.0144472537 137.0388
|
||
|
|
6 -154.1916442256 0.669E-03 0.3593229946 0.0144559252 151.5087
|
||
|
|
7 -154.1914638440 0.594E-03 0.3579229266 0.0144358626 153.9817
|
||
|
|
8 -154.1913629210 0.565E-03 0.3571672938 0.0144238792 159.0157
|
||
|
|
9 -154.1916948684 0.606E-03 0.3587747710 0.0144929061 177.1208
|
||
|
|
12 -154.1918011296 0.439E-03 0.3593219967 0.0145089017 179.0618
|
||
|
|
13 -154.1918937144 0.414E-03 0.3603471481 0.0145082868 184.0098
|
||
|
|
14 -154.1922332215 0.516E-03 0.3620575350 0.0145737020 194.6907
|
||
|
|
18 -154.1922686194 0.410E-03 0.3622279634 0.0145824812 198.2808
|
||
|
|
19 -154.1924068572 0.412E-03 0.3625788964 0.0146251058 224.8648
|
||
|
|
20 -154.1922931491 0.434E-03 0.3617975112 0.0146086471 238.4827
|
||
|
|
27 -154.1921158593 0.323E-03 0.3608153511 0.0145760336 247.4868
|
||
|
|
28 -154.1921534804 0.311E-03 0.3609414194 0.0145857591 258.9518
|
||
|
|
29 -154.1921212989 0.302E-03 0.3607382168 0.0145795218 261.7147
|
||
|
|
30 -154.1921350145 0.292E-03 0.3607072371 0.0145854905 265.0628
|
||
|
|
33 -154.1921324914 0.276E-03 0.3609206412 0.0145765305 281.7267
|
||
|
|
38 -154.1922754190 0.240E-03 0.3619152030 0.0145935919 287.6257
|
||
|
|
39 -154.1922687881 0.234E-03 0.3619086221 0.0145912295 292.8227
|
||
|
|
42 -154.1922816400 0.224E-03 0.3621535511 0.0145887379 302.3357
|
||
|
|
47 -154.1922767611 0.208E-03 0.3620042810 0.0145939231 322.9997
|
||
|
|
54 -154.1921984109 0.183E-03 0.3615303134 0.0145812052 330.6537
|
||
|
|
58 -154.1921011582 0.189E-03 0.3609267956 0.0145652930 345.0488
|
||
|
|
61 -154.1920746992 0.181E-03 0.3607919779 0.0145600226 346.5887
|
||
|
|
62 -154.1920618010 0.178E-03 0.3606940297 0.0145582987 354.3449
|
||
|
|
63 -154.1920584073 0.175E-03 0.3605909032 0.0145601368 359.2817
|
||
|
|
74 -154.1919279773 0.162E-03 0.3595913975 0.0145456817 364.5780
|
||
|
|
86 -154.1919013163 0.155E-03 0.3594110958 0.0145419635 370.0627
|
||
|
|
89 -154.1919207229 0.144E-03 0.3594661178 0.0145469297 381.0831
|
||
|
|
98 -154.1918974038 0.136E-03 0.3593815114 0.0145412253 387.3102
|
||
|
|
99 -154.1919326816 0.139E-03 0.3595925230 0.0145472028 393.4549
|
||
|
|
104 -154.1919210929 0.130E-03 0.3595569224 0.0145444959 396.1331
|
||
|
|
114 -154.1919987631 0.124E-03 0.3599533580 0.0145599627 398.2179
|
||
|
|
118 -154.1920062279 0.121E-03 0.3600028981 0.0145610842 418.3166
|
||
|
|
123 -154.1920340251 0.115E-03 0.3602254725 0.0145643425 420.3413
|
||
|
|
126 -154.1920058389 0.115E-03 0.3600268566 0.0145602288 435.5569
|
||
|
|
141 -154.1919668232 0.103E-03 0.3597991303 0.0145524594 437.0193
|
||
|
|
146 -154.1919854038 0.996E-04 0.3599337727 0.0145552468 438.5555
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.154560 GB ] [ VIRT MEM : 12.798214 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2059.211365 s ] [ CPU TIME: 140230.641253 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1662183
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.154560 GB ] [ VIRT MEM : 12.798214 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2059.215298 s ] [ CPU TIME: 140230.924216 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1662183
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 167
|
||
|
|
* Number of tasks 1816927
|
||
|
|
* Number of fragmented tasks 7924
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.02822686139494
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1326594469 0.820E-03 0.3476271740 0.0139711480 115.9482
|
||
|
|
4 -154.1327100395 0.692E-03 0.3484063903 0.0139835155 131.6488
|
||
|
|
5 -154.1328406344 0.565E-03 0.3490189202 0.0140103517 139.2282
|
||
|
|
6 -154.1328420929 0.489E-03 0.3486713133 0.0140275370 150.9813
|
||
|
|
7 -154.1330813648 0.480E-03 0.3499885147 0.0140747850 159.8032
|
||
|
|
8 -154.1329945151 0.401E-03 0.3497610799 0.0140468199 168.5917
|
||
|
|
9 -154.1330860328 0.356E-03 0.3502599644 0.0140546098 178.1772
|
||
|
|
10 -154.1331355091 0.338E-03 0.3508075002 0.0140501239 191.0372
|
||
|
|
12 -154.1334029693 0.355E-03 0.3520191447 0.0141145577 200.9283
|
||
|
|
18 -154.1335693993 0.281E-03 0.3520462765 0.0141733962 210.9072
|
||
|
|
19 -154.1335953919 0.267E-03 0.3522564003 0.0141772011 217.3722
|
||
|
|
20 -154.1336227997 0.255E-03 0.3524193470 0.0141818757 232.9242
|
||
|
|
24 -154.1336528122 0.248E-03 0.3524782259 0.0141921827 234.7812
|
||
|
|
25 -154.1336536251 0.237E-03 0.3523101930 0.0141978610 236.1893
|
||
|
|
26 -154.1337084430 0.235E-03 0.3525894229 0.0142087693 238.4903
|
||
|
|
27 -154.1337971825 0.256E-03 0.3530352291 0.0142264509 255.7694
|
||
|
|
29 -154.1338826863 0.258E-03 0.3534423180 0.0142455339 275.9772
|
||
|
|
30 -154.1338858635 0.249E-03 0.3535234113 0.0142448382 279.0525
|
||
|
|
34 -154.1340297376 0.227E-03 0.3543320530 0.0142702917 282.5562
|
||
|
|
35 -154.1340999707 0.227E-03 0.3547126105 0.0142837259 289.1442
|
||
|
|
39 -154.1340579205 0.209E-03 0.3546191928 0.0142727844 292.8352
|
||
|
|
41 -154.1340873397 0.201E-03 0.3547230363 0.0142800671 306.4197
|
||
|
|
42 -154.1341071094 0.201E-03 0.3548135407 0.0142851283 318.9217
|
||
|
|
43 -154.1340606109 0.201E-03 0.3544906210 0.0142782353 326.4114
|
||
|
|
47 -154.1340815961 0.202E-03 0.3545162828 0.0142860577 340.8582
|
||
|
|
53 -154.1341585438 0.196E-03 0.3549617942 0.0142974383 342.9202
|
||
|
|
58 -154.1342018476 0.189E-03 0.3551871695 0.0143061857 344.2032
|
||
|
|
62 -154.1342391242 0.175E-03 0.3554238280 0.0143124846 362.8792
|
||
|
|
68 -154.1342317688 0.171E-03 0.3554379287 0.0143099976 371.4151
|
||
|
|
70 -154.1342054248 0.168E-03 0.3552815078 0.0143054068 386.3322
|
||
|
|
74 -154.1341341811 0.162E-03 0.3549430493 0.0142904536 393.2722
|
||
|
|
87 -154.1341637115 0.165E-03 0.3553705975 0.0142885352 406.7889
|
||
|
|
100 -154.1341049031 0.153E-03 0.3549448373 0.0142807408 411.5498
|
||
|
|
109 -154.1341539425 0.146E-03 0.3551782873 0.0142913614 417.7412
|
||
|
|
112 -154.1341613378 0.142E-03 0.3551890813 0.0142936366 426.0722
|
||
|
|
118 -154.1341779044 0.134E-03 0.3551541195 0.0143008566 435.7458
|
||
|
|
119 -154.1341616719 0.134E-03 0.3550905957 0.0142969971 441.6362
|
||
|
|
123 -154.1341828239 0.134E-03 0.3552336730 0.0143003500 447.7902
|
||
|
|
125 -154.1341598632 0.133E-03 0.3551573983 0.0142941244 449.7716
|
||
|
|
128 -154.1341676019 0.130E-03 0.3551961055 0.0142958999 463.2532
|
||
|
|
148 -154.1342197372 0.121E-03 0.3554047184 0.0143085447 479.3210
|
||
|
|
151 -154.1342237656 0.119E-03 0.3554216943 0.0143095351 480.4611
|
||
|
|
154 -154.1341896686 0.119E-03 0.3552225814 0.0143035712 484.7249
|
||
|
|
157 -154.1341829745 0.117E-03 0.3552467544 0.0143005196 496.3169
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.081867 GB ] [ VIRT MEM : 12.391647 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2564.054633 s ] [ CPU TIME: 175833.390458 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1800080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.081867 GB ] [ VIRT MEM : 12.391647 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2564.058981 s ] [ CPU TIME: 175833.698945 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1800080
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 181
|
||
|
|
* Number of tasks 1938152
|
||
|
|
* Number of fragmented tasks 6396
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.03868653476238
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1164175673 0.250E-02 0.3476300601 0.0138003067 163.1125
|
||
|
|
5 -154.1166975053 0.124E-02 0.3481330617 0.0138904373 185.9863
|
||
|
|
6 -154.1162952571 0.108E-02 0.3457893526 0.0138170902 197.5705
|
||
|
|
7 -154.1160667605 0.969E-03 0.3447774437 0.0137647405 224.5776
|
||
|
|
9 -154.1160947631 0.763E-03 0.3453550973 0.0137535168 245.6108
|
||
|
|
14 -154.1161116070 0.538E-03 0.3453164563 0.0137608941 255.1369
|
||
|
|
15 -154.1162700617 0.526E-03 0.3460394659 0.0137956717 272.5226
|
||
|
|
18 -154.1164926577 0.486E-03 0.3474312225 0.0138335006 288.3277
|
||
|
|
19 -154.1163011429 0.499E-03 0.3463466006 0.0137989670 305.2325
|
||
|
|
26 -154.1161538933 0.367E-03 0.3457378304 0.0137651120 308.6704
|
||
|
|
27 -154.1161947785 0.356E-03 0.3458750080 0.0137753466 309.9495
|
||
|
|
28 -154.1162073586 0.343E-03 0.3458913889 0.0137797924 331.3815
|
||
|
|
29 -154.1163511794 0.382E-03 0.3466237316 0.0138079559 337.7264
|
||
|
|
30 -154.1163087014 0.371E-03 0.3462862797 0.0138033172 353.0644
|
||
|
|
33 -154.1162117209 0.338E-03 0.3456429384 0.0137907642 354.5665
|
||
|
|
34 -154.1160999780 0.332E-03 0.3450653960 0.0137693440 373.3191
|
||
|
|
40 -154.1162016456 0.318E-03 0.3453353596 0.0137988273 375.8484
|
||
|
|
42 -154.1163194950 0.370E-03 0.3459217190 0.0138223662 392.1161
|
||
|
|
45 -154.1163639400 0.346E-03 0.3461861932 0.0138301632 396.8094
|
||
|
|
47 -154.1162015733 0.327E-03 0.3452902065 0.0138005548 457.2826
|
||
|
|
77 -154.1158570908 0.252E-03 0.3432624860 0.0137398273 460.2295
|
||
|
|
84 -154.1158665428 0.232E-03 0.3433567283 0.0137393613 474.1725
|
||
|
|
89 -154.1158525962 0.221E-03 0.3433490559 0.0137343506 493.3455
|
||
|
|
96 -154.1158423598 0.204E-03 0.3432424951 0.0137336696 500.2566
|
||
|
|
105 -154.1158361439 0.191E-03 0.3431697473 0.0137338729 505.1573
|
||
|
|
109 -154.1158882009 0.188E-03 0.3434359662 0.0137441918 509.2794
|
||
|
|
114 -154.1158810227 0.182E-03 0.3433553497 0.0137440293 511.1824
|
||
|
|
115 -154.1158929698 0.180E-03 0.3433948192 0.0137472802 554.5515
|
||
|
|
134 -154.1158682901 0.154E-03 0.3432352950 0.0137435583 555.5564
|
||
|
|
139 -154.1158482705 0.150E-03 0.3431362217 0.0137397999 557.9453
|
||
|
|
141 -154.1158170786 0.150E-03 0.3430295353 0.0137318994 561.2894
|
||
|
|
143 -154.1158356442 0.148E-03 0.3431079747 0.0137363894 568.6474
|
||
|
|
149 -154.1158419036 0.149E-03 0.3430821938 0.0137400316 584.2331
|
||
|
|
155 -154.1158521462 0.142E-03 0.3431693915 0.0137409660 587.1795
|
||
|
|
156 -154.1158446760 0.142E-03 0.3431322118 0.0137394234 591.5894
|
||
|
|
160 -154.1158438544 0.140E-03 0.3431255698 0.0137393087 613.8244
|
||
|
|
172 -154.1158579802 0.133E-03 0.3432494281 0.0137405556 623.4525
|
||
|
|
173 -154.1158746234 0.133E-03 0.3433327726 0.0137439238 630.4204
|
||
|
|
177 -154.1158686586 0.129E-03 0.3433008782 0.0137427191 644.3715
|
||
|
|
198 -154.1159491729 0.120E-03 0.3437887515 0.0137568265 652.4274
|
||
|
|
201 -154.1159592240 0.119E-03 0.3438667194 0.0137580237 662.2219
|
||
|
|
220 -154.1159295629 0.113E-03 0.3436927153 0.0137529451 672.1034
|
||
|
|
226 -154.1159251401 0.110E-03 0.3436644081 0.0137523144 673.8012
|
||
|
|
232 -154.1159116276 0.108E-03 0.3435829070 0.0137497484 681.2707
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3274433
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.091254 0.4511385 1.884649
|
||
|
|
# Total weight 1.091254 0.4723038 1.923320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.571739 GB ] [ VIRT MEM : 11.572655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3256.976412 s ] [ CPU TIME: 224662.696017 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1850672
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.571739 GB ] [ VIRT MEM : 11.572655 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3256.980876 s ] [ CPU TIME: 224663.017213 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1850672
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 186
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.095088 0.8171309 1.117531
|
||
|
|
# Total weight 1.095088 0.8554669 1.140461
|
||
|
|
* Correlation ratio 0.8828539956043904
|
||
|
|
|
||
|
|
Summary at N_det = 1890495
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.12167462 -154.06488558 -154.04911408
|
||
|
|
# Excit. (au) 0.00000000 0.05678904 0.07256054
|
||
|
|
# Excit. (eV) 0.00000000 1.54530910 1.97447377
|
||
|
|
# PT2 -0.07031078 0.00009963 -0.06929624 0.00011510 -0.06673540 0.00010319
|
||
|
|
# rPT2 -0.06930207 0.00009820 -0.06831913 0.00011347 -0.06583118 0.00010179
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19198540 0.00009963 -154.13418182 0.00011510 -154.11584948 0.00010319
|
||
|
|
# E+rPT2 -154.19097670 0.00009820 -154.13320471 0.00011347 -154.11494525 0.00010179
|
||
|
|
# Excit. (au) 0.00000000 0.00014090 0.05780359 0.00015223 0.07613592 0.00014344
|
||
|
|
# Excit. (eV) 0.00000000 0.00383406 1.57291630 0.00414236 2.07176484 0.00390312
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1890495
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 110597
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.317657868210015E-013
|
||
|
|
E = -154.121674620377
|
||
|
|
Variance = 0.359933772699281
|
||
|
|
PT norm = 0.120645127538556
|
||
|
|
PT2 = -7.031078344042396E-002
|
||
|
|
rPT2 = -6.930207464036496E-002
|
||
|
|
E+PT2 = -154.191985403818 +/- 9.963055059875576E-005
|
||
|
|
E+rPT2 = -154.190976695018 +/- 9.820120778352682E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.871278736052371E-012
|
||
|
|
E = -154.064885579980
|
||
|
|
Variance = 0.355181471323570
|
||
|
|
PT norm = 0.119591309295981
|
||
|
|
PT2 = -6.929623806055281E-002
|
||
|
|
rPT2 = -6.831913227914345E-002
|
||
|
|
E+PT2 = -154.134181818041 +/- 1.150973742768230E-004
|
||
|
|
E+rPT2 = -154.133204712259 +/- 1.134744534231303E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 1.475732917790598E-010
|
||
|
|
E = -154.049114075515
|
||
|
|
Variance = 0.343297751736444
|
||
|
|
PT norm = 0.117198698984023
|
||
|
|
PT2 = -6.673540385937944E-002
|
||
|
|
rPT2 = -6.583117741503719E-002
|
||
|
|
E+PT2 = -154.115849479375 +/- 1.031886204549473E-004
|
||
|
|
E+rPT2 = -154.114945252930 +/- 1.017904738344943E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.678904039709209E-002 1.54530910312454
|
||
|
|
Delta E = 7.256054486185803E-002 1.97447376674544
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.780358577696325E-002 1.57291629986682
|
||
|
|
Delta E = 7.613592444290256E-002 2.07176483866848
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.777198275831097E-002 1.57205633759121
|
||
|
|
Delta E = 7.603144208718504E-002 2.06892172784503
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.169557499627
|
||
|
|
Vee = 149.410406746417
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.187656525789
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.956222888071
|
||
|
|
Vee = 149.288029129663
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.153488571383
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.745815289838
|
||
|
|
Vee = 149.185524446943
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.061357160335
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0766 -154.20066813
|
||
|
|
-0.0806 -154.20428280
|
||
|
|
-0.1113 -154.20330329
|
||
|
|
-0.1153 -154.20736099
|
||
|
|
-0.1670 -154.20787194
|
||
|
|
-0.2716 -154.20072898
|
||
|
|
-0.3653 -154.19886979
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0743 -154.14124478 0.05942336 1.61699249
|
||
|
|
-0.0783 -154.14137818 0.06290462 1.71172256
|
||
|
|
-0.0936 -154.19849789 0.00480540 0.13076165
|
||
|
|
-0.1465 -154.13156659 0.07579440 2.06247147
|
||
|
|
-0.2010 -154.14332716 0.06454477 1.75635337
|
||
|
|
-0.2541 -154.14317239 0.05755659 1.56619516
|
||
|
|
-0.3545 -154.14038917 0.05848062 1.59133926
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0744 -154.12184667 0.07882146 2.14484213
|
||
|
|
-0.0877 -154.12108203 0.08320077 2.26400914
|
||
|
|
-0.1220 -154.09616272 0.10714057 2.91544452
|
||
|
|
-0.1547 -154.11751498 0.08984601 2.44483551
|
||
|
|
-0.2320 -154.11013254 0.09773939 2.65962542
|
||
|
|
-0.3312 -154.11357403 0.08715495 2.37160793
|
||
|
|
-0.4564 -154.11659608 0.08227370 2.23878242
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 384597
|
||
|
|
* Number of unique alpha determinants 384597
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.083275 GB ] [ VIRT MEM : 12.462914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3376.463265 s ] [ CPU TIME: 232888.836391 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5032436
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 7.810317270457745
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1073398828 0.005622 0.793E-02 -154.0201630466 0.005511 0.482E-01 -154.0057203950 0.020488 0.190E-01
|
||
|
|
2 -154.1295939323 0.000372 0.817E-03 -154.0641371773 0.000937 0.291E-02 -154.0520547460 0.001479 0.132E-02
|
||
|
|
3 -154.1308092837 0.000073 0.147E-03 -154.0702696549 0.000093 0.636E-03 -154.0548287291 0.000216 0.340E-03
|
||
|
|
4 -154.1310181880 0.000019 0.286E-04 -154.0718018641 0.000015 0.248E-03 -154.0551952570 0.000049 0.563E-04
|
||
|
|
5 -154.1310665927 0.000005 0.428E-05 -154.0721120498 0.000003 0.340E-04 -154.0552644873 0.000010 0.721E-05
|
||
|
|
6 -154.1310766442 0.000001 0.831E-06 -154.0721777955 0.000001 0.645E-05 -154.0552773901 0.000003 0.117E-05
|
||
|
|
7 -154.1310787019 0.000000 0.166E-06 -154.0721934279 0.000000 0.130E-05 -154.0552799727 0.000001 0.238E-06
|
||
|
|
8 -154.1310791240 0.000000 0.360E-07 -154.0721963764 0.000000 0.227E-06 -154.0552804851 0.000000 0.683E-07
|
||
|
|
9 -154.1310792181 0.000000 0.773E-08 -154.0721968986 0.000000 0.374E-07 -154.0552806030 0.000000 0.157E-07
|
||
|
|
10 -154.1310792380 0.000000 0.157E-08 -154.0721969981 0.000000 0.838E-08 -154.0552806322 0.000000 0.139E-07
|
||
|
|
11 -154.1310792418 0.000000 0.299E-09 -154.0721970173 0.000000 0.175E-08 -154.0552806403 0.000000 0.255E-08
|
||
|
|
12 -154.1310792426 0.000000 0.554E-10 -154.0721970214 0.000000 0.390E-09 -154.0552806436 0.000000 0.324E-09
|
||
|
|
13 -154.1310792427 0.000000 0.123E-10 -154.0721970223 0.000000 0.820E-10 -154.0552806443 0.000000 0.538E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.512646 GB ] [ VIRT MEM : 18.107418 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4901.494150 s ] [ CPU TIME: 336359.142116 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.963615 GB ] [ VIRT MEM : 12.332012 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4902.068613 s ] [ CPU TIME: 336366.197511 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1310792426908
|
||
|
|
* S^2 of state 1 0.1040900037041326E-09
|
||
|
|
* Energy of state 2 -154.0721970223129
|
||
|
|
* S^2 of state 2 0.8660763328594186E-10
|
||
|
|
* Energy of state 3 -154.0552806443265
|
||
|
|
* S^2 of state 3 0.2540364158310067E-09
|
||
|
|
* Saved determinants 5032436
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.095088 0.8171309 1.117531
|
||
|
|
# Total weight 1.095088 0.8533579 1.121720
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.983829 GB ] [ VIRT MEM : 12.356007 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5001.747228 s ] [ CPU TIME: 337460.605176 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4921289
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.983829 GB ] [ VIRT MEM : 12.356007 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5001.758641 s ] [ CPU TIME: 337461.425435 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4921289
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1310792426908
|
||
|
|
* PT2 Energy denominator -154.0721970223129
|
||
|
|
* PT2 Energy denominator -154.0552806443265
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.677040 GB ] [ VIRT MEM : 15.061054 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5007.008792 s ] [ CPU TIME: 337639.458906 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4455722
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.677040 GB ] [ VIRT MEM : 15.061054 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5007.018600 s ] [ CPU TIME: 337639.468636 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4455722
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4733787
|
||
|
|
* Number of fragmented tasks 7195
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 11.45383537910879
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1931331945 0.444E-03 0.3300152228 0.0122926796 308.1847
|
||
|
|
4 -154.1925598246 0.721E-03 0.3255731794 0.0122211832 354.6751
|
||
|
|
5 -154.1933233462 0.963E-03 0.3306399421 0.0123418836 432.8620
|
||
|
|
6 -154.1934694240 0.782E-03 0.3312180424 0.0123818008 486.8525
|
||
|
|
8 -154.1932753144 0.602E-03 0.3311224732 0.0123138567 520.4335
|
||
|
|
9 -154.1934091892 0.549E-03 0.3317300900 0.0123435100 525.2239
|
||
|
|
10 -154.1935716712 0.514E-03 0.3324679082 0.0123797662 558.5639
|
||
|
|
11 -154.1937319713 0.463E-03 0.3334877696 0.0124013308 576.5940
|
||
|
|
12 -154.1933738462 0.531E-03 0.3315194367 0.0123341949 641.2399
|
||
|
|
14 -154.1934401971 0.482E-03 0.3317579723 0.0123508811 662.5819
|
||
|
|
18 -154.1938208091 0.458E-03 0.3333363820 0.0124417523 677.4293
|
||
|
|
19 -154.1935296727 0.524E-03 0.3316011220 0.0123930478 708.1460
|
||
|
|
20 -154.1934149381 0.486E-03 0.3308610030 0.0123751096 731.5999
|
||
|
|
22 -154.1934983378 0.451E-03 0.3312324163 0.0123922132 768.4669
|
||
|
|
24 -154.1934064832 0.413E-03 0.3309018696 0.0123690155 777.9819
|
||
|
|
27 -154.1934421561 0.369E-03 0.3307529044 0.0123853856 802.8474
|
||
|
|
28 -154.1934838128 0.358E-03 0.3311357132 0.0123882748 836.3225
|
||
|
|
29 -154.1934884224 0.345E-03 0.3311510616 0.0123892018 899.7476
|
||
|
|
34 -154.1933307166 0.303E-03 0.3302181217 0.0123629272 968.4708
|
||
|
|
39 -154.1932143454 0.287E-03 0.3295995686 0.0123388512 979.4889
|
||
|
|
41 -154.1931880075 0.282E-03 0.3294004687 0.0123359148 982.6959
|
||
|
|
42 -154.1931494109 0.278E-03 0.3291135702 0.0123311729 1005.0300
|
||
|
|
43 -154.1931710849 0.272E-03 0.3293759607 0.0123305102 1036.3190
|
||
|
|
50 -154.1931136183 0.266E-03 0.3291219839 0.0123183753 1053.1109
|
||
|
|
51 -154.1930687957 0.265E-03 0.3288547092 0.0123102387 1060.4328
|
||
|
|
52 -154.1930681023 0.261E-03 0.3288992192 0.0123085621 1111.3369
|
||
|
|
60 -154.1931109804 0.242E-03 0.3290683859 0.0123186898 1146.4699
|
||
|
|
61 -154.1930632505 0.243E-03 0.3287675444 0.0123104978 1163.9369
|
||
|
|
81 -154.1930398674 0.196E-03 0.3285462696 0.0123083204 1165.5170
|
||
|
|
84 -154.1929917773 0.195E-03 0.3282834300 0.0122990612 1180.7964
|
||
|
|
87 -154.1930038398 0.186E-03 0.3283017602 0.0123023141 1185.7530
|
||
|
|
89 -154.1930190977 0.185E-03 0.3283957443 0.0123045119 1196.3349
|
||
|
|
91 -154.1930100339 0.182E-03 0.3283395432 0.0123029431 1198.4732
|
||
|
|
93 -154.1929651851 0.182E-03 0.3280905189 0.0122944252 1220.8569
|
||
|
|
97 -154.1929620937 0.177E-03 0.3280520807 0.0122944556 1223.2158
|
||
|
|
98 -154.1929756883 0.176E-03 0.3281264101 0.0122973432 1227.5911
|
||
|
|
103 -154.1929320299 0.175E-03 0.3278150642 0.0122913485 1239.5533
|
||
|
|
105 -154.1929335003 0.174E-03 0.3277962232 0.0122925115 1248.3185
|
||
|
|
107 -154.1929385968 0.171E-03 0.3277546473 0.0122953467 1267.7625
|
||
|
|
114 -154.1929245203 0.163E-03 0.3276347637 0.0122942853 1274.2457
|
||
|
|
117 -154.1929013905 0.160E-03 0.3274892024 0.0122905624 1285.0350
|
||
|
|
118 -154.1928919122 0.158E-03 0.3273985495 0.0122900313 1294.3802
|
||
|
|
120 -154.1929315609 0.156E-03 0.3276341858 0.0122969771 1298.7197
|
||
|
|
123 -154.1929162614 0.153E-03 0.3275764287 0.0122935418 1311.5748
|
||
|
|
124 -154.1928951111 0.154E-03 0.3274465837 0.0122900227 1323.7572
|
||
|
|
125 -154.1928708232 0.154E-03 0.3273139744 0.0122854406 1325.3036
|
||
|
|
126 -154.1928621889 0.153E-03 0.3272689151 0.0122836735 1332.6282
|
||
|
|
128 -154.1928849652 0.152E-03 0.3274512932 0.0122859812 1347.2148
|
||
|
|
134 -154.1928864358 0.147E-03 0.3273408806 0.0122893656 1349.7344
|
||
|
|
138 -154.1928952809 0.141E-03 0.3273387437 0.0122928482 1362.9139
|
||
|
|
139 -154.1928748607 0.141E-03 0.3272211272 0.0122891898 1381.6508
|
||
|
|
147 -154.1928626356 0.132E-03 0.3272144191 0.0122850052 1390.0418
|
||
|
|
149 -154.1928471622 0.131E-03 0.3270752600 0.0122844602 1408.4392
|
||
|
|
154 -154.1928439503 0.128E-03 0.3270795691 0.0122830353 1420.6833
|
||
|
|
155 -154.1928568124 0.128E-03 0.3271388435 0.0122856995 1423.8282
|
||
|
|
156 -154.1928594066 0.125E-03 0.3271936102 0.0122847063 1425.8477
|
||
|
|
157 -154.1928637189 0.124E-03 0.3272237664 0.0122852190 1433.0531
|
||
|
|
162 -154.1928600556 0.116E-03 0.3271748132 0.0122851978 1434.5430
|
||
|
|
163 -154.1928635149 0.116E-03 0.3271947378 0.0122859596 1453.6794
|
||
|
|
167 -154.1928803166 0.113E-03 0.3272980763 0.0122887529 1458.9968
|
||
|
|
168 -154.1928776449 0.113E-03 0.3272697306 0.0122886153 1460.5234
|
||
|
|
169 -154.1928666839 0.113E-03 0.3271968245 0.0122868810 1473.6990
|
||
|
|
174 -154.1928975009 0.111E-03 0.3273425137 0.0122934860 1502.4705
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.168392 GB ] [ VIRT MEM : 16.217880 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6530.470306 s ] [ CPU TIME: 444508.953754 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4437385
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.168392 GB ] [ VIRT MEM : 16.217880 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6530.479689 s ] [ CPU TIME: 444508.963063 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4437385
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4744452
|
||
|
|
* Number of fragmented tasks 8279
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 11.45251903291792
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1330548235 0.119E-02 0.3212376733 0.0121612009 349.0827
|
||
|
|
4 -154.1337185266 0.113E-02 0.3241510320 0.0123045193 412.3930
|
||
|
|
5 -154.1342298761 0.103E-02 0.3279992877 0.0123598498 418.4951
|
||
|
|
6 -154.1343322352 0.848E-03 0.3279920553 0.0123963929 459.2181
|
||
|
|
7 -154.1342576573 0.711E-03 0.3275100937 0.0123898699 493.8562
|
||
|
|
8 -154.1342795289 0.612E-03 0.3270623659 0.0124169312 549.4738
|
||
|
|
9 -154.1344485592 0.558E-03 0.3274163345 0.0124704628 563.7447
|
||
|
|
12 -154.1349093303 0.556E-03 0.3295804633 0.0125678226 603.9761
|
||
|
|
13 -154.1347522623 0.504E-03 0.3288919059 0.0125328251 659.1071
|
||
|
|
15 -154.1348583463 0.471E-03 0.3296603006 0.0125470393 670.2789
|
||
|
|
19 -154.1350356220 0.435E-03 0.3306560735 0.0125792225 735.5572
|
||
|
|
20 -154.1351130221 0.419E-03 0.3310792207 0.0125948333 778.4452
|
||
|
|
22 -154.1350633130 0.395E-03 0.3307381545 0.0125863211 784.7507
|
||
|
|
23 -154.1348215742 0.435E-03 0.3295553393 0.0125358816 804.5963
|
||
|
|
24 -154.1348399806 0.417E-03 0.3296996972 0.0125397460 836.8371
|
||
|
|
29 -154.1347928643 0.366E-03 0.3289146866 0.0125499259 995.2732
|
||
|
|
41 -154.1348956377 0.307E-03 0.3295999308 0.0125622556 1064.9791
|
||
|
|
43 -154.1349161794 0.294E-03 0.3298104657 0.0125626533 1080.4790
|
||
|
|
49 -154.1350313810 0.276E-03 0.3306327810 0.0125774242 1086.3353
|
||
|
|
50 -154.1350063636 0.271E-03 0.3304542664 0.0125743194 1121.1737
|
||
|
|
55 -154.1349634296 0.262E-03 0.3303138932 0.0125633685 1131.8011
|
||
|
|
56 -154.1348878703 0.269E-03 0.3299319603 0.0125478885 1158.4684
|
||
|
|
62 -154.1349455629 0.256E-03 0.3301854667 0.0125624329 1188.0040
|
||
|
|
68 -154.1349479247 0.239E-03 0.3302086222 0.0125624694 1277.0531
|
||
|
|
92 -154.1349449454 0.198E-03 0.3303229956 0.0125570697 1278.8356
|
||
|
|
95 -154.1349345160 0.195E-03 0.3302191435 0.0125568641 1292.6242
|
||
|
|
97 -154.1348933548 0.193E-03 0.3300213192 0.0125483448 1296.6151
|
||
|
|
101 -154.1349445916 0.187E-03 0.3302895914 0.0125584016 1301.2512
|
||
|
|
103 -154.1349189298 0.186E-03 0.3301986427 0.0125517363 1304.3990
|
||
|
|
104 -154.1348880264 0.187E-03 0.3300578274 0.0125451864 1313.5535
|
||
|
|
105 -154.1348293761 0.185E-03 0.3297060524 0.0125348365 1319.0720
|
||
|
|
106 -154.1347919696 0.187E-03 0.3294956328 0.0125279134 1320.8364
|
||
|
|
107 -154.1347741255 0.187E-03 0.3293833743 0.0125249999 1331.6217
|
||
|
|
111 -154.1347690356 0.183E-03 0.3293624332 0.0125238811 1347.9534
|
||
|
|
114 -154.1347824143 0.179E-03 0.3294588330 0.0125257450 1359.5597
|
||
|
|
118 -154.1347838462 0.174E-03 0.3293954420 0.0125279602 1380.1557
|
||
|
|
124 -154.1347851933 0.176E-03 0.3294231062 0.0125273944 1406.4780
|
||
|
|
131 -154.1347351231 0.177E-03 0.3291642837 0.0125170679 1410.7985
|
||
|
|
134 -154.1347403552 0.173E-03 0.3291535666 0.0125192007 1413.5653
|
||
|
|
135 -154.1347638121 0.177E-03 0.3291825409 0.0125271949 1416.4437
|
||
|
|
136 -154.1347637600 0.175E-03 0.3292049702 0.0125264750 1436.4289
|
||
|
|
138 -154.1347795674 0.174E-03 0.3293155484 0.0125289438 1451.0701
|
||
|
|
146 -154.1347817512 0.170E-03 0.3293267321 0.0125295045 1483.2311
|
||
|
|
154 -154.1347609345 0.163E-03 0.3292111372 0.0125261693 1504.9691
|
||
|
|
155 -154.1347571673 0.162E-03 0.3291826651 0.0125256080 1507.6167
|
||
|
|
160 -154.1346992111 0.158E-03 0.3288826928 0.0125140593 1509.3337
|
||
|
|
163 -154.1346881153 0.156E-03 0.3288570782 0.0125108628 1536.1210
|
||
|
|
168 -154.1347295003 0.154E-03 0.3291071063 0.0125180487 1562.9381
|
||
|
|
171 -154.1347341027 0.148E-03 0.3291484141 0.0125184145 1573.6362
|
||
|
|
176 -154.1347108681 0.144E-03 0.3290378872 0.0125135274 1585.1777
|
||
|
|
184 -154.1347632045 0.140E-03 0.3293270486 0.0125233971 1592.2043
|
||
|
|
186 -154.1347608479 0.138E-03 0.3292990140 0.0125234591 1609.5676
|
||
|
|
194 -154.1347624739 0.136E-03 0.3293535377 0.0125224185 1632.7150
|
||
|
|
195 -154.1347645368 0.136E-03 0.3293529460 0.0125231242 1635.0595
|
||
|
|
201 -154.1347576996 0.133E-03 0.3293018461 0.0125224946 1640.0468
|
||
|
|
203 -154.1347695570 0.132E-03 0.3293366347 0.0125255191 1645.3599
|
||
|
|
207 -154.1347338372 0.131E-03 0.3291480287 0.0125185942 1652.3425
|
||
|
|
210 -154.1347376374 0.128E-03 0.3291683375 0.0125193132 1655.7542
|
||
|
|
214 -154.1347269362 0.126E-03 0.3291223815 0.0125168889 1656.7821
|
||
|
|
217 -154.1347359638 0.125E-03 0.3291352402 0.0125197027 1662.3181
|
||
|
|
218 -154.1347430529 0.124E-03 0.3291840909 0.0125207271 1680.8933
|
||
|
|
224 -154.1347369864 0.121E-03 0.3291939414 0.0125183702 1688.2878
|
||
|
|
228 -154.1347705243 0.121E-03 0.3293463536 0.0125256082 1699.3407
|
||
|
|
231 -154.1347674133 0.120E-03 0.3293370818 0.0125247235 1701.2139
|
||
|
|
234 -154.1347629895 0.118E-03 0.3293409793 0.0125230175 1722.9605
|
||
|
|
242 -154.1347719584 0.117E-03 0.3293461758 0.0125260099 1748.3746
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.258286 GB ] [ VIRT MEM : 16.068565 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8299.297475 s ] [ CPU TIME: 568669.185893 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4712213
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.258286 GB ] [ VIRT MEM : 16.068565 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8299.307436 s ] [ CPU TIME: 568669.195777 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4712213
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4964711
|
||
|
|
* Number of fragmented tasks 6606
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 11.47224793028087
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1147749342 0.728E-03 0.3127934788 0.0119538399 392.3126
|
||
|
|
4 -154.1154344792 0.844E-03 0.3148973159 0.0121300777 471.3904
|
||
|
|
5 -154.1163216531 0.114E-02 0.3210645689 0.0122542523 502.6877
|
||
|
|
6 -154.1167644951 0.103E-02 0.3232831841 0.0123423219 573.0653
|
||
|
|
8 -154.1168835985 0.861E-03 0.3249843531 0.0123292711 601.6768
|
||
|
|
9 -154.1168623957 0.753E-03 0.3249966671 0.0123211937 663.6953
|
||
|
|
11 -154.1167549053 0.712E-03 0.3242294317 0.0123044021 667.4964
|
||
|
|
12 -154.1167843635 0.648E-03 0.3244830692 0.0123063237 716.8360
|
||
|
|
14 -154.1164413338 0.605E-03 0.3223445389 0.0122503161 746.6228
|
||
|
|
17 -154.1167687952 0.566E-03 0.3239314141 0.0123124365 776.7980
|
||
|
|
19 -154.1167220234 0.508E-03 0.3235581137 0.0123074812 797.6591
|
||
|
|
20 -154.1167340071 0.478E-03 0.3237566893 0.0123051537 839.5746
|
||
|
|
21 -154.1167430511 0.455E-03 0.3240405123 0.0123001241 869.8857
|
||
|
|
23 -154.1166762012 0.412E-03 0.3235781274 0.0122920189 871.9634
|
||
|
|
27 -154.1164389134 0.413E-03 0.3221181976 0.0122534815 967.9149
|
||
|
|
30 -154.1164550125 0.374E-03 0.3220290597 0.0122647812 999.1842
|
||
|
|
32 -154.1163881802 0.342E-03 0.3215589718 0.0122558877 1016.6377
|
||
|
|
34 -154.1162169058 0.364E-03 0.3206065736 0.0122253700 1111.0356
|
||
|
|
42 -154.1160078758 0.319E-03 0.3194352929 0.0121847013 1113.7740
|
||
|
|
43 -154.1161169783 0.331E-03 0.3199814168 0.0122071350 1124.2579
|
||
|
|
44 -154.1161040074 0.324E-03 0.3199199064 0.0122043563 1133.8207
|
||
|
|
45 -154.1160542090 0.320E-03 0.3196305621 0.0121950544 1167.7457
|
||
|
|
47 -154.1160401828 0.317E-03 0.3194498026 0.0121965397 1208.7116
|
||
|
|
48 -154.1160083024 0.312E-03 0.3192788208 0.0121906951 1213.0620
|
||
|
|
58 -154.1160995444 0.267E-03 0.3199970452 0.0121995062 1236.2659
|
||
|
|
71 -154.1162623409 0.253E-03 0.3209377755 0.0122278292 1248.2022
|
||
|
|
74 -154.1163422329 0.241E-03 0.3215279607 0.0122380931 1268.2787
|
||
|
|
76 -154.1163282076 0.235E-03 0.3214494436 0.0122354443 1279.8510
|
||
|
|
78 -154.1163549489 0.234E-03 0.3215346377 0.0122421838 1307.7947
|
||
|
|
82 -154.1164098062 0.226E-03 0.3218375740 0.0122521494 1330.3806
|
||
|
|
87 -154.1164384089 0.217E-03 0.3219707585 0.0122583460 1358.8159
|
||
|
|
96 -154.1163846248 0.201E-03 0.3217186318 0.0122472853 1367.8320
|
||
|
|
98 -154.1163978645 0.202E-03 0.3217524359 0.0122508947 1374.2049
|
||
|
|
100 -154.1164022300 0.198E-03 0.3217390882 0.0122527992 1377.7624
|
||
|
|
103 -154.1164330973 0.192E-03 0.3219225555 0.0122579861 1393.6696
|
||
|
|
105 -154.1163864444 0.192E-03 0.3216192849 0.0122505174 1426.9837
|
||
|
|
112 -154.1163290852 0.189E-03 0.3212991103 0.0122398040 1428.1756
|
||
|
|
117 -154.1162774276 0.186E-03 0.3210123083 0.0122301327 1444.3130
|
||
|
|
120 -154.1162567752 0.183E-03 0.3209173972 0.0122256186 1452.0297
|
||
|
|
123 -154.1162837648 0.180E-03 0.3210637386 0.0122309453 1454.5526
|
||
|
|
124 -154.1162677683 0.179E-03 0.3209709356 0.0122280752 1478.2601
|
||
|
|
128 -154.1162711744 0.173E-03 0.3209349730 0.0122304908 1487.5625
|
||
|
|
129 -154.1162934131 0.173E-03 0.3210475453 0.0122348086 1502.1898
|
||
|
|
131 -154.1162839170 0.172E-03 0.3209692893 0.0122338957 1504.6211
|
||
|
|
135 -154.1162047566 0.169E-03 0.3205283617 0.0122191174 1528.2085
|
||
|
|
142 -154.1161797020 0.160E-03 0.3204500966 0.0122130179 1530.6615
|
||
|
|
143 -154.1161611042 0.160E-03 0.3203502586 0.0122094234 1536.0167
|
||
|
|
146 -154.1161431810 0.158E-03 0.3202765660 0.0122052777 1549.9865
|
||
|
|
148 -154.1161295470 0.156E-03 0.3201947570 0.0122030670 1560.8299
|
||
|
|
149 -154.1161445523 0.154E-03 0.3203083147 0.0122045589 1571.1767
|
||
|
|
152 -154.1161772003 0.152E-03 0.3204784018 0.0122109513 1574.1903
|
||
|
|
153 -154.1161717632 0.152E-03 0.3204390428 0.0122102000 1575.4628
|
||
|
|
154 -154.1161932730 0.152E-03 0.3205604520 0.0122141545 1594.0146
|
||
|
|
156 -154.1162187320 0.151E-03 0.3206754393 0.0122194521 1607.3500
|
||
|
|
161 -154.1162296741 0.147E-03 0.3207268595 0.0122218093 1622.2118
|
||
|
|
168 -154.1162103119 0.142E-03 0.3206422218 0.0122178871 1633.2706
|
||
|
|
169 -154.1162433638 0.145E-03 0.3208038023 0.0122247356 1637.6334
|
||
|
|
170 -154.1162487030 0.144E-03 0.3208012855 0.0122268390 1648.5798
|
||
|
|
172 -154.1162447299 0.141E-03 0.3208120654 0.0122253004 1655.1539
|
||
|
|
176 -154.1162554553 0.139E-03 0.3208395013 0.0122282709 1660.0376
|
||
|
|
177 -154.1162651644 0.138E-03 0.3208765280 0.0122306060 1687.1025
|
||
|
|
186 -154.1162522178 0.135E-03 0.3207812032 0.0122292166 1689.8316
|
||
|
|
190 -154.1162566157 0.136E-03 0.3208472658 0.0122292758 1701.2209
|
||
|
|
192 -154.1162358156 0.135E-03 0.3207301311 0.0122254167 1702.2747
|
||
|
|
194 -154.1162322930 0.134E-03 0.3207122101 0.0122247204 1727.4346
|
||
|
|
197 -154.1162150654 0.133E-03 0.3206255101 0.0122212243 1738.6018
|
||
|
|
201 -154.1161978397 0.129E-03 0.3205271775 0.0122181264 1745.6886
|
||
|
|
207 -154.1162111714 0.127E-03 0.3205891581 0.0122210887 1753.2704
|
||
|
|
209 -154.1161941669 0.126E-03 0.3205017039 0.0122177221 1757.9514
|
||
|
|
213 -154.1161868570 0.125E-03 0.3204654206 0.0122161839 1776.5297
|
||
|
|
221 -154.1161883599 0.120E-03 0.3204313637 0.0122177624 1787.0048
|
||
|
|
222 -154.1161748708 0.120E-03 0.3203617362 0.0122151776 1802.2961
|
||
|
|
228 -154.1161624841 0.118E-03 0.3202780852 0.0122133418 1803.6709
|
||
|
|
231 -154.1161978722 0.121E-03 0.3204616941 0.0122203733 1807.7404
|
||
|
|
242 -154.1161936766 0.117E-03 0.3204075539 0.0122204538 1812.0020
|
||
|
|
245 -154.1162224986 0.117E-03 0.3205477266 0.0122263696 1816.2457
|
||
|
|
248 -154.1162194343 0.115E-03 0.3205386013 0.0122256707 1843.7949
|
||
|
|
258 -154.1161824897 0.112E-03 0.3202738072 0.0122205778 1848.2576
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 8716434
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.095088 0.8171309 1.117531
|
||
|
|
# Total weight 1.095088 0.8533579 1.121720
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.969658 GB ] [ VIRT MEM : 14.921577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10172.519485 s ] [ CPU TIME: 699658.285876 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4921289
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.969658 GB ] [ VIRT MEM : 14.921577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10172.530348 s ] [ CPU TIME: 699658.296666 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4921289
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.188271 1.041001 0.8084128
|
||
|
|
# Total weight 1.188271 1.087154 0.8114433
|
||
|
|
* Correlation ratio 0.8969565494829184
|
||
|
|
|
||
|
|
Summary at N_det = 5032436
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.13107924 -154.07219702 -154.05528064
|
||
|
|
# Excit. (au) 0.00000000 0.05888222 0.07579860
|
||
|
|
# Excit. (eV) 0.00000000 1.60226745 2.06258572
|
||
|
|
# PT2 -0.06183217 0.00010587 -0.06258128 0.00011618 -0.06089661 0.00011128
|
||
|
|
# rPT2 -0.06108116 0.00010458 -0.06180708 0.00011475 -0.06016148 0.00010993
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19291141 0.00010587 -154.13477830 0.00011618 -154.11617726 0.00011128
|
||
|
|
# E+rPT2 -154.19216040 0.00010458 -154.13400410 0.00011475 -154.11544212 0.00010993
|
||
|
|
# Excit. (au) 0.00000000 0.00014972 0.05813311 0.00015718 0.07673415 0.00015359
|
||
|
|
# Excit. (eV) 0.00000000 0.00407407 1.58188315 0.00427716 2.08804344 0.00417947
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5032436
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 215674
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.040900037041326E-010
|
||
|
|
E = -154.131079242691
|
||
|
|
Variance = 0.327434905069298
|
||
|
|
PT norm = 0.110883996264784
|
||
|
|
PT2 = -6.183216635892280E-002
|
||
|
|
rPT2 = -6.108115760670983E-002
|
||
|
|
E+PT2 = -154.192911409050 +/- 1.058675603189333E-004
|
||
|
|
E+rPT2 = -154.192160400298 +/- 1.045817010476694E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 8.660763328594186E-011
|
||
|
|
E = -154.072197022313
|
||
|
|
Variance = 0.329416827350111
|
||
|
|
PT norm = 0.111919604827609
|
||
|
|
PT2 = -6.258127528693282E-002
|
||
|
|
rPT2 = -6.180707993074815E-002
|
||
|
|
E+PT2 = -154.134778297600 +/- 1.161826863242033E-004
|
||
|
|
E+rPT2 = -154.134004102244 +/- 1.147453858567895E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 2.540364158310067E-010
|
||
|
|
E = -154.055280644327
|
||
|
|
Variance = 0.320254731199383
|
||
|
|
PT norm = 0.110541090618467
|
||
|
|
PT2 = -6.089661286150735E-002
|
||
|
|
rPT2 = -6.016147972412433E-002
|
||
|
|
E+PT2 = -154.116177257188 +/- 1.112779635632687E-004
|
||
|
|
E+rPT2 = -154.115442124051 +/- 1.099346356730641E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.888222037791024E-002 1.60226745382422
|
||
|
|
Delta E = 7.579859836434366E-002 2.06258572494735
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.813311144990023E-002 1.58188315365660
|
||
|
|
Delta E = 7.673415186175911E-002 2.08804344224469
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.815629805385925E-002 1.58251409353369
|
||
|
|
Delta E = 7.671827624693606E-002 2.08761144459281
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.190060104996
|
||
|
|
Vee = 149.399296739580
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.209864515680
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.952227202524
|
||
|
|
Vee = 149.265247539072
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.164963034094
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.732685603107
|
||
|
|
Vee = 149.159283864273
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.068301487462
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0693 -154.20095529
|
||
|
|
-0.0766 -154.20083340
|
||
|
|
-0.0806 -154.20248085
|
||
|
|
-0.1113 -154.20293749
|
||
|
|
-0.1153 -154.20625092
|
||
|
|
-0.1670 -154.20715437
|
||
|
|
-0.2716 -154.20117704
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0683 -154.14159126 0.05936403 1.61537830
|
||
|
|
-0.0743 -154.14143765 0.05939575 1.61624126
|
||
|
|
-0.0783 -154.14145247 0.06102838 1.66066744
|
||
|
|
-0.0936 -154.18159533 0.02134217 0.58075013
|
||
|
|
-0.1465 -154.13459717 0.07165375 1.94979866
|
||
|
|
-0.2010 -154.14400906 0.06314531 1.71827194
|
||
|
|
-0.2541 -154.14373701 0.05744003 1.56302330
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0658 -154.12071445 0.08024084 2.18346539
|
||
|
|
-0.0744 -154.12139248 0.07944093 2.16169857
|
||
|
|
-0.0877 -154.12108444 0.08139641 2.21490989
|
||
|
|
-0.1220 -154.10058580 0.10235169 2.78513242
|
||
|
|
-0.1547 -154.11706597 0.08918495 2.42684706
|
||
|
|
-0.2320 -154.11089773 0.09625663 2.61927746
|
||
|
|
-0.3312 -154.11368695 0.08749009 2.38072762
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 800401
|
||
|
|
* Number of unique alpha determinants 800401
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.218018 GB ] [ VIRT MEM : 18.421272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10856.477239 s ] [ CPU TIME: 747197.692678 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 13383963
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 20.11448987573385
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1089899289 0.013349 0.116E-01 -154.0251538579 0.016606 0.134E-01 -153.9717804489 0.101957 0.103E+00
|
||
|
|
2 -154.1370059432 0.001185 0.126E-02 -154.0634353502 0.010580 0.107E-01 -154.0588730462 0.001302 0.839E-03
|
||
|
|
3 -154.1390029079 0.000318 0.227E-03 -154.0771804040 0.001163 0.937E-03 -154.0609710525 0.000227 0.124E-03
|
||
|
|
4 -154.1393358089 0.000099 0.477E-04 -154.0792278994 0.000231 0.358E-03 -154.0612105401 0.000053 0.282E-04
|
||
|
|
5 -154.1394155774 0.000026 0.818E-05 -154.0797822965 0.000065 0.672E-04 -154.0612497789 0.000017 0.847E-05
|
||
|
|
6 -154.1394357796 0.000008 0.225E-05 -154.0799353336 0.000016 0.179E-04 -154.0612596141 0.000006 0.176E-05
|
||
|
|
7 -154.1394414644 0.000002 0.590E-06 -154.0799765767 0.000004 0.451E-05 -154.0612627091 0.000002 0.401E-06
|
||
|
|
8 -154.1394429745 0.000000 0.127E-06 -154.0799872429 0.000001 0.104E-05 -154.0612636064 0.000000 0.107E-06
|
||
|
|
9 -154.1394433191 0.000000 0.282E-07 -154.0799898943 0.000000 0.245E-06 -154.0612638560 0.000000 0.262E-07
|
||
|
|
10 -154.1394433902 0.000000 0.555E-08 -154.0799904944 0.000000 0.598E-07 -154.0612639160 0.000000 0.791E-08
|
||
|
|
11 -154.1394434041 0.000000 0.116E-08 -154.0799906192 0.000000 0.162E-07 -154.0612639286 0.000000 0.179E-08
|
||
|
|
12 -154.1394434069 0.000000 0.230E-09 -154.0799906493 0.000000 0.345E-08 -154.0612639316 0.000000 0.334E-09
|
||
|
|
13 -154.1394434075 0.000000 0.481E-10 -154.0799906565 0.000000 0.666E-09 -154.0612639323 0.000000 0.722E-10
|
||
|
|
14 -154.1394434076 0.000000 0.116E-10 -154.0799906582 0.000000 0.153E-09 -154.0612639325 0.000000 0.184E-10
|
||
|
|
1 -154.1394434076 0.000000 0.116E-10 -154.0799906582 0.000000 0.153E-09 -154.0612639325 0.000000 0.184E-10
|
||
|
|
2 -154.1394434076 0.000000 0.415E-11 -154.0799906585 0.000000 0.506E-10 -154.0612639325 0.000000 0.783E-11
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.564167 GB ] [ VIRT MEM : 33.734272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21708.701698 s ] [ CPU TIME: 1495635.573483 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.207550 GB ] [ VIRT MEM : 18.376835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21710.342283 s ] [ CPU TIME: 1495643.284189 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1394434076151
|
||
|
|
* S^2 of state 1 0.7709462494803070E-10
|
||
|
|
* Energy of state 2 -154.0799906584533
|
||
|
|
* S^2 of state 2 0.2998147528404427E-09
|
||
|
|
* Energy of state 3 -154.0612639324960
|
||
|
|
* S^2 of state 3 0.5963375209249199E-10
|
||
|
|
* Saved determinants 13383963
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.188271 1.041001 0.8084128
|
||
|
|
# Total weight 1.188271 1.084552 0.8116098
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.290138 GB ] [ VIRT MEM : 16.739319 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21979.504583 s ] [ CPU TIME: 1498477.721210 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13142680
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.290138 GB ] [ VIRT MEM : 16.739319 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21979.534379 s ] [ CPU TIME: 1498479.861805 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13142680
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1394434076151
|
||
|
|
* PT2 Energy denominator -154.0799906584533
|
||
|
|
* PT2 Energy denominator -154.0612639324960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.579189 GB ] [ VIRT MEM : 24.058193 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21994.124625 s ] [ CPU TIME: 1498921.948656 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12165033
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.579189 GB ] [ VIRT MEM : 24.058193 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21994.150915 s ] [ CPU TIME: 1498921.974829 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12165033
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 12447107
|
||
|
|
* Number of fragmented tasks 7438
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 15.24049820717424
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1947260228 0.240E-03 0.3015508780 0.0106425183 597.9794
|
||
|
|
4 -154.1945516014 0.313E-03 0.3002272147 0.0106153894 726.2126
|
||
|
|
5 -154.1949874852 0.602E-03 0.3033683993 0.0106746094 837.2978
|
||
|
|
6 -154.1948771081 0.495E-03 0.3017453210 0.0106839422 951.0616
|
||
|
|
7 -154.1953613866 0.660E-03 0.3043009891 0.0107752862 1020.2895
|
||
|
|
8 -154.1946715506 0.935E-03 0.3005254129 0.0106472481 1103.8312
|
||
|
|
9 -154.1944529074 0.848E-03 0.2993681278 0.0106062372 1185.0285
|
||
|
|
12 -154.1941883967 0.697E-03 0.2977006456 0.0105637007 1246.9758
|
||
|
|
13 -154.1943701346 0.666E-03 0.2984976814 0.0106059587 1269.6227
|
||
|
|
14 -154.1944064028 0.617E-03 0.2983134666 0.0106256109 1368.8926
|
||
|
|
15 -154.1944072470 0.542E-03 0.2984701719 0.0106210282 1401.7922
|
||
|
|
17 -154.1943474328 0.488E-03 0.2980180634 0.0106133995 1408.0035
|
||
|
|
18 -154.1944951405 0.473E-03 0.2988321688 0.0106408568 1465.1854
|
||
|
|
19 -154.1942396578 0.517E-03 0.2974140785 0.0105945477 1526.8505
|
||
|
|
20 -154.1942325639 0.490E-03 0.2975959891 0.0105859291 1625.4695
|
||
|
|
21 -154.1942217813 0.449E-03 0.2975413197 0.0105842153 1639.2348
|
||
|
|
24 -154.1941045472 0.445E-03 0.2970906178 0.0105566573 1666.6136
|
||
|
|
25 -154.1942040519 0.439E-03 0.2976941419 0.0105738756 1670.3568
|
||
|
|
26 -154.1942112194 0.405E-03 0.2976537995 0.0105773351 1691.1521
|
||
|
|
27 -154.1942259427 0.390E-03 0.2977385756 0.0105817746 1731.8700
|
||
|
|
28 -154.1941772922 0.378E-03 0.2974198864 0.0105754334 1807.6326
|
||
|
|
29 -154.1942328369 0.369E-03 0.2978204410 0.0105834374 1839.1162
|
||
|
|
30 -154.1942030743 0.358E-03 0.2976879611 0.0105765824 1948.2095
|
||
|
|
32 -154.1942284425 0.328E-03 0.2977851984 0.0105831643 1963.8798
|
||
|
|
33 -154.1941621961 0.325E-03 0.2974679968 0.0105701915 1975.2157
|
||
|
|
34 -154.1940405924 0.314E-03 0.2968380150 0.0105467752 2065.7246
|
||
|
|
35 -154.1939898069 0.309E-03 0.2965432942 0.0105379283 2101.4356
|
||
|
|
38 -154.1939834653 0.297E-03 0.2965488955 0.0105338860 2106.3165
|
||
|
|
41 -154.1938608103 0.287E-03 0.2957561884 0.0105144912 2166.4903
|
||
|
|
42 -154.1937704748 0.287E-03 0.2953907355 0.0104953469 2203.7438
|
||
|
|
43 -154.1937753938 0.280E-03 0.2953015320 0.0105001825 2242.9685
|
||
|
|
45 -154.1936836099 0.268E-03 0.2947289688 0.0104844982 2308.4831
|
||
|
|
48 -154.1937004066 0.265E-03 0.2947798813 0.0104897762 2313.5503
|
||
|
|
49 -154.1937177107 0.265E-03 0.2949380843 0.0104908247 2343.6276
|
||
|
|
50 -154.1937221428 0.260E-03 0.2950160038 0.0104898146 2381.8574
|
||
|
|
53 -154.1937034181 0.241E-03 0.2948821824 0.0104871178 2386.3174
|
||
|
|
54 -154.1937232802 0.238E-03 0.2949576785 0.0104921750 2394.5954
|
||
|
|
55 -154.1938035200 0.247E-03 0.2954220527 0.0105063655 2424.3059
|
||
|
|
56 -154.1937500497 0.248E-03 0.2951525652 0.0104956504 2428.0290
|
||
|
|
58 -154.1937514762 0.241E-03 0.2952319801 0.0104934716 2479.5088
|
||
|
|
62 -154.1938130949 0.250E-03 0.2956013311 0.0105034300 2548.0137
|
||
|
|
71 -154.1938564285 0.234E-03 0.2956642874 0.0105172729 2564.1666
|
||
|
|
74 -154.1938949897 0.226E-03 0.2959287537 0.0105225197 2572.0975
|
||
|
|
75 -154.1938817673 0.223E-03 0.2959147656 0.0105183542 2577.5579
|
||
|
|
76 -154.1938281285 0.227E-03 0.2955879035 0.0105090063 2579.2769
|
||
|
|
77 -154.1938673220 0.227E-03 0.2957941635 0.0105166499 2597.1918
|
||
|
|
78 -154.1938883355 0.225E-03 0.2959504034 0.0105195271 2621.7838
|
||
|
|
80 -154.1938049357 0.217E-03 0.2954653805 0.0105051366 2669.1191
|
||
|
|
84 -154.1938003957 0.208E-03 0.2955113741 0.0105028294 2691.8685
|
||
|
|
85 -154.1937922496 0.205E-03 0.2954797470 0.0105009923 2699.9805
|
||
|
|
87 -154.1938041612 0.206E-03 0.2955513237 0.0105031067 2713.1448
|
||
|
|
89 -154.1937940284 0.202E-03 0.2955362620 0.0105000123 2722.1085
|
||
|
|
92 -154.1937400127 0.191E-03 0.2952379010 0.0104901741 2768.2352
|
||
|
|
93 -154.1937439187 0.189E-03 0.2952220450 0.0104922452 2784.2855
|
||
|
|
100 -154.1937499315 0.177E-03 0.2952156752 0.0104947917 2821.9966
|
||
|
|
104 -154.1937448775 0.172E-03 0.2952048068 0.0104931753 2847.1055
|
||
|
|
107 -154.1937860364 0.170E-03 0.2954600155 0.0105000557 2864.7682
|
||
|
|
110 -154.1937700900 0.169E-03 0.2953942173 0.0104962375 2875.2213
|
||
|
|
111 -154.1937673641 0.168E-03 0.2954058037 0.0104948357 2903.3155
|
||
|
|
114 -154.1938021354 0.167E-03 0.2956075476 0.0105007437 2906.7045
|
||
|
|
115 -154.1938051691 0.166E-03 0.2956642214 0.0105001855 2938.4851
|
||
|
|
120 -154.1937861048 0.161E-03 0.2955451156 0.0104972372 2945.8415
|
||
|
|
122 -154.1937705005 0.156E-03 0.2954775387 0.0104939455 2951.8714
|
||
|
|
123 -154.1937957183 0.156E-03 0.2956089880 0.0104987842 2981.3056
|
||
|
|
124 -154.1937992450 0.155E-03 0.2956464348 0.0104991091 2988.9985
|
||
|
|
125 -154.1937971796 0.154E-03 0.2956364460 0.0104986091 3037.2826
|
||
|
|
128 -154.1938087191 0.152E-03 0.2957375042 0.0104998078 3043.3987
|
||
|
|
129 -154.1938027066 0.151E-03 0.2956939821 0.0104990400 3056.4316
|
||
|
|
133 -154.1937705438 0.151E-03 0.2955692408 0.0104914743 3077.6413
|
||
|
|
137 -154.1937824202 0.150E-03 0.2956979035 0.0104923460 3104.0023
|
||
|
|
138 -154.1937846890 0.149E-03 0.2957086761 0.0104927274 3122.8266
|
||
|
|
141 -154.1937768963 0.147E-03 0.2956646257 0.0104912353 3148.5116
|
||
|
|
144 -154.1938220188 0.144E-03 0.2958644026 0.0105014836 3150.5914
|
||
|
|
145 -154.1938169321 0.143E-03 0.2958369182 0.0105004661 3154.2230
|
||
|
|
146 -154.1938245203 0.142E-03 0.2958789221 0.0105018154 3175.1062
|
||
|
|
148 -154.1938201892 0.140E-03 0.2958706384 0.0105006211 3190.8689
|
||
|
|
149 -154.1938325799 0.140E-03 0.2959544655 0.0105025547 3203.9435
|
||
|
|
151 -154.1937946521 0.139E-03 0.2956512685 0.0104985944 3247.6740
|
||
|
|
155 -154.1938205423 0.137E-03 0.2958093534 0.0105030752 3259.1095
|
||
|
|
156 -154.1938157316 0.137E-03 0.2957482032 0.0105031706 3310.1972
|
||
|
|
160 -154.1938262656 0.133E-03 0.2957779967 0.0105063123 3312.5422
|
||
|
|
163 -154.1938418434 0.131E-03 0.2958615084 0.0105093052 3327.7455
|
||
|
|
168 -154.1938245123 0.129E-03 0.2957036116 0.0105078646 3353.1971
|
||
|
|
169 -154.1938162631 0.127E-03 0.2956880032 0.0105053935 3364.7814
|
||
|
|
170 -154.1938241496 0.126E-03 0.2957263426 0.0105069736 3397.5518
|
||
|
|
176 -154.1938143075 0.124E-03 0.2956906089 0.0105047379 3421.2773
|
||
|
|
181 -154.1938108763 0.121E-03 0.2956443669 0.0105046933 3453.3711
|
||
|
|
182 -154.1938173483 0.121E-03 0.2956839029 0.0105056911 3479.5631
|
||
|
|
188 -154.1938114363 0.118E-03 0.2956727799 0.0105039722 3489.2396
|
||
|
|
189 -154.1938147505 0.117E-03 0.2956861860 0.0105046806 3491.6346
|
||
|
|
192 -154.1938206389 0.115E-03 0.2957572697 0.0105046869 3510.3394
|
||
|
|
194 -154.1938131357 0.114E-03 0.2957254262 0.0105031535 3511.9977
|
||
|
|
196 -154.1937801005 0.114E-03 0.2955251281 0.0104971139 3527.5383
|
||
|
|
198 -154.1937744431 0.113E-03 0.2955142939 0.0104953944 3529.0559
|
||
|
|
199 -154.1937907788 0.114E-03 0.2956166695 0.0104980972 3548.3416
|
||
|
|
202 -154.1937949469 0.113E-03 0.2956232755 0.0104993808 3577.3749
|
||
|
|
207 -154.1938124692 0.113E-03 0.2957060555 0.0105031152 3583.8953
|
||
|
|
213 -154.1938006683 0.111E-03 0.2956441957 0.0105008065 3603.4248
|
||
|
|
216 -154.1938018359 0.111E-03 0.2956501624 0.0105010795 3632.3894
|
||
|
|
220 -154.1937824581 0.110E-03 0.2955512969 0.0104970875 3659.6395
|
||
|
|
224 -154.1937810764 0.108E-03 0.2955288208 0.0104973712 3667.3329
|
||
|
|
225 -154.1937827802 0.108E-03 0.2955309022 0.0104978346 3705.7000
|
||
|
|
231 -154.1937762704 0.107E-03 0.2955021694 0.0104962931 3706.7585
|
||
|
|
235 -154.1937701837 0.106E-03 0.2954501584 0.0104957018 3713.5319
|
||
|
|
236 -154.1937638450 0.106E-03 0.2954152244 0.0104945394 3725.5380
|
||
|
|
244 -154.1937450315 0.999E-04 0.2953857669 0.0104885955 3738.0208
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.461559 GB ] [ VIRT MEM : 24.256527 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25787.980655 s ] [ CPU TIME: 1761166.781003 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12112489
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.461559 GB ] [ VIRT MEM : 24.256527 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25788.006774 s ] [ CPU TIME: 1761166.807006 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12112489
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 12423773
|
||
|
|
* Number of fragmented tasks 8493
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 15.23672626551241
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1358759550 0.399E-02 0.2998154156 0.0109619775 641.8250
|
||
|
|
4 -154.1350897607 0.281E-02 0.2952355955 0.0108234882 790.5148
|
||
|
|
5 -154.1348312254 0.214E-02 0.2946382838 0.0107428685 851.8258
|
||
|
|
6 -154.1353690767 0.177E-02 0.2982540310 0.0108202133 976.5468
|
||
|
|
7 -154.1353991270 0.148E-02 0.2986995845 0.0108152361 1026.3048
|
||
|
|
8 -154.1354357052 0.127E-02 0.2991207669 0.0108139610 1171.6263
|
||
|
|
9 -154.1353497500 0.110E-02 0.2984767771 0.0108043027 1250.5516
|
||
|
|
12 -154.1349415522 0.850E-03 0.2962732118 0.0107254706 1339.0770
|
||
|
|
13 -154.1345726163 0.843E-03 0.2942280124 0.0106584815 1349.3158
|
||
|
|
14 -154.1343719370 0.805E-03 0.2930584380 0.0106220376 1449.9217
|
||
|
|
17 -154.1343766649 0.689E-03 0.2929924397 0.0106271425 1490.5965
|
||
|
|
18 -154.1346085095 0.690E-03 0.2942431312 0.0106716248 1517.1793
|
||
|
|
19 -154.1346680071 0.655E-03 0.2947084975 0.0106775751 1585.5540
|
||
|
|
20 -154.1348113957 0.637E-03 0.2955362347 0.0107022718 1647.8111
|
||
|
|
21 -154.1349328823 0.618E-03 0.2961802705 0.0107266769 1741.8892
|
||
|
|
24 -154.1350239146 0.530E-03 0.2966522286 0.0107430759 1756.3519
|
||
|
|
25 -154.1350641923 0.492E-03 0.2970045429 0.0107466532 1759.2898
|
||
|
|
27 -154.1348855094 0.472E-03 0.2959491981 0.0107178560 1846.9979
|
||
|
|
28 -154.1349032761 0.455E-03 0.2961282521 0.0107182767 1884.2603
|
||
|
|
29 -154.1350454494 0.462E-03 0.2970681893 0.0107383823 1931.8342
|
||
|
|
30 -154.1351964220 0.471E-03 0.2977412333 0.0107716735 1985.0498
|
||
|
|
31 -154.1350975235 0.458E-03 0.2970444131 0.0107577029 2027.5942
|
||
|
|
32 -154.1352348962 0.464E-03 0.2980705866 0.0107756463 2075.5274
|
||
|
|
34 -154.1352394124 0.452E-03 0.2980190328 0.0107783896 2115.2477
|
||
|
|
36 -154.1350372954 0.437E-03 0.2968886908 0.0107414239 2169.0501
|
||
|
|
37 -154.1350796790 0.427E-03 0.2972982068 0.0107435953 2180.4742
|
||
|
|
39 -154.1350170928 0.409E-03 0.2971382929 0.0107260721 2215.0409
|
||
|
|
41 -154.1351074626 0.410E-03 0.2976028444 0.0107439637 2264.6087
|
||
|
|
42 -154.1351172366 0.400E-03 0.2976741367 0.0107450120 2280.6583
|
||
|
|
43 -154.1351153756 0.391E-03 0.2975888695 0.0107464365 2345.3990
|
||
|
|
45 -154.1351197019 0.374E-03 0.2976610955 0.0107449884 2376.0219
|
||
|
|
47 -154.1350444095 0.386E-03 0.2971244622 0.0107353842 2397.3484
|
||
|
|
48 -154.1350749497 0.379E-03 0.2971867690 0.0107442254 2413.8183
|
||
|
|
50 -154.1350487711 0.364E-03 0.2970327992 0.0107395457 2460.3036
|
||
|
|
51 -154.1350428276 0.357E-03 0.2969831693 0.0107389485 2464.7102
|
||
|
|
52 -154.1350586887 0.348E-03 0.2971063016 0.0107408543 2521.0928
|
||
|
|
53 -154.1350552271 0.342E-03 0.2970464577 0.0107416449 2553.3618
|
||
|
|
54 -154.1350458330 0.336E-03 0.2970283847 0.0107386176 2574.3788
|
||
|
|
55 -154.1350405863 0.326E-03 0.2969503764 0.0107395686 2603.8100
|
||
|
|
60 -154.1351341288 0.302E-03 0.2973833982 0.0107588803 2633.3782
|
||
|
|
63 -154.1350895447 0.290E-03 0.2972007724 0.0107483627 2646.8234
|
||
|
|
65 -154.1350977099 0.283E-03 0.2972527281 0.0107496243 2650.3177
|
||
|
|
67 -154.1351572928 0.280E-03 0.2975772392 0.0107609146 2679.7538
|
||
|
|
71 -154.1352109186 0.268E-03 0.2978804560 0.0107703925 2688.8027
|
||
|
|
74 -154.1351686150 0.264E-03 0.2977396062 0.0107593415 2699.1888
|
||
|
|
75 -154.1352011572 0.262E-03 0.2979182196 0.0107652760 2725.0068
|
||
|
|
76 -154.1351653396 0.255E-03 0.2977909519 0.0107561601 2736.1982
|
||
|
|
77 -154.1351688639 0.252E-03 0.2977833006 0.0107577248 2760.1900
|
||
|
|
78 -154.1351855791 0.249E-03 0.2979194145 0.0107591891 2763.2918
|
||
|
|
80 -154.1351864178 0.243E-03 0.2979237021 0.0107591852 2786.4679
|
||
|
|
84 -154.1352167889 0.236E-03 0.2981017305 0.0107640978 2811.2328
|
||
|
|
85 -154.1352209007 0.233E-03 0.2980958111 0.0107658217 2826.4153
|
||
|
|
86 -154.1352833027 0.233E-03 0.2984078203 0.0107787469 2835.5261
|
||
|
|
87 -154.1352807354 0.230E-03 0.2983846741 0.0107787343 2874.2481
|
||
|
|
90 -154.1352876418 0.219E-03 0.2983608421 0.0107823545 2897.5228
|
||
|
|
92 -154.1352552228 0.216E-03 0.2981800208 0.0107760893 2931.9197
|
||
|
|
98 -154.1352950604 0.213E-03 0.2984230923 0.0107824255 2948.7990
|
||
|
|
103 -154.1353693836 0.205E-03 0.2988806076 0.0107945616 2997.7869
|
||
|
|
105 -154.1353147083 0.203E-03 0.2985746205 0.0107845455 3016.7247
|
||
|
|
107 -154.1352844212 0.202E-03 0.2983933752 0.0107793226 3022.1905
|
||
|
|
109 -154.1352876255 0.201E-03 0.2984030977 0.0107799904 3028.9860
|
||
|
|
110 -154.1352723864 0.199E-03 0.2983401018 0.0107764805 3031.9897
|
||
|
|
111 -154.1352693169 0.198E-03 0.2983439764 0.0107753684 3088.7655
|
||
|
|
115 -154.1352716483 0.193E-03 0.2983342601 0.0107765414 3121.7689
|
||
|
|
122 -154.1352203075 0.184E-03 0.2981822327 0.0107625807 3125.0192
|
||
|
|
123 -154.1352084921 0.182E-03 0.2981068292 0.0107606270 3145.5944
|
||
|
|
124 -154.1352040543 0.181E-03 0.2980619426 0.0107604251 3155.1311
|
||
|
|
125 -154.1351787898 0.181E-03 0.2978929509 0.0107565269 3167.1747
|
||
|
|
126 -154.1352146868 0.182E-03 0.2980905043 0.0107631394 3199.8769
|
||
|
|
127 -154.1352226735 0.181E-03 0.2981309479 0.0107646161 3208.6051
|
||
|
|
128 -154.1352256767 0.180E-03 0.2981424978 0.0107651680 3232.0898
|
||
|
|
131 -154.1352623437 0.179E-03 0.2983334481 0.0107722361 3235.2053
|
||
|
|
134 -154.1352235070 0.174E-03 0.2981237891 0.0107643820 3261.2534
|
||
|
|
135 -154.1352540369 0.176E-03 0.2982606981 0.0107711295 3266.4065
|
||
|
|
136 -154.1352609048 0.174E-03 0.2983012001 0.0107723089 3273.2526
|
||
|
|
139 -154.1352694255 0.172E-03 0.2983485259 0.0107736357 3275.6877
|
||
|
|
141 -154.1352646578 0.174E-03 0.2983232926 0.0107728247 3335.6546
|
||
|
|
146 -154.1352224407 0.169E-03 0.2980655749 0.0107654664 3341.3269
|
||
|
|
147 -154.1352360640 0.169E-03 0.2981254603 0.0107684928 3342.9359
|
||
|
|
148 -154.1352501071 0.168E-03 0.2982048282 0.0107711452 3352.7258
|
||
|
|
149 -154.1352265168 0.169E-03 0.2980762921 0.0107666533 3416.2519
|
||
|
|
154 -154.1351960014 0.166E-03 0.2979512920 0.0107596496 3419.1125
|
||
|
|
155 -154.1351947801 0.165E-03 0.2979543187 0.0107591452 3447.9067
|
||
|
|
156 -154.1351893580 0.164E-03 0.2979267920 0.0107580186 3451.4463
|
||
|
|
157 -154.1351787410 0.163E-03 0.2978714186 0.0107559357 3458.3255
|
||
|
|
158 -154.1351740664 0.162E-03 0.2978553708 0.0107546541 3476.0618
|
||
|
|
159 -154.1351747807 0.161E-03 0.2978396200 0.0107553725 3478.6287
|
||
|
|
162 -154.1351507744 0.156E-03 0.2976836720 0.0107510902 3480.4689
|
||
|
|
163 -154.1351318475 0.156E-03 0.2975683079 0.0107478434 3509.8949
|
||
|
|
167 -154.1351543253 0.153E-03 0.2976986637 0.0107518618 3561.5642
|
||
|
|
172 -154.1351582068 0.148E-03 0.2976506214 0.0107542651 3571.1785
|
||
|
|
173 -154.1351576506 0.147E-03 0.2976543554 0.0107538563 3584.1695
|
||
|
|
175 -154.1351613196 0.146E-03 0.2976630289 0.0107550256 3593.7189
|
||
|
|
176 -154.1351853330 0.141E-03 0.2978009101 0.0107594935 3615.3365
|
||
|
|
177 -154.1351742864 0.141E-03 0.2977357580 0.0107576092 3626.0498
|
||
|
|
181 -154.1352020890 0.139E-03 0.2979020135 0.0107625374 3633.3235
|
||
|
|
182 -154.1352030974 0.139E-03 0.2979062096 0.0107628542 3688.3516
|
||
|
|
186 -154.1352056385 0.135E-03 0.2979261864 0.0107634511 3690.1075
|
||
|
|
191 -154.1352227204 0.134E-03 0.2980413768 0.0107661725 3702.2637
|
||
|
|
192 -154.1352153619 0.133E-03 0.2979939621 0.0107649188 3723.5818
|
||
|
|
196 -154.1351916985 0.133E-03 0.2978521914 0.0107606971 3746.0265
|
||
|
|
198 -154.1351802602 0.132E-03 0.2977870961 0.0107587038 3758.6264
|
||
|
|
202 -154.1351565208 0.130E-03 0.2976750589 0.0107539527 3782.1973
|
||
|
|
212 -154.1351393402 0.128E-03 0.2975570335 0.0107517747 3789.4275
|
||
|
|
214 -154.1351555242 0.129E-03 0.2976120737 0.0107557608 3833.4632
|
||
|
|
217 -154.1351599465 0.129E-03 0.2976297155 0.0107567020 3842.6641
|
||
|
|
218 -154.1351631423 0.129E-03 0.2976547636 0.0107572175 3853.4346
|
||
|
|
220 -154.1351709474 0.128E-03 0.2977010163 0.0107585481 3868.0397
|
||
|
|
221 -154.1351724834 0.127E-03 0.2977053410 0.0107589738 3872.9946
|
||
|
|
224 -154.1351740815 0.126E-03 0.2977192333 0.0107591733 3890.1365
|
||
|
|
228 -154.1351588905 0.125E-03 0.2976500944 0.0107560821 3899.0585
|
||
|
|
229 -154.1351560244 0.124E-03 0.2976326306 0.0107555141 3906.5662
|
||
|
|
230 -154.1351611703 0.123E-03 0.2976595497 0.0107565689 3908.9165
|
||
|
|
231 -154.1351511857 0.123E-03 0.2976071652 0.0107546084 3913.8209
|
||
|
|
232 -154.1351405059 0.123E-03 0.2975352955 0.0107529485 3946.7659
|
||
|
|
234 -154.1351438845 0.122E-03 0.2975423535 0.0107539337 3948.8592
|
||
|
|
237 -154.1351625414 0.122E-03 0.2976565974 0.0107569886 3960.4237
|
||
|
|
239 -154.1351705028 0.121E-03 0.2976911963 0.0107586830 3962.7205
|
||
|
|
244 -154.1351761110 0.118E-03 0.2976762538 0.0107612193 3989.0221
|
||
|
|
245 -154.1351719299 0.118E-03 0.2976488602 0.0107606171 3992.4183
|
||
|
|
248 -154.1351531524 0.117E-03 0.2975626287 0.0107567498 3993.4590
|
||
|
|
250 -154.1351628578 0.117E-03 0.2976320674 0.0107581528 4004.8960
|
||
|
|
251 -154.1351656255 0.116E-03 0.2976368772 0.0107589380 4021.4918
|
||
|
|
253 -154.1351699443 0.115E-03 0.2976574824 0.0107599401 4044.5403
|
||
|
|
259 -154.1351805770 0.114E-03 0.2977202614 0.0107617593 4072.3631
|
||
|
|
263 -154.1351925763 0.113E-03 0.2977798580 0.0107641897 4113.0329
|
||
|
|
271 -154.1352147307 0.112E-03 0.2978470820 0.0107697762 4129.2591
|
||
|
|
278 -154.1352133687 0.109E-03 0.2978536290 0.0107690730 4146.9411
|
||
|
|
279 -154.1352150268 0.109E-03 0.2978706731 0.0107692150 4182.7450
|
||
|
|
297 -154.1352384596 0.104E-03 0.2979869644 0.0107739976 4186.3702
|
||
|
|
298 -154.1352302428 0.104E-03 0.2979369628 0.0107726371 4229.9609
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.366024 GB ] [ VIRT MEM : 25.264523 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30075.866203 s ] [ CPU TIME: 2057101.996002 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12291327
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.366024 GB ] [ VIRT MEM : 25.264523 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30075.892007 s ] [ CPU TIME: 2057102.021688 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12291327
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 12545728
|
||
|
|
* Number of fragmented tasks 6732
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 15.24956439170986
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1169143690 0.143E-02 0.3001706905 0.0108673986 691.8043
|
||
|
|
4 -154.1165513093 0.106E-02 0.2980135985 0.0108032153 840.4704
|
||
|
|
5 -154.1163273842 0.823E-03 0.2962122734 0.0107824218 852.2935
|
||
|
|
6 -154.1167369228 0.787E-03 0.2985825989 0.0108580402 993.9193
|
||
|
|
7 -154.1164858092 0.712E-03 0.2971365077 0.0108100858 1005.4126
|
||
|
|
8 -154.1172331002 0.993E-03 0.3015897579 0.0109428111 1115.5183
|
||
|
|
9 -154.1168087540 0.980E-03 0.2986645991 0.0108841036 1229.9855
|
||
|
|
11 -154.1167333236 0.806E-03 0.2978272158 0.0108834098 1233.9350
|
||
|
|
12 -154.1166343643 0.742E-03 0.2974812471 0.0108586392 1328.6234
|
||
|
|
14 -154.1162932533 0.669E-03 0.2955019066 0.0107971415 1378.8028
|
||
|
|
16 -154.1159836511 0.598E-03 0.2933543595 0.0107530837 1387.6579
|
||
|
|
17 -154.1158941135 0.569E-03 0.2926826006 0.0107433854 1404.2108
|
||
|
|
18 -154.1161591149 0.599E-03 0.2939285737 0.0108007384 1456.9156
|
||
|
|
19 -154.1161325994 0.567E-03 0.2939020831 0.0107926528 1532.8003
|
||
|
|
20 -154.1162719250 0.538E-03 0.2949822858 0.0108105056 1552.0188
|
||
|
|
21 -154.1161956883 0.517E-03 0.2944679100 0.0107986442 1581.2218
|
||
|
|
22 -154.1163040939 0.505E-03 0.2950888360 0.0108174667 1625.2053
|
||
|
|
23 -154.1163891488 0.479E-03 0.2955328141 0.0108344849 1643.4184
|
||
|
|
24 -154.1163397955 0.461E-03 0.2952465225 0.0108250363 1714.9013
|
||
|
|
27 -154.1162682431 0.389E-03 0.2950836588 0.0108047014 1776.9157
|
||
|
|
28 -154.1164524115 0.408E-03 0.2960331798 0.0108407786 1834.0474
|
||
|
|
29 -154.1166015785 0.422E-03 0.2967253553 0.0108729346 1835.2973
|
||
|
|
30 -154.1164760632 0.426E-03 0.2959452800 0.0108516635 1914.8275
|
||
|
|
32 -154.1165373171 0.414E-03 0.2963220779 0.0108613529 1965.4099
|
||
|
|
34 -154.1167115515 0.401E-03 0.2973012872 0.0108932900 2000.6523
|
||
|
|
35 -154.1167362217 0.390E-03 0.2973418297 0.0109007102 2036.8092
|
||
|
|
36 -154.1166837015 0.377E-03 0.2970833567 0.0108893932 2052.1602
|
||
|
|
37 -154.1167354661 0.370E-03 0.2974297541 0.0108963851 2063.6523
|
||
|
|
41 -154.1167361632 0.353E-03 0.2977837210 0.0108846552 2186.6880
|
||
|
|
44 -154.1168047299 0.350E-03 0.2981644157 0.0108987616 2219.9273
|
||
|
|
47 -154.1167008909 0.337E-03 0.2977514861 0.0108738419 2243.6159
|
||
|
|
48 -154.1166676120 0.332E-03 0.2974668906 0.0108707471 2290.9964
|
||
|
|
58 -154.1166309019 0.278E-03 0.2974030598 0.0108594409 2323.0576
|
||
|
|
59 -154.1166927549 0.280E-03 0.2978518629 0.0108678837 2327.8247
|
||
|
|
61 -154.1167211011 0.274E-03 0.2979828602 0.0108740061 2338.9843
|
||
|
|
63 -154.1167389662 0.267E-03 0.2981320357 0.0108755892 2366.3837
|
||
|
|
65 -154.1166924806 0.258E-03 0.2978823599 0.0108676505 2368.9800
|
||
|
|
67 -154.1166914070 0.250E-03 0.2979326656 0.0108660424 2393.2576
|
||
|
|
68 -154.1166866082 0.246E-03 0.2978585828 0.0108666496 2402.4262
|
||
|
|
69 -154.1167018172 0.243E-03 0.2979408031 0.0108693087 2422.0266
|
||
|
|
71 -154.1166655663 0.241E-03 0.2977294231 0.0108630845 2433.6941
|
||
|
|
74 -154.1166181947 0.233E-03 0.2974210372 0.0108557150 2481.4914
|
||
|
|
78 -154.1166229535 0.221E-03 0.2973757255 0.0108590946 2500.1957
|
||
|
|
80 -154.1165921994 0.219E-03 0.2972153293 0.0108529189 2515.5967
|
||
|
|
81 -154.1165534593 0.217E-03 0.2968760355 0.0108496927 2521.2817
|
||
|
|
83 -154.1165034752 0.215E-03 0.2965952584 0.0108404786 2537.1393
|
||
|
|
85 -154.1165133871 0.213E-03 0.2966062863 0.0108436768 2560.2290
|
||
|
|
86 -154.1164971471 0.213E-03 0.2965074854 0.0108405936 2569.9705
|
||
|
|
87 -154.1164913236 0.211E-03 0.2964410473 0.0108404191 2603.4293
|
||
|
|
89 -154.1164509848 0.209E-03 0.2962602658 0.0108317650 2605.1264
|
||
|
|
94 -154.1164395075 0.206E-03 0.2961979841 0.0108296598 2625.1343
|
||
|
|
95 -154.1164453571 0.200E-03 0.2962061055 0.0108311105 2659.0604
|
||
|
|
98 -154.1164096710 0.190E-03 0.2959671335 0.0108256878 2662.7309
|
||
|
|
103 -154.1164665492 0.190E-03 0.2962765906 0.0108367385 2679.2168
|
||
|
|
104 -154.1164798997 0.186E-03 0.2963539550 0.0108389917 2712.3957
|
||
|
|
105 -154.1164952948 0.185E-03 0.2964319888 0.0108419836 2731.6115
|
||
|
|
110 -154.1164535942 0.179E-03 0.2961661895 0.0108348627 2748.7624
|
||
|
|
114 -154.1164794957 0.180E-03 0.2963054685 0.0108398595 2790.5543
|
||
|
|
119 -154.1165257427 0.174E-03 0.2965139807 0.0108495247 2802.1205
|
||
|
|
122 -154.1164915641 0.172E-03 0.2963051412 0.0108436654 2809.8177
|
||
|
|
123 -154.1164942150 0.171E-03 0.2963490659 0.0108433506 2825.9563
|
||
|
|
124 -154.1164898918 0.169E-03 0.2963427019 0.0108421948 2873.3825
|
||
|
|
126 -154.1164273343 0.166E-03 0.2959837819 0.0108315165 2883.4194
|
||
|
|
129 -154.1164422418 0.163E-03 0.2960706401 0.0108339246 2889.9122
|
||
|
|
131 -154.1164300400 0.161E-03 0.2959782649 0.0108324567 2893.3898
|
||
|
|
134 -154.1164436352 0.155E-03 0.2960797947 0.0108344135 2898.6635
|
||
|
|
135 -154.1164375552 0.154E-03 0.2960683768 0.0108326351 2918.1260
|
||
|
|
137 -154.1164315551 0.152E-03 0.2960270129 0.0108316540 2928.5610
|
||
|
|
138 -154.1164260420 0.151E-03 0.2959906296 0.0108308992 2950.1660
|
||
|
|
139 -154.1164226037 0.150E-03 0.2959544797 0.0108308015 2954.5651
|
||
|
|
143 -154.1163074527 0.153E-03 0.2952976274 0.0108099099 2962.9977
|
||
|
|
144 -154.1163032844 0.152E-03 0.2952661405 0.0108094628 2982.8918
|
||
|
|
146 -154.1162651439 0.154E-03 0.2950537606 0.0108024007 3038.7299
|
||
|
|
149 -154.1162836981 0.153E-03 0.2951489525 0.0108059023 3040.4616
|
||
|
|
154 -154.1162544110 0.151E-03 0.2950249632 0.0107991101 3043.9731
|
||
|
|
155 -154.1162477849 0.150E-03 0.2949899397 0.0107978708 3100.1611
|
||
|
|
156 -154.1162586452 0.149E-03 0.2950403491 0.0108001312 3110.8805
|
||
|
|
159 -154.1162762972 0.144E-03 0.2951082704 0.0108044800 3116.8929
|
||
|
|
160 -154.1162827767 0.144E-03 0.2951531930 0.0108054260 3121.9731
|
||
|
|
163 -154.1162786497 0.141E-03 0.2951611886 0.0108038176 3133.1685
|
||
|
|
165 -154.1162827010 0.139E-03 0.2951574846 0.0108055393 3145.6533
|
||
|
|
167 -154.1162893224 0.138E-03 0.2952252878 0.0108059021 3152.6402
|
||
|
|
168 -154.1162820456 0.137E-03 0.2951662241 0.0108050132 3169.6270
|
||
|
|
169 -154.1162889140 0.137E-03 0.2952135034 0.0108059506 3176.5471
|
||
|
|
170 -154.1162875272 0.136E-03 0.2952186672 0.0108053202 3185.9426
|
||
|
|
171 -154.1162728141 0.136E-03 0.2951239110 0.0108029405 3198.6671
|
||
|
|
172 -154.1162769609 0.135E-03 0.2951466005 0.0108036939 3223.4295
|
||
|
|
177 -154.1162573985 0.133E-03 0.2950054970 0.0108010475 3235.9457
|
||
|
|
181 -154.1162356533 0.132E-03 0.2948937669 0.0107967440 3278.6427
|
||
|
|
189 -154.1162478918 0.128E-03 0.2949981989 0.0107977041 3293.3046
|
||
|
|
192 -154.1162417170 0.126E-03 0.2949804612 0.0107960869 3316.8003
|
||
|
|
194 -154.1162372413 0.124E-03 0.2949390371 0.0107958786 3326.1297
|
||
|
|
198 -154.1162480933 0.122E-03 0.2950176925 0.0107975496 3332.2657
|
||
|
|
203 -154.1163006462 0.123E-03 0.2953341582 0.0108065833 3352.4309
|
||
|
|
205 -154.1162988715 0.122E-03 0.2953339274 0.0108059040 3360.9601
|
||
|
|
207 -154.1162941308 0.121E-03 0.2953036873 0.0108051664 3382.4283
|
||
|
|
213 -154.1162983358 0.119E-03 0.2953349476 0.0108057972 3422.2553
|
||
|
|
218 -154.1163296402 0.121E-03 0.2955536192 0.0108103404 3428.9467
|
||
|
|
221 -154.1163352745 0.119E-03 0.2956020051 0.0108108326 3448.0354
|
||
|
|
224 -154.1163695546 0.120E-03 0.2957694635 0.0108179673 3458.4255
|
||
|
|
226 -154.1163761309 0.119E-03 0.2958117210 0.0108189978 3471.0193
|
||
|
|
228 -154.1163920674 0.119E-03 0.2958919947 0.0108221646 3487.1847
|
||
|
|
229 -154.1163840050 0.119E-03 0.2958425206 0.0108208188 3518.5906
|
||
|
|
234 -154.1164088084 0.118E-03 0.2959545965 0.0108263139 3527.3852
|
||
|
|
245 -154.1163967866 0.114E-03 0.2958684263 0.0108243868 3556.1863
|
||
|
|
248 -154.1163977626 0.113E-03 0.2958758141 0.0108244629 3563.4278
|
||
|
|
250 -154.1163762827 0.113E-03 0.2957405014 0.0108209304 3567.9002
|
||
|
|
251 -154.1163804247 0.113E-03 0.2957587061 0.0108217518 3584.8395
|
||
|
|
253 -154.1163882081 0.112E-03 0.2957835655 0.0108237717 3590.2855
|
||
|
|
258 -154.1163961915 0.110E-03 0.2957875821 0.0108266064 3616.4679
|
||
|
|
259 -154.1164023959 0.110E-03 0.2958411222 0.0108272478 3651.5051
|
||
|
|
277 -154.1163582600 0.105E-03 0.2955988886 0.0108193130 3664.1637
|
||
|
|
280 -154.1163768375 0.105E-03 0.2956773294 0.0108234516 3675.8091
|
||
|
|
284 -154.1163736783 0.103E-03 0.2956982288 0.0108217983 3693.0710
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 23181703
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.188271 1.041001 0.8084128
|
||
|
|
# Total weight 1.188271 1.084552 0.8116098
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.632198 GB ] [ VIRT MEM : 20.311703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33839.213585 s ] [ CPU TIME: 2316355.270766 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13142680
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.632198 GB ] [ VIRT MEM : 20.311703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33839.241830 s ] [ CPU TIME: 2316355.298891 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13142680
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.050261 1.112689 0.8557147
|
||
|
|
# Total weight 1.050261 1.159238 0.8590988
|
||
|
|
* Correlation ratio 0.9095187989460686
|
||
|
|
|
||
|
|
Summary at N_det = 13383963
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.13944341 -154.07999066 -154.06126393
|
||
|
|
# Excit. (au) 0.00000000 0.05945275 0.07817948
|
||
|
|
# Excit. (eV) 0.00000000 1.61779234 2.12737271
|
||
|
|
# PT2 -0.05428929 0.00009950 -0.05523958 0.00010422 -0.05513304 0.00010254
|
||
|
|
# rPT2 -0.05372591 0.00009847 -0.05465085 0.00010310 -0.05454259 0.00010144
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19373270 0.00009950 -154.13523024 0.00010422 -154.11639697 0.00010254
|
||
|
|
# E+rPT2 -154.19316932 0.00009847 -154.13464151 0.00010310 -154.11580652 0.00010144
|
||
|
|
# Excit. (au) 0.00000000 0.00014071 0.05850246 0.00014409 0.07733573 0.00014288
|
||
|
|
# Excit. (eV) 0.00000000 0.00382898 1.59193363 0.00392079 2.10441327 0.00388798
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 13383963
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 470487
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.709462494803070E-011
|
||
|
|
E = -154.139443407615
|
||
|
|
Variance = 0.295320571063956
|
||
|
|
PT norm = 0.102402529371909
|
||
|
|
PT2 = -5.428929471257253E-002
|
||
|
|
rPT2 = -5.372590988455085E-002
|
||
|
|
E+PT2 = -154.193732702328 +/- 9.949864025432615E-005
|
||
|
|
E+rPT2 = -154.193169317500 +/- 9.846609738146594E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.998147528404427E-010
|
||
|
|
E = -154.079990658453
|
||
|
|
Variance = 0.297936962843792
|
||
|
|
PT norm = 0.103791315292143
|
||
|
|
PT2 = -5.523958435600390E-002
|
||
|
|
rPT2 = -5.465085057392121E-002
|
||
|
|
E+PT2 = -154.135230242809 +/- 1.042156435810997E-004
|
||
|
|
E+rPT2 = -154.134641509027 +/- 1.031049315670074E-004
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 5.963375209249199E-011
|
||
|
|
E = -154.061263932496
|
||
|
|
Variance = 0.295843866490511
|
||
|
|
PT norm = 0.104045822620274
|
||
|
|
PT2 = -5.513303828196285E-002
|
||
|
|
rPT2 = -5.454258570929506E-002
|
||
|
|
E+PT2 = -154.116396970778 +/- 1.025420961593512E-004
|
||
|
|
E+rPT2 = -154.115806518205 +/- 1.014439117245593E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.945274916183507E-002 1.61779233885889
|
||
|
|
Delta E = 7.817947511912848E-002 2.12737270667587
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.850245951840370E-002 1.59193363044735
|
||
|
|
Delta E = 7.733573154973818E-002 2.10441326574564
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.852780847246208E-002 1.59262341089067
|
||
|
|
Delta E = 7.736279929437728E-002 2.10514981688120
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.203714836347
|
||
|
|
Vee = 149.385029195941
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.229422625747
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.952734605076
|
||
|
|
Vee = 149.243749190717
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.179175148860
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.727689465392
|
||
|
|
Vee = 149.138649032103
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.077956893748
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0611 -154.20053889
|
||
|
|
-0.0693 -154.20074488
|
||
|
|
-0.0766 -154.20074735
|
||
|
|
-0.0806 -154.20174643
|
||
|
|
-0.1113 -154.20251189
|
||
|
|
-0.1153 -154.20524221
|
||
|
|
-0.1670 -154.20640267
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0618 -154.13950927 0.06102961 1.66070103
|
||
|
|
-0.0683 -154.14040839 0.06033649 1.64184011
|
||
|
|
-0.0743 -154.14071637 0.06003098 1.63352680
|
||
|
|
-0.0783 -154.14087858 0.06086785 1.65629934
|
||
|
|
-0.0936 -154.16879309 0.03371880 0.91753553
|
||
|
|
-0.1465 -154.13653996 0.06870225 1.86948424
|
||
|
|
-0.2010 -154.14421219 0.06219048 1.69228978
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0602 -154.11934369 0.08119519 2.20943463
|
||
|
|
-0.0658 -154.11999032 0.08075456 2.19744435
|
||
|
|
-0.0744 -154.12076080 0.07998655 2.17654564
|
||
|
|
-0.0877 -154.12082199 0.08092445 2.20206720
|
||
|
|
-0.1220 -154.10381844 0.09869344 2.68558641
|
||
|
|
-0.1547 -154.11695718 0.08828503 2.40235890
|
||
|
|
-0.2320 -154.11158169 0.09482098 2.58021122
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1584118
|
||
|
|
* Number of unique alpha determinants 1584118
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.627453 GB ] [ VIRT MEM : 31.229385 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38474.929729 s ] [ CPU TIME: 2638390.049805 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 35080856
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 51.20420363172889
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0923199105 0.007464 0.125E-01 -154.0108601196 0.026543 0.237E-01 -152.0423358721 0.055802 0.164E+05
|
||
|
|
2 -154.1236307106 0.000597 0.579E-02 -154.0636264869 0.002486 0.183E-02 -153.8354332980 0.010482 0.107E+01
|
||
|
|
3 -154.1396494181 0.000958 0.257E-02 -154.0714813719 0.002767 0.674E-02 -154.0678785221 0.000498 0.337E-03
|
||
|
|
4 -154.1480390547 0.000140 0.703E-03 -154.0875860611 0.000198 0.103E-02 -154.0684534076 0.000143 0.853E-04
|
||
|
|
5 -154.1498262443 0.000029 0.119E-03 -154.0899531357 0.000042 0.179E-03 -154.0685647468 0.000043 0.172E-04
|
||
|
|
6 -154.1501083096 0.000007 0.197E-04 -154.0903359735 0.000012 0.277E-04 -154.0685924840 0.000023 0.353E-05
|
||
|
|
7 -154.1501534610 0.000002 0.373E-05 -154.0904002628 0.000004 0.551E-05 -154.0686000307 0.000021 0.109E-05
|
||
|
|
8 -154.1501630246 0.000001 0.811E-06 -154.0904144655 0.000002 0.127E-05 -154.0686024326 0.000023 0.408E-06
|
||
|
|
9 -154.1501650986 0.000000 0.198E-06 -154.0904177744 0.000001 0.378E-06 -154.0686030499 0.000025 0.332E-06
|
||
|
|
10 -154.1501656228 0.000000 0.603E-07 -154.0904187260 0.000000 0.129E-06 -154.0686029459 0.000023 0.225E-06
|
||
|
|
11 -154.1501657766 0.000000 0.175E-07 -154.0904190454 0.000000 0.413E-07 -154.0686023654 0.000009 0.898E-06
|
||
|
|
12 -154.1501658227 0.000000 0.446E-08 -154.0904191522 0.000000 0.117E-07 -154.0686023512 0.000001 0.129E-06
|
||
|
|
13 -154.1501658345 0.000000 0.102E-08 -154.0904191820 0.000000 0.290E-08 -154.0686025640 0.000000 0.264E-07
|
||
|
|
14 -154.1501658372 0.000000 0.251E-09 -154.0904191893 0.000000 0.775E-09 -154.0686026248 0.000000 0.639E-08
|
||
|
|
1 -154.1501658372 0.000000 0.251E-09 -154.0904191892 0.000000 0.775E-09 -154.0686026248 0.000000 0.639E-08
|
||
|
|
2 -154.1501658377 0.000000 0.904E-10 -154.0904191908 0.000000 0.289E-09 -154.0686026375 0.000000 0.259E-08
|
||
|
|
3 -154.1501658379 0.000000 0.266E-10 -154.0904191915 0.000000 0.954E-10 -154.0686026432 0.000000 0.101E-08
|
||
|
|
4 -154.1501658380 0.000000 0.751E-11 -154.0904191917 0.000000 0.325E-10 -154.0686026454 0.000000 0.395E-09
|
||
|
|
5 -154.1501658380 0.000000 0.223E-11 -154.0904191917 0.000000 0.115E-10 -154.0686026460 0.000000 0.131E-09
|
||
|
|
6 -154.1501658380 0.000000 0.645E-12 -154.0904191918 0.000000 0.351E-11 -154.0686026462 0.000000 0.336E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 62.868580 GB ] [ VIRT MEM : 71.481842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132404.635982 s ] [ CPU TIME: 9168851.981300 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.355865 GB ] [ VIRT MEM : 30.967663 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132408.912776 s ] [ CPU TIME: 9168861.391027 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1501658380275
|
||
|
|
* S^2 of state 1 0.4275358407431109E-11
|
||
|
|
* Energy of state 2 -154.0904191917635
|
||
|
|
* S^2 of state 2 0.3385574029312458E-10
|
||
|
|
* Energy of state 3 -154.0686026461791
|
||
|
|
* S^2 of state 3 0.2158476510164242E-09
|
||
|
|
* Saved determinants 35080856
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.050261 1.112689 0.8557147
|
||
|
|
# Total weight 1.054844 1.161779 0.8557147
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.026745 GB ] [ VIRT MEM : 27.795776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133108.678846 s ] [ CPU TIME: 9175910.612398 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 34566369
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.026745 GB ] [ VIRT MEM : 27.795776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133108.753602 s ] [ CPU TIME: 9175915.983190 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 34566369
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1501658380275
|
||
|
|
* PT2 Energy denominator -154.0904191917635
|
||
|
|
* PT2 Energy denominator -154.0686026461791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.841167 GB ] [ VIRT MEM : 46.712296 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133148.486003 s ] [ CPU TIME: 9177149.661352 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 32589110
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.841167 GB ] [ VIRT MEM : 46.712296 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133148.553251 s ] [ CPU TIME: 9177149.728385 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 32589110
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 32876589
|
||
|
|
* Number of fragmented tasks 7718
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.10647963620722
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1944071243 0.128E-02 0.2488840132 0.0082598890 1229.6191
|
||
|
|
4 -154.1949378805 0.914E-03 0.2517880656 0.0083710671 1498.5311
|
||
|
|
5 -154.1952324785 0.840E-03 0.2537659848 0.0084119710 1791.3813
|
||
|
|
6 -154.1948136817 0.807E-03 0.2508588630 0.0083492529 2010.1816
|
||
|
|
7 -154.1948883301 0.670E-03 0.2500373021 0.0084038541 2205.9545
|
||
|
|
8 -154.1947288652 0.598E-03 0.2494329634 0.0083653867 2482.3200
|
||
|
|
9 -154.1942125901 0.750E-03 0.2469861782 0.0082578937 2621.0188
|
||
|
|
11 -154.1936196604 0.722E-03 0.2429219624 0.0081726284 2689.0986
|
||
|
|
12 -154.1937239918 0.664E-03 0.2435340406 0.0081884991 2931.3461
|
||
|
|
14 -154.1938276861 0.634E-03 0.2443054936 0.0082012966 3064.7339
|
||
|
|
15 -154.1937335984 0.588E-03 0.2438908836 0.0081820613 3149.2806
|
||
|
|
17 -154.1939944434 0.561E-03 0.2455506407 0.0082219274 3186.4610
|
||
|
|
18 -154.1940930703 0.538E-03 0.2462296864 0.0082365719 3303.3908
|
||
|
|
19 -154.1943506118 0.571E-03 0.2478363497 0.0082792786 3472.4666
|
||
|
|
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|
|
420 -154.1946447128 0.901E-04 0.2497539913 0.0083228309 10165.1431
|
||
|
|
425 -154.1946397931 0.878E-04 0.2497460610 0.0083214444 10182.2424
|
||
|
|
426 -154.1946385692 0.876E-04 0.2497380533 0.0083212311 10271.5163
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.078487 GB ] [ VIRT MEM : 57.902622 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 143568.298128 s ] [ CPU TIME: 9889350.364806 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 32492052
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.078487 GB ] [ VIRT MEM : 57.902622 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 143568.365297 s ] [ CPU TIME: 9889350.431770 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 32492052
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 32806129
|
||
|
|
* Number of fragmented tasks 8709
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.09951219722629
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1377675694 0.101E-02 0.2637532849 0.0089206755 1371.7141
|
||
|
|
4 -154.1376303995 0.793E-03 0.2629744173 0.0089047046 1646.1629
|
||
|
|
5 -154.1374645698 0.642E-03 0.2620836885 0.0088716489 1861.3348
|
||
|
|
6 -154.1372086770 0.561E-03 0.2603209761 0.0088311325 2138.3403
|
||
|
|
7 -154.1370232326 0.535E-03 0.2597634237 0.0087840561 2317.7453
|
||
|
|
8 -154.1359669030 0.119E-02 0.2537584090 0.0085939343 2546.4569
|
||
|
|
9 -154.1367745246 0.133E-02 0.2581457154 0.0087502689 2785.8424
|
||
|
|
11 -154.1371837539 0.109E-02 0.2599236156 0.0088420331 2860.7822
|
||
|
|
12 -154.1369932287 0.103E-02 0.2587061359 0.0088136151 2981.4965
|
||
|
|
14 -154.1370022737 0.890E-03 0.2593223474 0.0087999529 3255.4274
|
||
|
|
15 -154.1370760873 0.831E-03 0.2596488660 0.0088144100 3321.9447
|
||
|
|
17 -154.1367987325 0.759E-03 0.2579231300 0.0087694927 3336.2484
|
||
|
|
18 -154.1369284618 0.727E-03 0.2587513129 0.0087909118 3461.5373
|
||
|
|
19 -154.1367570330 0.724E-03 0.2577953459 0.0087591286 3597.1244
|
||
|
|
20 -154.1366035762 0.704E-03 0.2567064110 0.0087374811 3762.1834
|
||
|
|
21 -154.1365308398 0.673E-03 0.2561570007 0.0087287417 3789.1177
|
||
|
|
22 -154.1365476298 0.646E-03 0.2562165654 0.0087315035 3893.4842
|
||
|
|
24 -154.1362774514 0.620E-03 0.2548833009 0.0086774652 3918.0875
|
||
|
|
25 -154.1361183374 0.599E-03 0.2538979020 0.0086505073 4055.8807
|
||
|
|
27 -154.1363481050 0.578E-03 0.2551524321 0.0086930593 4164.4929
|
||
|
|
28 -154.1361993974 0.536E-03 0.2543040203 0.0086661840 4324.8537
|
||
|
|
29 -154.1362617570 0.521E-03 0.2546916800 0.0086757182 4456.4827
|
||
|
|
30 -154.1362917037 0.504E-03 0.2548394523 0.0086819803 4622.1413
|
||
|
|
31 -154.1363664571 0.493E-03 0.2553241104 0.0086944863 4629.8310
|
||
|
|
32 -154.1365011738 0.485E-03 0.2560355222 0.0087202363 4756.5990
|
||
|
|
33 -154.1363870645 0.484E-03 0.2553404559 0.0087005283 4806.6423
|
||
|
|
34 -154.1363337730 0.472E-03 0.2551129546 0.0086882656 4861.3121
|
||
|
|
35 -154.1364061850 0.466E-03 0.2556186126 0.0086986562 4918.8935
|
||
|
|
36 -154.1364234442 0.453E-03 0.2556994799 0.0087014728 4921.7925
|
||
|
|
37 -154.1365036808 0.448E-03 0.2562477183 0.0087128372 5035.4831
|
||
|
|
38 -154.1364626583 0.430E-03 0.2559793799 0.0087063505 5063.6820
|
||
|
|
40 -154.1364503971 0.408E-03 0.2559891195 0.0087006421 5123.6589
|
||
|
|
41 -154.1363980744 0.401E-03 0.2557635078 0.0086889846 5204.9784
|
||
|
|
42 -154.1363611862 0.394E-03 0.2556067317 0.0086808269 5293.8373
|
||
|
|
43 -154.1363908484 0.382E-03 0.2557733269 0.0086860184 5398.7474
|
||
|
|
44 -154.1363914100 0.373E-03 0.2557742827 0.0086859104 5424.6586
|
||
|
|
46 -154.1364462820 0.357E-03 0.2562219687 0.0086919443 5451.4029
|
||
|
|
47 -154.1364023767 0.352E-03 0.2559923256 0.0086836786 5562.1965
|
||
|
|
48 -154.1364858988 0.355E-03 0.2564244491 0.0087004545 5588.6885
|
||
|
|
49 -154.1365126796 0.348E-03 0.2566831000 0.0087022873 5618.9185
|
||
|
|
50 -154.1365624981 0.344E-03 0.2569359065 0.0087127769 5652.1578
|
||
|
|
51 -154.1365660645 0.337E-03 0.2569634376 0.0087130915 5731.2246
|
||
|
|
52 -154.1365571326 0.336E-03 0.2568757393 0.0087129063 5744.9497
|
||
|
|
54 -154.1365438252 0.332E-03 0.2568763457 0.0087083849 5839.5334
|
||
|
|
55 -154.1365491608 0.327E-03 0.2568224414 0.0087116967 5930.5885
|
||
|
|
58 -154.1364897012 0.314E-03 0.2565370695 0.0086997922 5938.9676
|
||
|
|
60 -154.1365043750 0.309E-03 0.2566586314 0.0087009940 6024.3409
|
||
|
|
62 -154.1363589776 0.317E-03 0.2558103641 0.0086754624 6089.8584
|
||
|
|
63 -154.1362481870 0.320E-03 0.2551753065 0.0086554045 6102.4559
|
||
|
|
68 -154.1363360859 0.301E-03 0.2557907824 0.0086678169 6176.9972
|
||
|
|
71 -154.1362675932 0.292E-03 0.2553867101 0.0086557688 6214.3159
|
||
|
|
73 -154.1362501307 0.284E-03 0.2553092035 0.0086518674 6263.2556
|
||
|
|
74 -154.1362881486 0.283E-03 0.2554884171 0.0086601478 6270.2509
|
||
|
|
75 -154.1363367215 0.284E-03 0.2557475792 0.0086696759 6312.5760
|
||
|
|
77 -154.1363629707 0.278E-03 0.2558287208 0.0086763363 6364.4388
|
||
|
|
78 -154.1363974105 0.277E-03 0.2560291071 0.0086821735 6396.6036
|
||
|
|
80 -154.1364283758 0.271E-03 0.2561035564 0.0086904710 6419.1604
|
||
|
|
81 -154.1364279772 0.267E-03 0.2560664433 0.0086913147 6443.6174
|
||
|
|
82 -154.1363823377 0.268E-03 0.2558359498 0.0086823446 6487.0499
|
||
|
|
84 -154.1363741440 0.263E-03 0.2557765330 0.0086811915 6526.7388
|
||
|
|
85 -154.1363601668 0.260E-03 0.2557047617 0.0086784131 6556.7766
|
||
|
|
86 -154.1364200138 0.265E-03 0.2559998346 0.0086908232 6599.3015
|
||
|
|
87 -154.1363940394 0.263E-03 0.2558126016 0.0086872028 6603.9677
|
||
|
|
89 -154.1363986959 0.259E-03 0.2557394329 0.0086907870 6636.0055
|
||
|
|
90 -154.1363893967 0.257E-03 0.2557094377 0.0086885570 6686.0490
|
||
|
|
91 -154.1364019400 0.257E-03 0.2557707500 0.0086912368 6692.9288
|
||
|
|
92 -154.1363658272 0.257E-03 0.2555816472 0.0086841731 6732.6207
|
||
|
|
94 -154.1363501704 0.252E-03 0.2554997737 0.0086810194 6750.9006
|
||
|
|
95 -154.1363481999 0.249E-03 0.2554880504 0.0086805007 6757.4984
|
||
|
|
96 -154.1363619552 0.247E-03 0.2555975561 0.0086818004 6805.0315
|
||
|
|
98 -154.1363816461 0.243E-03 0.2556600023 0.0086871312 6818.3043
|
||
|
|
100 -154.1364050588 0.240E-03 0.2557731456 0.0086921355 6857.9501
|
||
|
|
103 -154.1363176027 0.237E-03 0.2553102456 0.0086754066 6986.2938
|
||
|
|
105 -154.1363158011 0.233E-03 0.2552896625 0.0086754744 7010.2634
|
||
|
|
107 -154.1363226476 0.227E-03 0.2553145647 0.0086770742 7021.0515
|
||
|
|
110 -154.1363234185 0.222E-03 0.2553246333 0.0086770076 7037.3864
|
||
|
|
111 -154.1362926828 0.222E-03 0.2551251306 0.0086720484 7122.1213
|
||
|
|
114 -154.1363638296 0.220E-03 0.2555468862 0.0086845555 7160.3263
|
||
|
|
117 -154.1363182896 0.209E-03 0.2552626234 0.0086768797 7185.4644
|
||
|
|
118 -154.1363428099 0.209E-03 0.2553793023 0.0086818398 7271.4201
|
||
|
|
120 -154.1363450081 0.206E-03 0.2554154680 0.0086816564 7277.8769
|
||
|
|
123 -154.1363477528 0.201E-03 0.2554129890 0.0086829392 7310.1789
|
||
|
|
124 -154.1363456605 0.201E-03 0.2553975411 0.0086826096 7356.6422
|
||
|
|
125 -154.1363135658 0.202E-03 0.2552179795 0.0086765780 7374.1677
|
||
|
|
126 -154.1363122213 0.200E-03 0.2551853073 0.0086771062 7425.2547
|
||
|
|
127 -154.1363123678 0.198E-03 0.2552141050 0.0086763366 7436.0944
|
||
|
|
128 -154.1363006173 0.197E-03 0.2551751987 0.0086733958 7442.3229
|
||
|
|
129 -154.1362876277 0.196E-03 0.2550970379 0.0086711907 7501.2091
|
||
|
|
132 -154.1362913367 0.194E-03 0.2551456439 0.0086708841 7517.4045
|
||
|
|
134 -154.1363004454 0.199E-03 0.2552078085 0.0086721744 7535.7609
|
||
|
|
136 -154.1362745856 0.197E-03 0.2550556609 0.0086676084 7565.8855
|
||
|
|
137 -154.1362754948 0.196E-03 0.2550703842 0.0086675993 7608.1143
|
||
|
|
138 -154.1362871121 0.195E-03 0.2551201411 0.0086702110 7632.9479
|
||
|
|
139 -154.1363136490 0.194E-03 0.2552921399 0.0086742401 7664.1684
|
||
|
|
142 -154.1363603499 0.192E-03 0.2555233816 0.0086836631 7703.9509
|
||
|
|
143 -154.1363546107 0.191E-03 0.2555072773 0.0086821106 7717.4205
|
||
|
|
144 -154.1363373311 0.191E-03 0.2554507979 0.0086779016 7723.3153
|
||
|
|
145 -154.1363380005 0.190E-03 0.2554513819 0.0086785897 7730.3951
|
||
|
|
146 -154.1363447868 0.189E-03 0.2554976578 0.0086796612 7758.1766
|
||
|
|
147 -154.1363757751 0.190E-03 0.2556712935 0.0086852162 7817.4053
|
||
|
|
148 -154.1364006699 0.191E-03 0.2557892054 0.0086903430 7828.2160
|
||
|
|
149 -154.1364054296 0.189E-03 0.2558114968 0.0086916134 7838.1147
|
||
|
|
152 -154.1364271288 0.186E-03 0.2559083470 0.0086963321 7925.5594
|
||
|
|
154 -154.1364318287 0.187E-03 0.2559669677 0.0086962589 7929.4446
|
||
|
|
155 -154.1364375835 0.186E-03 0.2559825248 0.0086977834 7996.6175
|
||
|
|
156 -154.1364468748 0.185E-03 0.2560347926 0.0086995341 8020.8479
|
||
|
|
157 -154.1364409452 0.184E-03 0.2559857215 0.0086988257 8043.7995
|
||
|
|
159 -154.1364144410 0.182E-03 0.2558389949 0.0086937843 8060.0449
|
||
|
|
162 -154.1364077921 0.179E-03 0.2558437533 0.0086914854 8074.6605
|
||
|
|
163 -154.1363935086 0.179E-03 0.2557583225 0.0086889514 8119.0756
|
||
|
|
165 -154.1364216628 0.175E-03 0.2559226021 0.0086938378 8137.7214
|
||
|
|
167 -154.1364119948 0.173E-03 0.2558772802 0.0086918984 8145.5111
|
||
|
|
168 -154.1364060570 0.172E-03 0.2558462636 0.0086907953 8181.0247
|
||
|
|
170 -154.1364239743 0.171E-03 0.2560056614 0.0086927011 8214.6648
|
||
|
|
171 -154.1364263302 0.170E-03 0.2560191736 0.0086931651 8241.3165
|
||
|
|
172 -154.1364177558 0.169E-03 0.2559594991 0.0086919268 8255.3839
|
||
|
|
173 -154.1364471746 0.169E-03 0.2561404762 0.0086965486 8256.9294
|
||
|
|
174 -154.1364411729 0.168E-03 0.2561285813 0.0086948392 8277.6804
|
||
|
|
175 -154.1364272768 0.167E-03 0.2560710006 0.0086917748 8337.0065
|
||
|
|
176 -154.1364491126 0.168E-03 0.2561849249 0.0086959487 8339.6085
|
||
|
|
177 -154.1364394870 0.167E-03 0.2561520699 0.0086936697 8375.4336
|
||
|
|
179 -154.1364360711 0.165E-03 0.2561367441 0.0086929102 8379.5907
|
||
|
|
181 -154.1364579907 0.165E-03 0.2562421002 0.0086973765 8407.2260
|
||
|
|
182 -154.1364656564 0.164E-03 0.2562868573 0.0086987177 8435.1283
|
||
|
|
186 -154.1364749321 0.161E-03 0.2563489614 0.0087001018 8490.0559
|
||
|
|
188 -154.1364493965 0.160E-03 0.2561629862 0.0086965989 8512.1771
|
||
|
|
189 -154.1363890910 0.159E-03 0.2558288283 0.0086851728 8520.4301
|
||
|
|
191 -154.1363945629 0.159E-03 0.2558774224 0.0086857519 8625.1400
|
||
|
|
194 -154.1364005682 0.156E-03 0.2559490697 0.0086858030 8657.7821
|
||
|
|
201 -154.1363798843 0.153E-03 0.2559164436 0.0086795489 8691.5321
|
||
|
|
202 -154.1363719518 0.152E-03 0.2558651405 0.0086782779 8736.9291
|
||
|
|
208 -154.1363573547 0.148E-03 0.2557397102 0.0086770192 8738.6338
|
||
|
|
210 -154.1363647405 0.148E-03 0.2557919423 0.0086779694 8805.3185
|
||
|
|
212 -154.1363509882 0.148E-03 0.2557015941 0.0086757594 8819.4318
|
||
|
|
213 -154.1363621337 0.148E-03 0.2557616879 0.0086778446 8829.3199
|
||
|
|
214 -154.1363637462 0.147E-03 0.2557688478 0.0086782132 8851.0886
|
||
|
|
217 -154.1363638943 0.146E-03 0.2557972178 0.0086775506 8874.0199
|
||
|
|
218 -154.1363592957 0.145E-03 0.2557856404 0.0086763960 8952.4334
|
||
|
|
223 -154.1363742066 0.142E-03 0.2558123644 0.0086806357 9012.8794
|
||
|
|
227 -154.1363564373 0.141E-03 0.2557340675 0.0086769146 9078.2099
|
||
|
|
231 -154.1363521146 0.139E-03 0.2556792279 0.0086770244 9096.3447
|
||
|
|
234 -154.1363511362 0.138E-03 0.2556479203 0.0086775238 9106.6487
|
||
|
|
240 -154.1363480978 0.136E-03 0.2556485455 0.0086766200 9143.4473
|
||
|
|
241 -154.1363522992 0.136E-03 0.2556753591 0.0086772593 9205.6582
|
||
|
|
245 -154.1363286100 0.132E-03 0.2555621007 0.0086722008 9267.8814
|
||
|
|
251 -154.1363162724 0.131E-03 0.2554864788 0.0086702952 9304.6964
|
||
|
|
255 -154.1362892417 0.130E-03 0.2553091059 0.0086660316 9334.9126
|
||
|
|
256 -154.1362830602 0.129E-03 0.2552905640 0.0086645222 9349.9982
|
||
|
|
257 -154.1362737851 0.129E-03 0.2552315807 0.0086630688 9353.9057
|
||
|
|
258 -154.1362628230 0.129E-03 0.2551242663 0.0086623364 9373.8802
|
||
|
|
259 -154.1362546217 0.129E-03 0.2550826670 0.0086607380 9388.7394
|
||
|
|
261 -154.1362562366 0.128E-03 0.2550889085 0.0086611279 9397.4184
|
||
|
|
262 -154.1362656066 0.128E-03 0.2551240967 0.0086633378 9401.8630
|
||
|
|
263 -154.1362610550 0.127E-03 0.2550924481 0.0086626843 9446.2635
|
||
|
|
266 -154.1362505346 0.126E-03 0.2550204303 0.0086612081 9485.4117
|
||
|
|
267 -154.1362565584 0.126E-03 0.2550493276 0.0086624218 9509.3475
|
||
|
|
269 -154.1362384365 0.126E-03 0.2549503503 0.0086590321 9534.0220
|
||
|
|
271 -154.1362523771 0.125E-03 0.2550375527 0.0086613329 9545.9606
|
||
|
|
272 -154.1362536137 0.124E-03 0.2550279215 0.0086620799 9580.4257
|
||
|
|
275 -154.1362619519 0.123E-03 0.2550750481 0.0086636338 9590.1277
|
||
|
|
276 -154.1362651216 0.123E-03 0.2550928149 0.0086642398 9616.8618
|
||
|
|
279 -154.1362578004 0.122E-03 0.2550652585 0.0086627055 9634.1645
|
||
|
|
280 -154.1362802137 0.123E-03 0.2552064381 0.0086664141 9638.6475
|
||
|
|
281 -154.1362722634 0.123E-03 0.2551630250 0.0086649095 9708.0485
|
||
|
|
289 -154.1362674250 0.121E-03 0.2551205693 0.0086642457 9726.4641
|
||
|
|
290 -154.1362604656 0.120E-03 0.2550814894 0.0086630441 9738.7364
|
||
|
|
293 -154.1362773023 0.120E-03 0.2551690390 0.0086662757 9740.3844
|
||
|
|
294 -154.1362656308 0.120E-03 0.2550969497 0.0086642673 9833.8645
|
||
|
|
300 -154.1362502395 0.119E-03 0.2549919497 0.0086619522 9837.9764
|
||
|
|
302 -154.1362201480 0.119E-03 0.2548306554 0.0086561478 9841.9240
|
||
|
|
303 -154.1362135023 0.119E-03 0.2547921101 0.0086549423 9867.3469
|
||
|
|
307 -154.1362296272 0.118E-03 0.2548802313 0.0086579208 9933.0019
|
||
|
|
311 -154.1362264867 0.118E-03 0.2548483934 0.0086577537 9962.7794
|
||
|
|
316 -154.1362565582 0.117E-03 0.2550118989 0.0086633283 10008.7072
|
||
|
|
317 -154.1362534746 0.116E-03 0.2549967138 0.0086627060 10037.0520
|
||
|
|
322 -154.1362389880 0.116E-03 0.2549351426 0.0086594724 10057.3496
|
||
|
|
323 -154.1362274551 0.115E-03 0.2548532456 0.0086577890 10068.5195
|
||
|
|
328 -154.1362450378 0.116E-03 0.2549624929 0.0086607142 10105.0664
|
||
|
|
329 -154.1362491185 0.115E-03 0.2549883385 0.0086613779 10174.6505
|
||
|
|
342 -154.1362571340 0.113E-03 0.2550096342 0.0086637573 10184.6104
|
||
|
|
343 -154.1362511771 0.113E-03 0.2549717069 0.0086627515 10240.9705
|
||
|
|
350 -154.1362697751 0.112E-03 0.2550583703 0.0086665812 10251.9963
|
||
|
|
352 -154.1362564492 0.112E-03 0.2549762945 0.0086643397 10297.0521
|
||
|
|
359 -154.1362769756 0.111E-03 0.2550941479 0.0086679797 10329.1135
|
||
|
|
361 -154.1362801493 0.111E-03 0.2551067152 0.0086686754 10354.2565
|
||
|
|
362 -154.1362797083 0.111E-03 0.2551044300 0.0086685553 10366.6830
|
||
|
|
364 -154.1362795794 0.110E-03 0.2551246118 0.0086680340 10369.9080
|
||
|
|
367 -154.1362787059 0.110E-03 0.2551175479 0.0086678960 10424.3862
|
||
|
|
372 -154.1363127340 0.111E-03 0.2553088103 0.0086740317 10425.7688
|
||
|
|
374 -154.1363307578 0.109E-03 0.2554232111 0.0086769054 10447.7841
|
||
|
|
375 -154.1363341775 0.109E-03 0.2554326695 0.0086778579 10478.0310
|
||
|
|
378 -154.1363142699 0.109E-03 0.2553131201 0.0086744301 10484.7729
|
||
|
|
381 -154.1363218589 0.109E-03 0.2553661805 0.0086755677 10517.8325
|
||
|
|
382 -154.1363232209 0.109E-03 0.2553704582 0.0086759791 10532.2225
|
||
|
|
384 -154.1363239018 0.109E-03 0.2553709639 0.0086761504 10539.5633
|
||
|
|
386 -154.1363376100 0.109E-03 0.2554461390 0.0086787542 10599.6286
|
||
|
|
388 -154.1363446229 0.109E-03 0.2554901959 0.0086798276 10617.4299
|
||
|
|
398 -154.1363294049 0.107E-03 0.2554488650 0.0086758993 10626.8296
|
||
|
|
401 -154.1363133555 0.106E-03 0.2553543737 0.0086730761 10636.5574
|
||
|
|
403 -154.1363232664 0.106E-03 0.2554137281 0.0086747938 10662.1651
|
||
|
|
404 -154.1363254228 0.106E-03 0.2554250637 0.0086751668 10682.7177
|
||
|
|
407 -154.1363349103 0.105E-03 0.2554664808 0.0086772204 10697.9536
|
||
|
|
411 -154.1363311252 0.105E-03 0.2554437628 0.0086765734 10731.6440
|
||
|
|
418 -154.1363173977 0.103E-03 0.2553666106 0.0086740064 10767.6399
|
||
|
|
421 -154.1363162738 0.102E-03 0.2553551844 0.0086739525 10777.7043
|
||
|
|
422 -154.1363150451 0.102E-03 0.2553539284 0.0086736059 10870.5366
|
||
|
|
438 -154.1363608773 0.988E-04 0.2556201632 0.0086818046 10887.1221
|
||
|
|
439 -154.1363588017 0.986E-04 0.2555956545 0.0086817865 10923.2264
|
||
|
|
446 -154.1363475725 0.980E-04 0.2555327712 0.0086796982 10960.3094
|
||
|
|
450 -154.1363537546 0.979E-04 0.2555593395 0.0086810090 10985.3282
|
||
|
|
459 -154.1363410567 0.947E-04 0.2555007435 0.0086782874 10992.9418
|
||
|
|
462 -154.1363418361 0.942E-04 0.2555049796 0.0086783869 11023.3896
|
||
|
|
463 -154.1363408575 0.940E-04 0.2554961976 0.0086783268 11066.5218
|
||
|
|
473 -154.1363564490 0.934E-04 0.2555916884 0.0086809512 11088.2008
|
||
|
|
474 -154.1363531493 0.932E-04 0.2555728451 0.0086803932 11100.1226
|
||
|
|
480 -154.1363352261 0.927E-04 0.2554694674 0.0086772209 11125.8636
|
||
|
|
481 -154.1363313972 0.925E-04 0.2554464382 0.0086765696 11142.9429
|
||
|
|
489 -154.1363120306 0.901E-04 0.2553445423 0.0086728959 11191.1306
|
||
|
|
490 -154.1363154821 0.900E-04 0.2553636285 0.0086734984 11274.0257
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 39.358089 GB ] [ VIRT MEM : 50.790268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154999.047112 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31744426
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 39.358089 GB ] [ VIRT MEM : 50.790268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154999.114620 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31744426
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 32001743
|
||
|
|
* Number of fragmented tasks 6894
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.04584285996854
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1181303174 0.192E-02 0.2689933580 0.0095889921 1257.6236
|
||
|
|
4 -154.1180259965 0.131E-02 0.2693583521 0.0095403127 1547.6660
|
||
|
|
5 -154.1181497039 0.998E-03 0.2708497757 0.0095335757 1676.3806
|
||
|
|
6 -154.1183860953 0.847E-03 0.2724416863 0.0095600411 1868.7771
|
||
|
|
7 -154.1192169973 0.112E-02 0.2765120022 0.0097298510 2038.6023
|
||
|
|
8 -154.1188713358 0.101E-02 0.2749906336 0.0096533635 2219.8957
|
||
|
|
9 -154.1187296768 0.902E-03 0.2739546810 0.0096332261 2415.5230
|
||
|
|
10 -154.1187144874 0.809E-03 0.2741753600 0.0096187343 2426.0554
|
||
|
|
11 -154.1185960438 0.738E-03 0.2732488130 0.0096069234 2435.1730
|
||
|
|
12 -154.1183104938 0.731E-03 0.2716913391 0.0095560034 2581.8364
|
||
|
|
13 -154.1183412252 0.671E-03 0.2724289867 0.0095443205 2584.2477
|
||
|
|
14 -154.1181689237 0.600E-03 0.2718370415 0.0095027148 2690.5355
|
||
|
|
15 -154.1179396409 0.615E-03 0.2705931945 0.0094576300 2782.9335
|
||
|
|
17 -154.1178795298 0.550E-03 0.2702620053 0.0094460134 2817.1769
|
||
|
|
18 -154.1178870305 0.538E-03 0.2702865713 0.0094474385 2895.1241
|
||
|
|
19 -154.1178485997 0.510E-03 0.2702312946 0.0094364470 3067.5960
|
||
|
|
20 -154.1178412709 0.484E-03 0.2701313837 0.0094373851 3153.9834
|
||
|
|
21 -154.1180583088 0.500E-03 0.2712420477 0.0094793044 3160.0219
|
||
|
|
23 -154.1179551234 0.500E-03 0.2707342373 0.0094587937 3164.9218
|
||
|
|
24 -154.1179688861 0.459E-03 0.2709634011 0.0094565850 3325.1409
|
||
|
|
27 -154.1182152468 0.466E-03 0.2723804601 0.0095011292 3420.4774
|
||
|
|
28 -154.1181598619 0.444E-03 0.2719270239 0.0094955754 3538.0830
|
||
|
|
29 -154.1181134130 0.431E-03 0.2717318070 0.0094846196 3603.7360
|
||
|
|
30 -154.1180363844 0.423E-03 0.2713525058 0.0094690749 3733.6450
|
||
|
|
31 -154.1181856792 0.436E-03 0.2721201084 0.0094980851 3753.0357
|
||
|
|
32 -154.1181578188 0.413E-03 0.2719139152 0.0094940576 3847.5120
|
||
|
|
33 -154.1181970934 0.402E-03 0.2721302182 0.0095010893 3885.6606
|
||
|
|
34 -154.1182685718 0.389E-03 0.2725166919 0.0095144172 3968.6624
|
||
|
|
36 -154.1183664069 0.383E-03 0.2730282501 0.0095336522 4040.8910
|
||
|
|
38 -154.1184156688 0.364E-03 0.2731822958 0.0095474815 4067.6540
|
||
|
|
39 -154.1182986791 0.374E-03 0.2725468274 0.0095255148 4096.3441
|
||
|
|
41 -154.1182890072 0.356E-03 0.2724629006 0.0095256501 4189.9084
|
||
|
|
42 -154.1182026730 0.358E-03 0.2719546827 0.0095101596 4211.4610
|
||
|
|
43 -154.1182630032 0.352E-03 0.2723267186 0.0095198152 4292.5075
|
||
|
|
44 -154.1182162527 0.347E-03 0.2720751017 0.0095113693 4307.3670
|
||
|
|
45 -154.1181909419 0.340E-03 0.2719969278 0.0095048845 4311.5548
|
||
|
|
46 -154.1181462710 0.337E-03 0.2717041610 0.0094982150 4335.9776
|
||
|
|
47 -154.1181718018 0.330E-03 0.2719031201 0.0095009104 4469.6279
|
||
|
|
49 -154.1180949822 0.317E-03 0.2715237742 0.0094852907 4490.2011
|
||
|
|
50 -154.1180872435 0.310E-03 0.2714631247 0.0094847369 4543.2300
|
||
|
|
55 -154.1180546030 0.284E-03 0.2713163445 0.0094766254 4585.4870
|
||
|
|
56 -154.1180884017 0.281E-03 0.2714516729 0.0094843998 4646.0764
|
||
|
|
62 -154.1180233886 0.253E-03 0.2710336510 0.0094749938 4701.9835
|
||
|
|
65 -154.1179561263 0.241E-03 0.2707921640 0.0094596792 4724.7461
|
||
|
|
67 -154.1179475506 0.234E-03 0.2707654774 0.0094579602 4773.4958
|
||
|
|
69 -154.1178156809 0.246E-03 0.2700684020 0.0094327596 4792.3335
|
||
|
|
73 -154.1177674164 0.236E-03 0.2697865593 0.0094241309 4815.7180
|
||
|
|
74 -154.1177876722 0.234E-03 0.2699010010 0.0094277559 4855.1634
|
||
|
|
76 -154.1177350180 0.233E-03 0.2695436812 0.0094203516 4865.9455
|
||
|
|
77 -154.1177529093 0.231E-03 0.2696522449 0.0094235856 4892.4200
|
||
|
|
78 -154.1177343810 0.229E-03 0.2695512220 0.0094198962 4936.8466
|
||
|
|
80 -154.1177772945 0.225E-03 0.2698437594 0.0094261919 4959.7750
|
||
|
|
81 -154.1177757655 0.224E-03 0.2698605721 0.0094247051 4964.6601
|
||
|
|
82 -154.1178317358 0.228E-03 0.2701948617 0.0094349296 4984.9173
|
||
|
|
83 -154.1178427235 0.226E-03 0.2702089924 0.0094381202 4993.7560
|
||
|
|
84 -154.1178659099 0.224E-03 0.2703528963 0.0094418663 4997.9233
|
||
|
|
85 -154.1178425624 0.223E-03 0.2701884623 0.0094386370 5023.5957
|
||
|
|
86 -154.1178280888 0.220E-03 0.2701203951 0.0094357409 5060.0883
|
||
|
|
87 -154.1178172566 0.218E-03 0.2701741462 0.0094301344 5103.5762
|
||
|
|
89 -154.1177890040 0.215E-03 0.2700110126 0.0094252358 5127.3895
|
||
|
|
91 -154.1177410643 0.214E-03 0.2697269927 0.0094169526 5143.0861
|
||
|
|
92 -154.1177479839 0.211E-03 0.2697813408 0.0094176465 5162.0193
|
||
|
|
93 -154.1177329994 0.210E-03 0.2697223476 0.0094140491 5173.3961
|
||
|
|
94 -154.1177056218 0.209E-03 0.2695827230 0.0094084678 5176.7580
|
||
|
|
96 -154.1177203638 0.208E-03 0.2697162289 0.0094095681 5236.7203
|
||
|
|
98 -154.1176390460 0.216E-03 0.2692601300 0.0093943729 5257.3784
|
||
|
|
103 -154.1176777626 0.207E-03 0.2694507903 0.0094027414 5289.3320
|
||
|
|
104 -154.1177070089 0.205E-03 0.2695601481 0.0094100824 5331.2274
|
||
|
|
105 -154.1177065883 0.203E-03 0.2695464911 0.0094101104 5355.8551
|
||
|
|
107 -154.1177493631 0.202E-03 0.2697667103 0.0094186289 5370.3724
|
||
|
|
109 -154.1177352360 0.195E-03 0.2697488148 0.0094138677 5373.1875
|
||
|
|
111 -154.1176832861 0.196E-03 0.2694486747 0.0094044774 5389.3717
|
||
|
|
112 -154.1176736812 0.194E-03 0.2694207519 0.0094020586 5396.8914
|
||
|
|
113 -154.1176476509 0.195E-03 0.2692705951 0.0093972952 5414.0283
|
||
|
|
114 -154.1176655534 0.194E-03 0.2693584579 0.0094008090 5418.8025
|
||
|
|
115 -154.1176755240 0.192E-03 0.2694302236 0.0094023472 5461.8430
|
||
|
|
117 -154.1176625658 0.190E-03 0.2693176483 0.0094009361 5469.2819
|
||
|
|
118 -154.1176393758 0.190E-03 0.2691634756 0.0093973950 5493.5441
|
||
|
|
120 -154.1176044357 0.190E-03 0.2689570982 0.0093913516 5495.6541
|
||
|
|
122 -154.1175829966 0.188E-03 0.2688314924 0.0093874435 5556.4453
|
||
|
|
123 -154.1175666168 0.187E-03 0.2687424279 0.0093841967 5575.6093
|
||
|
|
124 -154.1175563282 0.188E-03 0.2687146598 0.0093813199 5603.0040
|
||
|
|
125 -154.1175779345 0.188E-03 0.2688506021 0.0093848269 5643.2952
|
||
|
|
128 -154.1175677900 0.184E-03 0.2688123368 0.0093826152 5665.2429
|
||
|
|
131 -154.1175683407 0.180E-03 0.2688456156 0.0093817111 5696.1738
|
||
|
|
134 -154.1175441688 0.176E-03 0.2686686023 0.0093785885 5742.5790
|
||
|
|
135 -154.1175537192 0.175E-03 0.2687343673 0.0093799359 5749.8001
|
||
|
|
137 -154.1175812669 0.177E-03 0.2688884242 0.0093851297 5805.4621
|
||
|
|
143 -154.1175808963 0.172E-03 0.2690067678 0.0093818686 5885.2480
|
||
|
|
146 -154.1176344047 0.171E-03 0.2693321963 0.0093909605 5898.7941
|
||
|
|
148 -154.1176149334 0.170E-03 0.2692149504 0.0093876667 5949.9075
|
||
|
|
150 -154.1176066880 0.168E-03 0.2691498973 0.0093866083 5961.4030
|
||
|
|
152 -154.1176182328 0.169E-03 0.2692258002 0.0093885084 5986.7733
|
||
|
|
153 -154.1176170745 0.168E-03 0.2692033154 0.0093886733 6001.4699
|
||
|
|
154 -154.1176470964 0.170E-03 0.2693875169 0.0093936339 6007.4297
|
||
|
|
155 -154.1176282432 0.170E-03 0.2692861924 0.0093899297 6024.8380
|
||
|
|
156 -154.1176254376 0.168E-03 0.2692596295 0.0093896813 6064.5224
|
||
|
|
158 -154.1176369148 0.167E-03 0.2693248037 0.0093916434 6066.0960
|
||
|
|
159 -154.1176274334 0.166E-03 0.2692628473 0.0093901382 6074.4520
|
||
|
|
160 -154.1176180200 0.165E-03 0.2691937400 0.0093889123 6078.3326
|
||
|
|
161 -154.1176244687 0.164E-03 0.2692330332 0.0093900601 6080.1483
|
||
|
|
162 -154.1176233965 0.163E-03 0.2692027124 0.0093905683 6104.5092
|
||
|
|
165 -154.1176406264 0.162E-03 0.2693163471 0.0093932339 6146.9833
|
||
|
|
168 -154.1176705724 0.163E-03 0.2694636221 0.0093995427 6157.4543
|
||
|
|
169 -154.1176593485 0.162E-03 0.2694070898 0.0093972917 6165.6871
|
||
|
|
170 -154.1176588137 0.161E-03 0.2694036207 0.0093971320 6233.4261
|
||
|
|
172 -154.1176541191 0.160E-03 0.2693865262 0.0093958300 6246.4975
|
||
|
|
174 -154.1176285207 0.159E-03 0.2692707902 0.0093904381 6260.7711
|
||
|
|
175 -154.1176515667 0.159E-03 0.2694257168 0.0093939673 6293.6772
|
||
|
|
176 -154.1176473300 0.158E-03 0.2694042259 0.0093930337 6308.4610
|
||
|
|
180 -154.1176579279 0.155E-03 0.2694508764 0.0093952613 6309.5696
|
||
|
|
181 -154.1176563049 0.154E-03 0.2694440930 0.0093949633 6357.2499
|
||
|
|
182 -154.1176490326 0.154E-03 0.2694151195 0.0093932790 6369.0678
|
||
|
|
188 -154.1176338212 0.149E-03 0.2694282409 0.0093875526 6404.1712
|
||
|
|
191 -154.1176151463 0.148E-03 0.2693344759 0.0093837072 6462.4711
|
||
|
|
194 -154.1175923759 0.146E-03 0.2691928069 0.0093797911 6510.3509
|
||
|
|
202 -154.1175791040 0.143E-03 0.2691457248 0.0093764727 6515.9461
|
||
|
|
205 -154.1175675373 0.141E-03 0.2690830352 0.0093742811 6555.7972
|
||
|
|
207 -154.1175702288 0.140E-03 0.2691213544 0.0093741438 6596.4351
|
||
|
|
214 -154.1175694322 0.137E-03 0.2691445037 0.0093730133 6601.9994
|
||
|
|
215 -154.1175660859 0.136E-03 0.2691250724 0.0093723803 6653.0845
|
||
|
|
216 -154.1175560105 0.136E-03 0.2690534867 0.0093709208 6656.0910
|
||
|
|
218 -154.1175638310 0.135E-03 0.2691006709 0.0093723880 6666.3792
|
||
|
|
220 -154.1175552886 0.134E-03 0.2690664832 0.0093705436 6692.9276
|
||
|
|
222 -154.1175552108 0.134E-03 0.2690681431 0.0093705948 6696.7109
|
||
|
|
224 -154.1175856197 0.134E-03 0.2692068472 0.0093770988 6748.1406
|
||
|
|
229 -154.1175657129 0.133E-03 0.2691433303 0.0093720846 6766.2956
|
||
|
|
230 -154.1175780820 0.133E-03 0.2692048844 0.0093745266 6783.6543
|
||
|
|
232 -154.1175516063 0.132E-03 0.2690403655 0.0093701780 6788.8111
|
||
|
|
234 -154.1175577832 0.132E-03 0.2690779140 0.0093712761 6811.3553
|
||
|
|
239 -154.1175594313 0.133E-03 0.2690656381 0.0093722415 6816.4914
|
||
|
|
241 -154.1175478200 0.132E-03 0.2689993220 0.0093701271 6861.3049
|
||
|
|
244 -154.1175465126 0.131E-03 0.2689835847 0.0093701055 6894.6520
|
||
|
|
250 -154.1175143595 0.129E-03 0.2687818671 0.0093648474 6905.7995
|
||
|
|
251 -154.1175222315 0.129E-03 0.2688223219 0.0093664408 6933.9270
|
||
|
|
257 -154.1175132660 0.130E-03 0.2687773137 0.0093647292 6971.9372
|
||
|
|
259 -154.1175072695 0.129E-03 0.2687754592 0.0093626725 6982.1772
|
||
|
|
263 -154.1174893959 0.128E-03 0.2686778968 0.0093593651 6990.7213
|
||
|
|
264 -154.1174844905 0.128E-03 0.2686463867 0.0093586102 7044.2474
|
||
|
|
266 -154.1174802297 0.127E-03 0.2686372887 0.0093574089 7069.4956
|
||
|
|
270 -154.1174839554 0.127E-03 0.2686579467 0.0093583586 7086.9492
|
||
|
|
272 -154.1174799875 0.125E-03 0.2686306698 0.0093578126 7093.0019
|
||
|
|
275 -154.1174814969 0.124E-03 0.2686419738 0.0093580346 7144.6273
|
||
|
|
281 -154.1174657041 0.123E-03 0.2685309683 0.0093558620 7159.1694
|
||
|
|
287 -154.1174268985 0.122E-03 0.2683271122 0.0093481675 7186.0213
|
||
|
|
288 -154.1174278998 0.121E-03 0.2683297282 0.0093483880 7201.9869
|
||
|
|
290 -154.1174322592 0.120E-03 0.2683528920 0.0093492232 7251.2169
|
||
|
|
294 -154.1174379323 0.119E-03 0.2683878272 0.0093500102 7254.4779
|
||
|
|
299 -154.1174200585 0.118E-03 0.2682890096 0.0093466354 7261.2694
|
||
|
|
300 -154.1174151644 0.118E-03 0.2682541577 0.0093458913 7282.6595
|
||
|
|
306 -154.1174037436 0.116E-03 0.2682080208 0.0093433475 7315.6430
|
||
|
|
307 -154.1174012463 0.115E-03 0.2681877411 0.0093430489 7340.7850
|
||
|
|
310 -154.1174146358 0.115E-03 0.2682795324 0.0093449974 7353.3192
|
||
|
|
311 -154.1174053502 0.115E-03 0.2682195808 0.0093434815 7356.8639
|
||
|
|
314 -154.1173917480 0.115E-03 0.2681506722 0.0093407206 7370.7712
|
||
|
|
316 -154.1173879073 0.114E-03 0.2681314793 0.0093399128 7398.8558
|
||
|
|
322 -154.1174078384 0.113E-03 0.2682791688 0.0093423912 7408.6659
|
||
|
|
324 -154.1174078336 0.112E-03 0.2682781051 0.0093423893 7453.6841
|
||
|
|
325 -154.1174171167 0.112E-03 0.2683289848 0.0093441784 7456.4753
|
||
|
|
329 -154.1174236882 0.111E-03 0.2683685474 0.0093452618 7494.0663
|
||
|
|
331 -154.1174268214 0.111E-03 0.2683854370 0.0093458614 7495.2441
|
||
|
|
340 -154.1174230488 0.109E-03 0.2683671054 0.0093449207 7497.3971
|
||
|
|
342 -154.1174151374 0.108E-03 0.2683234094 0.0093433921 7520.9562
|
||
|
|
346 -154.1174368323 0.109E-03 0.2684335050 0.0093476890 7561.2484
|
||
|
|
347 -154.1174405739 0.108E-03 0.2684587085 0.0093482040 7580.1830
|
||
|
|
350 -154.1174349406 0.107E-03 0.2684422432 0.0093467818 7616.0336
|
||
|
|
356 -154.1174484643 0.108E-03 0.2685126761 0.0093494486 7619.7290
|
||
|
|
357 -154.1174365336 0.108E-03 0.2684408636 0.0093474025 7653.9203
|
||
|
|
369 -154.1174270880 0.106E-03 0.2684186785 0.0093448026 7660.2401
|
||
|
|
371 -154.1174235779 0.105E-03 0.2684047273 0.0093440407 7670.7610
|
||
|
|
374 -154.1174428120 0.105E-03 0.2685060318 0.0093478577 7721.9846
|
||
|
|
379 -154.1174409662 0.104E-03 0.2684803508 0.0093481169 7744.8692
|
||
|
|
386 -154.1174412287 0.103E-03 0.2684647635 0.0093485558 7757.8049
|
||
|
|
387 -154.1174467261 0.103E-03 0.2685018887 0.0093493787 7767.1363
|
||
|
|
388 -154.1174607374 0.103E-03 0.2685742931 0.0093521233 7824.1108
|
||
|
|
402 -154.1174519742 0.103E-03 0.2685729920 0.0093492182 7853.0307
|
||
|
|
403 -154.1174559065 0.103E-03 0.2685978636 0.0093498486 7884.6313
|
||
|
|
406 -154.1174442527 0.102E-03 0.2685365118 0.0093475512 7889.7374
|
||
|
|
414 -154.1174377111 0.101E-03 0.2685152631 0.0093458795 7892.6896
|
||
|
|
420 -154.1174270002 0.100E-03 0.2684550613 0.0093439922 7944.1889
|
||
|
|
430 -154.1174038011 0.991E-04 0.2683224609 0.0093397065 7989.5987
|
||
|
|
437 -154.1173872320 0.970E-04 0.2682099068 0.0093372806 8004.9288
|
||
|
|
438 -154.1173895433 0.968E-04 0.2682234571 0.0093376719 8086.8141
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 60761824
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.050261 1.112689 0.8557147
|
||
|
|
# Total weight 1.054844 1.161779 0.8557147
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 34.877556 GB ] [ VIRT MEM : 46.376587 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 163261.215026 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 34566369
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 34.877556 GB ] [ VIRT MEM : 46.376587 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 163261.286344 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 34566369
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8172078 1.040904 1.175593
|
||
|
|
# Total weight 0.8207735 1.086827 1.175593
|
||
|
|
* Correlation ratio 0.9258613979587014
|
||
|
|
|
||
|
|
Summary at N_det = 35080856
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
State 1 State 2 State 3
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
# E -154.15016584 -154.09041919 -154.06860265
|
||
|
|
# Excit. (au) 0.00000000 0.05974665 0.08156319
|
||
|
|
# Excit. (eV) 0.00000000 1.62578969 2.21944836
|
||
|
|
# PT2 -0.04447057 0.00008514 -0.04595023 0.00008748 -0.04873570 0.00009336
|
||
|
|
# rPT2 -0.04410356 0.00008444 -0.04555467 0.00008672 -0.04828523 0.00009250
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19463641 0.00008514 -154.13636943 0.00008748 -154.11733835 0.00009336
|
||
|
|
# E+rPT2 -154.19426940 0.00008444 -154.13597386 0.00008672 -154.11688787 0.00009250
|
||
|
|
# Excit. (au) 0.00000000 0.00012041 0.05826698 0.00012207 0.07729806 0.00012635
|
||
|
|
# Excit. (eV) 0.00000000 0.00327652 1.58552594 0.00332175 2.10338808 0.00343828
|
||
|
|
# ============ ============================= ============================= =============================
|
||
|
|
|
||
|
|
N_det = 35080856
|
||
|
|
N_states = 3
|
||
|
|
N_sop = 1221321
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.275358407431109E-012
|
||
|
|
E = -154.150165838028
|
||
|
|
Variance = 0.249706907676530
|
||
|
|
PT norm = 9.122193981354706E-002
|
||
|
|
PT2 = -4.447056857130906E-002
|
||
|
|
rPT2 = -4.410356331382111E-002
|
||
|
|
E+PT2 = -154.194636406599 +/- 8.514254782265621E-005
|
||
|
|
E+rPT2 = -154.194269401341 +/- 8.443988618169410E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.385574029312458E-011
|
||
|
|
E = -154.090419191763
|
||
|
|
Variance = 0.255667163200336
|
||
|
|
PT norm = 9.318388614478440E-002
|
||
|
|
PT2 = -4.595023351153044E-002
|
||
|
|
rPT2 = -4.555467151880979E-002
|
||
|
|
E+PT2 = -154.136369425275 +/- 8.747740338927331E-005
|
||
|
|
E+rPT2 = -154.135973863282 +/- 8.672435529009432E-005
|
||
|
|
|
||
|
|
* State 3
|
||
|
|
< S^2 > = 2.158476510164242E-010
|
||
|
|
E = -154.068602646179
|
||
|
|
Variance = 0.267894806823281
|
||
|
|
PT norm = 9.658923873944200E-002
|
||
|
|
PT2 = -4.873570388692117E-002
|
||
|
|
rPT2 = -4.828522776991686E-002
|
||
|
|
E+PT2 = -154.117338350066 +/- 9.336051757711196E-005
|
||
|
|
E+rPT2 = -154.116887873949 +/- 9.249756331390420E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.974664626404547E-002 1.62578968947886
|
||
|
|
Delta E = 8.156319184837457E-002 2.21944836471722
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.826698132382409E-002 1.58552593989426
|
||
|
|
Delta E = 7.729805653276245E-002 2.10338807591525
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.829553805907040E-002 1.58630300854383
|
||
|
|
Delta E = 7.738152739227644E-002 2.10565943458147
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -557.223959585928
|
||
|
|
Vee = 149.368208734273
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.255765406583
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.952553108641
|
||
|
|
Vee = 149.214237918871
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.198076390962
|
||
|
|
|
||
|
|
State 3
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.721419663926
|
||
|
|
Vee = 149.112490283814
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.090507126888
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0537 -154.19931158
|
||
|
|
-0.0611 -154.19975351
|
||
|
|
-0.0693 -154.20011275
|
||
|
|
-0.0766 -154.20027625
|
||
|
|
-0.0806 -154.20094717
|
||
|
|
-0.1113 -154.20187529
|
||
|
|
-0.1153 -154.20409735
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0547 -154.14264644 0.05666514 1.54193765
|
||
|
|
-0.0618 -154.14147887 0.05827464 1.58573432
|
||
|
|
-0.0683 -154.14132134 0.05879141 1.59979638
|
||
|
|
-0.0743 -154.14126826 0.05900800 1.60569002
|
||
|
|
-0.0783 -154.14126986 0.05967731 1.62390303
|
||
|
|
-0.0936 -154.15954851 0.04232678 1.15177077
|
||
|
|
-0.1465 -154.13808663 0.06601072 1.79624398
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
State 3
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0545 -154.12523221 0.07407937 2.01580315
|
||
|
|
-0.0602 -154.12271167 0.07704184 2.09641618
|
||
|
|
-0.0658 -154.12188577 0.07822698 2.12866532
|
||
|
|
-0.0744 -154.12167337 0.07860289 2.13889436
|
||
|
|
-0.0877 -154.12136163 0.07958554 2.16563367
|
||
|
|
-0.1220 -154.10694625 0.09492905 2.58315193
|
||
|
|
-0.1547 -154.11730820 0.08678915 2.36165407
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 3042799
|
||
|
|
* Number of unique alpha determinants 3042799
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.264107 GB ] [ VIRT MEM : 65.904980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 191083.503843 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 90027080
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 114.9681293666363
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1069947172 0.021636 0.199E-01 -154.0405957114 0.022726 0.256E-01 -153.9741173267 0.051516 0.424E-01
|
||
|
|
2 -154.1557278470 0.001720 0.371E-02 -154.0952335696 0.002030 0.362E-02 -154.0684024193 0.004937 0.311E-02
|
||
|
|
3 -154.1603499930 0.000424 0.449E-03 -154.1008587006 0.000385 0.491E-03 -154.0765439323 0.000965 0.475E-03
|
||
|
|
4 -154.1611916053 0.000111 0.773E-04 -154.1017347414 0.000075 0.981E-04 -154.0775997934 0.000242 0.967E-04
|
||
|
|
5 -154.1613677973 0.000028 0.170E-04 -154.1018980578 0.000016 0.184E-04 -154.0777881739 0.000057 0.197E-04
|
||
|
|
6 -154.1614096836 0.000008 0.450E-05 -154.1019336333 0.000004 0.362E-05 -154.0778264806 0.000019 0.387E-05
|
||
|
|
7 -154.1614220309 0.000003 0.141E-05 -154.1019418369 0.000001 0.745E-06 -154.0778353792 0.000008 0.983E-06
|
||
|
|
8 -154.1614261649 0.000001 0.477E-06 -154.1019438151 0.000000 0.198E-06 -154.0778377441 0.000006 0.305E-06
|
||
|
|
9 -154.1614275711 0.000000 0.159E-06 -154.1019443342 0.000000 0.513E-07 -154.0778384813 0.000005 0.148E-06
|
||
|
|
10 -154.1614280288 0.000000 0.465E-07 -154.1019444799 0.000000 0.150E-07 -154.0778386438 0.000002 0.189E-06
|
||
|
|
11 -154.1614281634 0.000000 0.120E-07 -154.1019445206 0.000000 0.418E-08 -154.0778387357 0.000000 0.657E-07
|
||
|
|
12 -154.1614281989 0.000000 0.300E-08 -154.1019445317 0.000000 0.109E-08 -154.0778388213 0.000000 0.134E-07
|
||
|
|
1 -154.1614281989 0.000000 0.300E-08 -154.1019445316 0.000000 0.109E-08 -154.0778388213 0.000000 0.134E-07
|
||
|
|
2 -154.1614282058 0.000000 0.108E-08 -154.1019445340 0.000000 0.465E-09 -154.0778388477 0.000000 0.491E-08
|
||
|
|
3 -154.1614282089 0.000000 0.335E-09 -154.1019445353 0.000000 0.183E-09 -154.0778388586 0.000000 0.225E-08
|
||
|
|
4 -154.1614282098 0.000000 0.103E-09 -154.1019445358 0.000000 0.737E-10 -154.0778388608 0.000000 0.167E-08
|
||
|
|
5 -154.1614282101 0.000000 0.305E-10 -154.1019445360 0.000000 0.247E-10 -154.0778388616 0.000000 0.699E-09
|
||
|
|
6 -154.1614282102 0.000000 0.921E-11 -154.1019445360 0.000000 0.807E-11 -154.0778388621 0.000000 0.414E-09
|
||
|
|
7 -154.1614282102 0.000000 0.287E-11 -154.1019445361 0.000000 0.227E-11 -154.0778388626 0.000000 0.670E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 144.143730 GB ] [ VIRT MEM : 155.786831 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 732587.175327 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 53.592121 GB ] [ VIRT MEM : 65.234077 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 732598.424516 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1614282102392
|
||
|
|
* S^2 of state 1 0.5276314073874413E-11
|
||
|
|
* Energy of state 2 -154.1019445360519
|
||
|
|
* S^2 of state 2 0.7784424593469409E-11
|
||
|
|
* Energy of state 3 -154.0778388625733
|
||
|
|
* S^2 of state 3 0.1484694276484318E-09
|
||
|
|
* Saved determinants 90027080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8172078 1.040904 1.175593
|
||
|
|
# Total weight 0.8265103 1.093972 1.175593
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.828949 GB ] [ VIRT MEM : 58.985630 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 734404.469732 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 88603493
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.828949 GB ] [ VIRT MEM : 58.985630 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 734404.667481 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 88603493
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1614282102392
|
||
|
|
* PT2 Energy denominator -154.1019445360519
|
||
|
|
* PT2 Energy denominator -154.0778388625733
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 100.860828 GB ] [ VIRT MEM : 107.409294 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 734513.743709 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83087234
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 100.860828 GB ] [ VIRT MEM : 107.409294 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 734513.921261 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83087234
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 83385013
|
||
|
|
* Number of fragmented tasks 8128
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 50.00363021783531
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|