5430 lines
292 KiB
Plaintext
5430 lines
292 KiB
Plaintext
Date: 17/03/2021 09:02:06
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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://172.28.0.54:41279
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011967 s ] [ CPU TIME: 2.918293 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023113 s ] [ CPU TIME: 3.663130 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055088 s ] [ CPU TIME: 5.862508 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056711 s ] [ CPU TIME: 5.973975 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062709 s ] [ CPU TIME: 6.352107 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065605 s ] [ CPU TIME: 6.540861 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069946 s ] [ CPU TIME: 6.789376 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073863 s ] [ CPU TIME: 7.017322 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077709 s ] [ CPU TIME: 7.274167 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078674 s ] [ CPU TIME: 7.340524 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021980 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.152100 s ] [ CPU TIME: 11.144233 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022129 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155179 s ] [ CPU TIME: 11.345315 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158351 s ] [ CPU TIME: 11.552311 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022152 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160935 s ] [ CPU TIME: 11.720190 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 : 244.073244094849 MB
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Number of AO integrals : 21361963
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cpu time : 431.024634000000 s
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wall time : 7.42402696609497 s ( x 58.0580641703567 )
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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 : 0.253811 GB ] [ VIRT MEM : 5.398899 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.539009 s ] [ CPU TIME: 438.902285 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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3.676471 % in 4.96742296218872 s 304.694988250732 MB
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75.73529 % in 7.41774010658264 s 354.363681793213 MB
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Molecular integrals provided:
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Size of MO map 353.918697357178 MB
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Number of MO integrals: 18465381
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cpu time : 534.920354000000 s
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wall time : 9.49024510383606 s ( x 56.3652833143139 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.169258 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.995209 s ] [ CPU TIME: 973.435700 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.169258 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.996561 s ] [ CPU TIME: 973.529490 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.170742 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.000375 s ] [ CPU TIME: 973.793573 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.170742 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.000967 s ] [ CPU TIME: 973.834858 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.173759 GB ] [ VIRT MEM : 6.373108 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.008124 s ] [ CPU TIME: 974.332279 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.173889 GB ] [ VIRT MEM : 6.373108 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.034023 s ] [ CPU TIME: 976.094310 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.173889 GB ] [ VIRT MEM : 6.373108 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.034712 s ] [ CPU TIME: 976.143371 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.174137 GB ] [ VIRT MEM : 6.376095 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.035932 s ] [ CPU TIME: 976.220661 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.038058 s ] [ CPU TIME: 976.364730 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.038725 s ] [ CPU TIME: 976.412287 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.039894 s ] [ CPU TIME: 976.492843 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.040476 s ] [ CPU TIME: 976.535121 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.087849 GB ] [ VIRT MEM : 8.292130 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.201959 s ] [ CPU TIME: 1042.995949 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.087849 GB ] [ VIRT MEM : 8.292130 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.203899 s ] [ CPU TIME: 1043.000558 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089695 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.222402 s ] [ CPU TIME: 1044.156725 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089695 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.223327 s ] [ CPU TIME: 1044.218335 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089695 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.229614 s ] [ CPU TIME: 1044.626547 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.231149 s ] [ CPU TIME: 1044.731207 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.238921 s ] [ CPU TIME: 1045.257712 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.239534 s ] [ CPU TIME: 1045.300746 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.240383 s ] [ CPU TIME: 1045.358317 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.241218 s ] [ CPU TIME: 1045.414464 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.241487 s ] [ CPU TIME: 1045.433580 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 : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.242314 s ] [ CPU TIME: 1045.489571 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.095737 GB ] [ VIRT MEM : 8.366745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.251183 s ] [ CPU TIME: 1046.097404 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 3.095737 GB ] [ VIRT MEM : 8.366745 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.251802 s ] [ CPU TIME: 1046.140622 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 3.095966 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.252813 s ] [ CPU TIME: 1046.194119 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.095966 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.253877 s ] [ CPU TIME: 1046.266399 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.096203 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.256560 s ] [ CPU TIME: 1046.452867 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.096375 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.257059 s ] [ CPU TIME: 1046.487817 s ] <<<<< ..
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* Energy of state 1 -153.6042928164609
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* S^2 of state 1 0.000000000000000
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 3.096375 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.260437 s ] [ CPU TIME: 1046.722673 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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# Total weight 1.000000 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.096375 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.261273 s ] [ CPU TIME: 1046.780860 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 3.096611 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.262613 s ] [ CPU TIME: 1046.874151 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.096611 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.262974 s ] [ CPU TIME: 1046.899431 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 3.096611 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.263249 s ] [ CPU TIME: 1046.919041 s ] <<<<< ..
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* Number of selectors 1
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* Number of comb teeth 1
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* Number of core MOs 4
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -153.6042928164609
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* PT2 Energy denominator 99.44981960704467
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* Estimated memory/thread (Gb) 0.1490116119384766E-06
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* Number of virtual MOs 0
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* Number of active MOs 124
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.099125 GB ] [ VIRT MEM : 8.386551 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.291741 s ] [ CPU TIME: 1048.251714 s ] <<<<< ..
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n_d = 4
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 3.099583 GB ] [ VIRT MEM : 8.386551 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.224717 s ] [ CPU TIME: 1061.935506 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.099583 GB ] [ VIRT MEM : 8.386551 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.230966 s ] [ CPU TIME: 1062.373535 s ] <<<<< ..
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* Number of generators 1
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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* Saved determinants 5
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* Number of unique beta determinants 4
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* Number of unique alpha determinants 4
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Using pt2-matching weight in selection
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# PT2 weight 1.500000 0.5000000
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# Total weight 1.500000 5.0000001E+19
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.. >>>>> [ RES MEM : 3.099770 GB ] [ VIRT MEM : 8.386559 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.307459 s ] [ CPU TIME: 1067.777284 s ] <<<<< ..
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* Number of selectors 1
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Using pt2-matching weight in selection
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# PT2 weight 2.250000 0.2500000
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# Total weight 2.250000 2.5000001E+19
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* Correlation ratio 0.3752943182794646E-10
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Summary at N_det = 5
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-----------------------------------
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# ============ ============================= =============================
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State 1 State 2
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# ============ ============================= =============================
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# E -153.60429282 99.44981961
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# Excit. (au) 0.00000000 253.05411242
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# Excit. (eV) 0.00000000 6885.95582487
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# PT2 -0.62459068 0.00000000 0.00000000 0.00000000
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# rPT2 -0.47711026 0.00000000 0.00000000 0.00000000
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#
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# E+PT2 -154.22888349 0.00000000 99.44981961 0.00000000
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# E+rPT2 -154.08140308 0.00000000 99.44981961 0.00000000
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# Excit. (au) 0.00000000 0.00000000 253.67870310 0.00000000
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# Excit. (eV) 0.00000000 0.00000000 6902.95180954 0.00000000
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# ============ ============================= =============================
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N_det = 5
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N_states = 2
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N_sop = 4
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* State 1
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< S^2 > = 0.000000000000000E+000
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|
E = -153.604292816461
|
|
Variance = 1.61177584004640
|
|
PT norm = 0.555978251510323
|
|
PT2 = -0.624590677696844
|
|
rPT2 = -0.477110259024731
|
|
E+PT2 = -154.228883494158 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.081403075486 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = 99.4498196070447
|
|
Variance = 0.000000000000000E+000
|
|
PT norm = 0.000000000000000E+000
|
|
PT2 = 0.000000000000000E+000
|
|
rPT2 = 0.000000000000000E+000
|
|
E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000
|
|
E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 253.054112423506 6885.95582487016
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 253.678703101202 6902.95180953943
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 253.531222682530 6898.93866137012
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.099770 GB ] [ VIRT MEM : 8.386559 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.309273 s ] [ CPU TIME: 1067.905882 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 = -556.126421310950
|
|
Vee = 149.613518118461
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.458790768984
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = 0.000000000000000E+000
|
|
Vee = 0.000000000000000E+000
|
|
Vecp = 0.000000000000000E+000
|
|
T = 0.000000000000000E+000
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.129471 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.339089 s ] [ CPU TIME: 1070.000375 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.129471 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.342565 s ] [ CPU TIME: 1070.234496 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.129471 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.345822 s ] [ CPU TIME: 1070.458127 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.129707 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.368746 s ] [ CPU TIME: 1072.053476 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6177995033882
|
|
* S^2 of state 1 0.4425115247837267E-26
|
|
* Energy of state 2 -153.0423708202827
|
|
* S^2 of state 2 0.2131502165907174E-25
|
|
* Saved determinants 5
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 4
|
|
* Number of unique alpha determinants 4
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.250000 0.2500000
|
|
# Total weight 2.250000 0.2674125
|
|
|
|
.. >>>>> [ RES MEM : 3.129868 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.418167 s ] [ CPU TIME: 1075.538286 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 3.129868 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.418449 s ] [ CPU TIME: 1075.559039 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6177995033882
|
|
* PT2 Energy denominator -153.0423708202827
|
|
|
|
.. >>>>> [ RES MEM : 3.134144 GB ] [ VIRT MEM : 8.426235 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.426288 s ] [ CPU TIME: 1076.113691 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 3.134144 GB ] [ VIRT MEM : 8.426235 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.426562 s ] [ CPU TIME: 1076.133746 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1767152678221464E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
4 -154.2161405892 0.00 1.5910630267 0.2800772669 0.4399
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.136349 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.885345 s ] [ CPU TIME: 1091.695649 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 3.136349 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.885612 s ] [ CPU TIME: 1091.698310 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1767152678221464E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
4 -153.8631696427 0.00 1.7890964854 2.7865140808 0.4432
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 7
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.250000 0.2500000
|
|
# Total weight 2.250000 0.2674125
|
|
|
|
.. >>>>> [ RES MEM : 3.136395 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.347175 s ] [ CPU TIME: 1107.384816 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 3.136395 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.347450 s ] [ CPU TIME: 1107.405446 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.1337063
|
|
* Correlation ratio 0.2808437465501514E-01
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.61779950 -153.04237082
|
|
# Excit. (au) 0.00000000 0.57542868
|
|
# Excit. (eV) 0.00000000 15.65821813
|
|
# PT2 -0.59834109 0.00000000 -0.82079882 0.00000000
|
|
# rPT2 -0.46742576 0.00000000 -0.21676899 0.00000000
|
|
#
|
|
# E+PT2 -154.21614059 0.00000000 -153.86316964 0.00000000
|
|
# E+rPT2 -154.08522526 0.00000000 -153.25913981 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.35297095 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 9.60483243 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 5
|
|
N_states = 2
|
|
N_sop = 4
|
|
|
|
* State 1
|
|
< S^2 > = 4.425115247837267E-027
|
|
E = -153.617799503388
|
|
Variance = 1.59106302666148
|
|
PT norm = 0.529223267570346
|
|
PT2 = -0.598341085777198
|
|
rPT2 = -0.467425757203339
|
|
E+PT2 = -154.216140589165 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.085225260592 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 2.131502165907174E-026
|
|
E = -153.042370820283
|
|
Variance = 1.78909648544983
|
|
PT norm = 1.66928550009647
|
|
PT2 = -0.820798822407220
|
|
rPT2 = -0.216768987222886
|
|
E+PT2 = -153.863169642690 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.259139807506 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.575428683105486 15.6582181347689
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.352970946475463 9.60483242740171
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.826085453085938 22.4789389235361
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.084149173658
|
|
Vee = 149.552205739253
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.464324323973
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -554.202136048535
|
|
Vee = 148.069412865241
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.640532755966
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4771 -154.26970432
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
0.0000 99.44981961 253.71952393 6904.06260117
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.136414 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.404568 s ] [ CPU TIME: 1111.420823 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6198423947213
|
|
* S^2 of state 1 0.6011514528236719E-26
|
|
* Energy of state 2 -153.1101789778128
|
|
* S^2 of state 2 0.6153115060723891E-26
|
|
* Saved determinants 9
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 7
|
|
* Number of unique alpha determinants 7
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.3774428
|
|
|
|
.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.501002 s ] [ CPU TIME: 1118.226907 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.501282 s ] [ CPU TIME: 1118.247303 s ] <<<<< ..
|
|
|
|
* Number of selectors 9
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6198423947213
|
|
* PT2 Energy denominator -153.1101789778128
|
|
|
|
.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.505203 s ] [ CPU TIME: 1118.524584 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.505476 s ] [ CPU TIME: 1118.544459 s ] <<<<< ..
|
|
|
|
* Number of selectors 9
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 9
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1771538492292166E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
8 -154.2149245757 0.00 1.5885579452 0.2791103803 0.4494
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.971693 s ] [ CPU TIME: 1135.289838 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.971912 s ] [ CPU TIME: 1135.293401 s ] <<<<< ..
|
|
|
|
* Number of selectors 9
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 9
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1771538492292166E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
7 -153.9799096938 0.00 1.7627002290 4.1424792607 0.4802
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 12
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.3774428
|
|
|
|
.. >>>>> [ RES MEM : 3.136612 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.469664 s ] [ CPU TIME: 1152.530498 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 3.136612 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.469951 s ] [ CPU TIME: 1152.550851 s ] <<<<< ..
|
|
|
|
* Number of selectors 9
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.3774428
|
|
* Correlation ratio 0.3234233947944488E-01
|
|
|
|
Summary at N_det = 9
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.61984239 -153.11017898
|
|
# Excit. (au) 0.00000000 0.50966342
|
|
# Excit. (eV) 0.00000000 13.86865339
|
|
# PT2 -0.59508218 0.00000000 -0.86973072 0.00000000
|
|
# rPT2 -0.46523130 0.00000000 -0.16912673 0.00000000
|
|
#
|
|
# E+PT2 -154.21492458 0.00000000 -153.97990969 0.00000000
|
|
# E+rPT2 -154.08507369 0.00000000 -153.27930571 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.23501488 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 6.39508317 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 9
|
|
N_states = 2
|
|
N_sop = 6
|
|
|
|
* State 1
|
|
< S^2 > = 6.011514528236719E-027
|
|
E = -153.619842394721
|
|
Variance = 1.58855794523028
|
|
PT norm = 0.528308981819687
|
|
PT2 = -0.595082181013896
|
|
rPT2 = -0.465231296839021
|
|
E+PT2 = -154.214924575735 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.085073691560 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 6.153115060723891E-027
|
|
E = -153.110178977813
|
|
Variance = 1.76270022904838
|
|
PT norm = 2.03530814882121
|
|
PT2 = -0.869730716037147
|
|
rPT2 = -0.169126732837005
|
|
E+PT2 = -153.979909693850 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.279305710650 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.509663416908495 13.8686533910614
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.235014881885244 6.39508316758952
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.805767980910503 21.9260721294216
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.080130682587
|
|
Vee = 149.544794518353
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.465674162468
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.310460037717
|
|
Vee = 147.287216052957
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.463245399903
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4674 -154.05294066
|
|
-0.4771 -154.24128929
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2168 -153.35089328 0.70204738 19.10368974
|
|
0.0000 92.08037178 246.32166107 6702.75642076
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.136898 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.512749 s ] [ CPU TIME: 1155.457895 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6212787610437
|
|
* S^2 of state 1 0.5640158257103931E-26
|
|
* Energy of state 2 -153.2182905458035
|
|
* S^2 of state 2 0.1758465621046261E-24
|
|
* Saved determinants 15
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 9
|
|
* Number of unique alpha determinants 9
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.6279107
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.572895 s ] [ CPU TIME: 1159.627670 s ] <<<<< ..
|
|
|
|
* Number of generators 15
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.573168 s ] [ CPU TIME: 1159.648173 s ] <<<<< ..
|
|
|
|
* Number of selectors 15
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6212787610437
|
|
* PT2 Energy denominator -153.2182905458035
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.576997 s ] [ CPU TIME: 1159.914761 s ] <<<<< ..
|
|
|
|
* Number of generators 15
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.577311 s ] [ CPU TIME: 1159.937152 s ] <<<<< ..
|
|
|
|
* Number of selectors 15
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 15
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1778139565140009E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
14 -154.2163867067 0.00 1.5899004420 0.2792780686 0.4622
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.056385 s ] [ CPU TIME: 1177.870631 s ] <<<<< ..
|
|
|
|
* Number of generators 15
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.056601 s ] [ CPU TIME: 1177.875293 s ] <<<<< ..
|
|
|
|
* Number of selectors 15
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 15
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1778139565140009E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
12 -153.8580808269 0.00 1.6445166682 0.9508862903 0.4579
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 21
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.6279107
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.532404 s ] [ CPU TIME: 1196.271805 s ] <<<<< ..
|
|
|
|
* Number of generators 15
|
|
|
|
.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.532678 s ] [ CPU TIME: 1196.291483 s ] <<<<< ..
|
|
|
|
* Number of selectors 15
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.6285398
|
|
* Correlation ratio 0.3522765661038026E-01
|
|
|
|
Summary at N_det = 15
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.62127876 -153.21829055
|
|
# Excit. (au) 0.00000000 0.40298822
|
|
# Excit. (eV) 0.00000000 10.96587217
|
|
# PT2 -0.59510795 0.00000000 -0.63979028 0.00000000
|
|
# rPT2 -0.46519045 0.00000000 -0.32794852 0.00000000
|
|
#
|
|
# E+PT2 -154.21638671 0.00000000 -153.85808083 0.00000000
|
|
# E+rPT2 -154.08646922 0.00000000 -153.54623907 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.35830588 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 9.75000342 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 15
|
|
N_states = 2
|
|
N_sop = 10
|
|
|
|
* State 1
|
|
< S^2 > = 5.640158257103931E-027
|
|
E = -153.621278761044
|
|
Variance = 1.58990044195851
|
|
PT norm = 0.528467660842534
|
|
PT2 = -0.595107945691225
|
|
rPT2 = -0.465190454146364
|
|
E+PT2 = -154.216386706735 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.086469215190 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 1.758465621046261E-025
|
|
E = -153.218290545803
|
|
Variance = 1.64451666823765
|
|
PT norm = 0.975133985813918
|
|
PT2 = -0.639790281082990
|
|
rPT2 = -0.327948524866666
|
|
E+PT2 = -153.858080826886 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.546239070670 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.402988215240242 10.9658721666750
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.358305879848477 9.75000341546976
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.540230144519938 14.7004167401232
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.066536652832
|
|
Vee = 149.531770995190
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.463667289553
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.823910494674
|
|
Vee = 147.591706454098
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.564093887728
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4652 -169.98121633
|
|
-0.4674 -154.20452297
|
|
-0.4771 -154.25845791
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1691 -152.99505273 16.98616359 462.21723488
|
|
-0.2168 -152.92361536 1.28090761 34.85528495
|
|
0.0000 54.34467956 208.60313746 5676.38271408
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.137039 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.674479 s ] [ CPU TIME: 1205.980514 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6275203323563
|
|
* S^2 of state 1 0.3442425108282472E-18
|
|
* Energy of state 2 -153.2595874316460
|
|
* S^2 of state 2 0.3181318258575297E-25
|
|
* Saved determinants 30
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 17
|
|
* Number of unique alpha determinants 17
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8325350
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.753650 s ] [ CPU TIME: 1211.442077 s ] <<<<< ..
|
|
|
|
* Number of generators 30
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.753992 s ] [ CPU TIME: 1211.466710 s ] <<<<< ..
|
|
|
|
* Number of selectors 30
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6275203323563
|
|
* PT2 Energy denominator -153.2595874316460
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.757955 s ] [ CPU TIME: 1211.747097 s ] <<<<< ..
|
|
|
|
* Number of generators 30
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.758230 s ] [ CPU TIME: 1211.767167 s ] <<<<< ..
|
|
|
|
* Number of selectors 30
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 30
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1794619895517826E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
29 -154.2121197852 0.00 1.5806086828 0.2683597586 0.5949
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.370886 s ] [ CPU TIME: 1238.645583 s ] <<<<< ..
|
|
|
|
* Number of generators 30
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.371116 s ] [ CPU TIME: 1238.653321 s ] <<<<< ..
|
|
|
|
* Number of selectors 30
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 30
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1794619895517826E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
26 -153.8177241029 0.00 1.6126272309 0.9007984434 0.5883
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 42
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8325350
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.995334 s ] [ CPU TIME: 1266.475760 s ] <<<<< ..
|
|
|
|
* Number of generators 30
|
|
|
|
.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.995605 s ] [ CPU TIME: 1266.494119 s ] <<<<< ..
|
|
|
|
* Number of selectors 30
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8325350
|
|
* Correlation ratio 0.4797712294576525E-01
|
|
|
|
Summary at N_det = 30
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.62752033 -153.25958743
|
|
# Excit. (au) 0.00000000 0.36793290
|
|
# Excit. (eV) 0.00000000 10.01196810
|
|
# PT2 -0.58459945 0.00000000 -0.55813667 0.00000000
|
|
# rPT2 -0.46090981 0.00000000 -0.29363275 0.00000000
|
|
#
|
|
# E+PT2 -154.21211979 0.00000000 -153.81772410 0.00000000
|
|
# E+rPT2 -154.08843014 0.00000000 -153.55322018 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.39439568 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 10.73205734 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 30
|
|
N_states = 2
|
|
N_sop = 17
|
|
|
|
* State 1
|
|
< S^2 > = 3.442425108282472E-019
|
|
E = -153.627520332356
|
|
Variance = 1.58060868277169
|
|
PT norm = 0.518034514849647
|
|
PT2 = -0.584599452832449
|
|
rPT2 = -0.460909808025611
|
|
E+PT2 = -154.212119785189 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.088430140382 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 3.181318258575297E-026
|
|
E = -153.259587431646
|
|
Variance = 1.61262723091068
|
|
PT norm = 0.949104021392091
|
|
PT2 = -0.558136671246365
|
|
rPT2 = -0.293632748478774
|
|
E+PT2 = -153.817724102892 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.553220180125 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.367932900710258 10.0119680986138
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.394395682296341 10.7320573445850
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.535209960257077 14.5638105149340
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.097815693645
|
|
Vee = 149.542817086139
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.477658668105
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.910355325409
|
|
Vee = 147.649724750105
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.551223536613
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4652 -154.29956875
|
|
-0.4652 -154.37439186
|
|
-0.4674 -154.32724027
|
|
-0.4771 -154.27837774
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3279 -153.61295604 0.68661271 18.68369073
|
|
-0.1691 -152.97992628 1.39446558 37.94535586
|
|
-0.2168 -152.88582198 1.44141829 39.22300482
|
|
0.0000 51.96283353 206.24121127 5612.11140361
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.139435 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.056480 s ] [ CPU TIME: 1270.564775 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6362650398679
|
|
* S^2 of state 1 -0.2558111418009164E-18
|
|
* Energy of state 2 -153.2707933023999
|
|
* S^2 of state 2 -0.2885178606582536E-19
|
|
* Saved determinants 70
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 38
|
|
* Number of unique alpha determinants 38
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8131354
|
|
|
|
.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.116446 s ] [ CPU TIME: 1274.667425 s ] <<<<< ..
|
|
|
|
* Number of generators 70
|
|
|
|
.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.116720 s ] [ CPU TIME: 1274.687508 s ] <<<<< ..
|
|
|
|
* Number of selectors 70
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6362650398679
|
|
* PT2 Energy denominator -153.2707933023999
|
|
|
|
.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.120726 s ] [ CPU TIME: 1274.970389 s ] <<<<< ..
|
|
|
|
* Number of generators 70
|
|
|
|
.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.121004 s ] [ CPU TIME: 1274.990447 s ] <<<<< ..
|
|
|
|
* Number of selectors 70
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 70
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1838567443192005E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
69 -154.2063352827 0.00 1.5646586873 0.2542799402 0.9170
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.071460 s ] [ CPU TIME: 1333.515479 s ] <<<<< ..
|
|
|
|
* Number of generators 70
|
|
|
|
.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.071736 s ] [ CPU TIME: 1333.534908 s ] <<<<< ..
|
|
|
|
* Number of selectors 70
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 70
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1838567443192005E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
65 -153.8080251361 0.00 1.6113610635 1.2008897309 0.8344
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 98
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8131354
|
|
|
|
.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.924553 s ] [ CPU TIME: 1388.174516 s ] <<<<< ..
|
|
|
|
* Number of generators 70
|
|
|
|
.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.924825 s ] [ CPU TIME: 1388.193690 s ] <<<<< ..
|
|
|
|
* Number of selectors 70
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8131354
|
|
* Correlation ratio 0.6572260729760693E-01
|
|
|
|
Summary at N_det = 70
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.63626504 -153.27079330
|
|
# Excit. (au) 0.00000000 0.36547174
|
|
# Excit. (eV) 0.00000000 9.94499641
|
|
# PT2 -0.57007024 0.00000000 -0.53723183 0.00000000
|
|
# rPT2 -0.45450001 0.00000000 -0.24409757 0.00000000
|
|
#
|
|
# E+PT2 -154.20633528 0.00000000 -153.80802514 0.00000000
|
|
# E+rPT2 -154.09076505 0.00000000 -153.51489087 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.39831015 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 10.83857539 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 70
|
|
N_states = 2
|
|
N_sop = 28
|
|
|
|
* State 1
|
|
< S^2 > = -2.558111418009164E-019
|
|
E = -153.636265039868
|
|
Variance = 1.56465868727867
|
|
PT norm = 0.504261777488912
|
|
PT2 = -0.570070242829614
|
|
rPT2 = -0.454500007966504
|
|
E+PT2 = -154.206335282698 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.090765047834 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -2.885178606582536E-020
|
|
E = -153.270793302400
|
|
Variance = 1.61136106349944
|
|
PT norm = 1.09585114450292
|
|
PT2 = -0.537231833686539
|
|
rPT2 = -0.244097569333840
|
|
E+PT2 = -153.808025136086 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.514890871734 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.365471737468027 9.94499640943048
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.398310146611102 10.8385753856922
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.575874176100712 15.6703406213629
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.093724301038
|
|
Vee = 149.524552112982
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.483087541144
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -554.242453706573
|
|
Vee = 147.887585869728
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.634254927401
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4609 -154.25632645
|
|
-0.4652 -154.27212254
|
|
-0.4652 -154.30514263
|
|
-0.4674 -154.29781292
|
|
-0.4771 -154.28205751
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2936 -153.32601317 0.93031328 25.31512366
|
|
-0.3279 -153.42207723 0.85004531 23.13092014
|
|
-0.1691 -153.02666421 1.27847843 34.78918356
|
|
-0.2168 -152.92221923 1.37559369 37.43182541
|
|
0.0000 50.92977585 205.21183336 5584.10059313
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.153114 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.981276 s ] [ CPU TIME: 1392.012648 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6506364723281
|
|
* S^2 of state 1 -0.1032670980682149E-20
|
|
* Energy of state 2 -153.2834133551609
|
|
* S^2 of state 2 -0.2624277493026123E-19
|
|
* Saved determinants 161
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 83
|
|
* Number of unique alpha determinants 83
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8358294
|
|
|
|
.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.175621 s ] [ CPU TIME: 1405.459962 s ] <<<<< ..
|
|
|
|
* Number of generators 161
|
|
|
|
.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.175913 s ] [ CPU TIME: 1405.480943 s ] <<<<< ..
|
|
|
|
* Number of selectors 161
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6506364723281
|
|
* PT2 Energy denominator -153.2834133551609
|
|
|
|
.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.180250 s ] [ CPU TIME: 1405.783424 s ] <<<<< ..
|
|
|
|
* Number of generators 161
|
|
|
|
.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.180526 s ] [ CPU TIME: 1405.803145 s ] <<<<< ..
|
|
|
|
* Number of selectors 161
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 161
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1938571956008673E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1095942607 0.106 1.4210707265 0.1820948125 1.1003
|
|
158 -154.1980012743 0.00 1.5366937948 0.2354014250 1.5240
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.153400 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.724189 s ] [ CPU TIME: 1505.719933 s ] <<<<< ..
|
|
|
|
* Number of generators 161
|
|
|
|
.. >>>>> [ RES MEM : 3.153400 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.724555 s ] [ CPU TIME: 1505.742852 s ] <<<<< ..
|
|
|
|
* Number of selectors 161
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 161
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1938571956008673E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.6935772199 0.495E-01 1.5718583966 4.7132776058 1.0612
|
|
154 -153.7893610311 0.00 1.6043685608 1.8045444778 1.4818
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 227
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1251252
|
|
# Total weight 3.375000 0.8358294
|
|
|
|
.. >>>>> [ RES MEM : 3.153404 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.238779 s ] [ CPU TIME: 1604.151921 s ] <<<<< ..
|
|
|
|
* Number of generators 161
|
|
|
|
.. >>>>> [ RES MEM : 3.153404 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.239053 s ] [ CPU TIME: 1604.170151 s ] <<<<< ..
|
|
|
|
* Number of selectors 161
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.8349927
|
|
* Correlation ratio 0.9469290613064374E-01
|
|
|
|
Summary at N_det = 161
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.65063647 -153.28341336
|
|
# Excit. (au) 0.00000000 0.36722312
|
|
# Excit. (eV) 0.00000000 9.99265390
|
|
# PT2 -0.54736480 0.00000000 -0.50594768 0.00000000
|
|
# rPT2 -0.44306635 0.00000000 -0.18040280 0.00000000
|
|
#
|
|
# E+PT2 -154.19800127 0.00000000 -153.78936103 0.00000000
|
|
# E+rPT2 -154.09370282 0.00000000 -153.46381615 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.40864024 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 11.11967174 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 161
|
|
N_states = 2
|
|
N_sop = 57
|
|
|
|
* State 1
|
|
< S^2 > = -1.032670980682149E-021
|
|
E = -153.650636472328
|
|
Variance = 1.53669379475521
|
|
PT norm = 0.485181847393383
|
|
PT2 = -0.547364801983187
|
|
rPT2 = -0.443066351461785
|
|
E+PT2 = -154.198001274311 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.093702823790 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -2.624277493026123E-020
|
|
E = -153.283413355161
|
|
Variance = 1.60436856076702
|
|
PT norm = 1.34333334573698
|
|
PT2 = -0.505947675895791
|
|
rPT2 = -0.180402799779551
|
|
E+PT2 = -153.789361031057 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.463816154940 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.367223117167242 9.99265389709535
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.408640243254638 11.1196717428025
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.629886668849480 17.1400959851354
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.073921611242
|
|
Vee = 149.482840677126
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.490624854743
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -554.645481793936
|
|
Vee = 148.169303564825
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.742945266906
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4545 -154.20754477
|
|
-0.4609 -154.22272862
|
|
-0.4652 -154.23617040
|
|
-0.4652 -154.25327464
|
|
-0.4674 -154.25497071
|
|
-0.4771 -154.25939166
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2441 -153.31915715 0.88838762 24.17426778
|
|
-0.2936 -153.32149749 0.90123113 24.52375771
|
|
-0.3279 -153.36136085 0.87480955 23.80478956
|
|
-0.1691 -153.15161368 1.10166097 29.97773349
|
|
-0.2168 -153.07490735 1.18006336 32.11117205
|
|
0.0000 37.14951296 191.40890462 5208.50362431
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.225037 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.374670 s ] [ CPU TIME: 1613.542890 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6707322317996
|
|
* S^2 of state 1 0.4715806492219709E-18
|
|
* Energy of state 2 -153.2950318664556
|
|
* S^2 of state 2 -0.9503005926578809E-18
|
|
* Saved determinants 351
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 158
|
|
* Number of unique alpha determinants 158
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.8387614
|
|
|
|
.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.446603 s ] [ CPU TIME: 1618.423287 s ] <<<<< ..
|
|
|
|
* Number of generators 351
|
|
|
|
.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.446896 s ] [ CPU TIME: 1618.444232 s ] <<<<< ..
|
|
|
|
* Number of selectors 351
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6707322317996
|
|
* PT2 Energy denominator -153.2950318664556
|
|
|
|
.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.451686 s ] [ CPU TIME: 1618.783332 s ] <<<<< ..
|
|
|
|
* Number of generators 351
|
|
|
|
.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.451981 s ] [ CPU TIME: 1618.804463 s ] <<<<< ..
|
|
|
|
* Number of selectors 351
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 351
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2147367510944605E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.0978133568 0.108 1.3889881500 0.1620587699 1.4855
|
|
288 -154.1872820654 0.228E-02 1.4958139118 0.2128100600 2.5013
|
|
344 -154.1886712195 0.00 1.4966313498 0.2136396581 2.7481
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.227310 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.218882 s ] [ CPU TIME: 1807.385760 s ] <<<<< ..
|
|
|
|
* Number of generators 351
|
|
|
|
.. >>>>> [ RES MEM : 3.227310 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.219165 s ] [ CPU TIME: 1807.404902 s ] <<<<< ..
|
|
|
|
* Number of selectors 351
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 351
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2147367510944605E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.9227884062 0.335 1.5286105532 5.7307813776 1.3467
|
|
275 -153.8507566126 0.132E-01 1.5822481048 1.7629149045 2.3606
|
|
343 -153.8750184739 0.00 1.5952568063 2.1838403430 2.7231
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 496
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.8387614
|
|
|
|
.. >>>>> [ RES MEM : 3.227318 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34.962273 s ] [ CPU TIME: 1996.949242 s ] <<<<< ..
|
|
|
|
* Number of generators 351
|
|
|
|
.. >>>>> [ RES MEM : 3.227318 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34.962545 s ] [ CPU TIME: 1996.968126 s ] <<<<< ..
|
|
|
|
* Number of selectors 351
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.8387614
|
|
* Correlation ratio 0.1347096796889487
|
|
|
|
Summary at N_det = 351
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.67073223 -153.29503187
|
|
# Excit. (au) 0.00000000 0.37570037
|
|
# Excit. (eV) 0.00000000 10.22333166
|
|
# PT2 -0.51793899 0.00000000 -0.57998661 0.00000000
|
|
# rPT2 -0.42676505 0.00000000 -0.18216573 0.00000000
|
|
#
|
|
# E+PT2 -154.18867122 0.00000000 -153.87501847 0.00000000
|
|
# E+rPT2 -154.09749728 0.00000000 -153.47719760 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.31365275 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 8.53492927 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 351
|
|
N_states = 2
|
|
N_sop = 119
|
|
|
|
* State 1
|
|
< S^2 > = 4.715806492219709E-019
|
|
E = -153.670732231800
|
|
Variance = 1.49663134979088
|
|
PT norm = 0.462211702728094
|
|
PT2 = -0.517938987650839
|
|
rPT2 = -0.426765048568973
|
|
E+PT2 = -154.188671219450 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.097497280369 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -9.503005926578809E-019
|
|
E = -153.295031866456
|
|
Variance = 1.59525680625070
|
|
PT norm = 1.47778223803296
|
|
PT2 = -0.579986607466609
|
|
rPT2 = -0.182165732252701
|
|
E+PT2 = -153.875018473922 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.477197598708 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.375700365344017 10.2233316596604
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.313652745528246 8.53492926620434
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.620299681660271 16.8792206741347
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.054725399377
|
|
Vee = 149.433314016856
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.500859543678
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -554.869621558764
|
|
Vee = 148.318953819458
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.805816265806
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4431 -154.19683544
|
|
-0.4545 -154.20084262
|
|
-0.4609 -154.20882849
|
|
-0.4652 -154.21719270
|
|
-0.4652 -154.22711657
|
|
-0.4674 -154.22970587
|
|
-0.4771 -154.23607909
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1804 -152.09447844 2.10235700 57.20807018
|
|
-0.2441 -153.34158916 0.85925346 23.38148673
|
|
-0.2936 -153.33720224 0.87162626 23.71816780
|
|
-0.3279 -153.36756890 0.84962380 23.11945018
|
|
-0.1691 -153.21150155 1.01561502 27.63630313
|
|
-0.2168 -153.15591320 1.07379267 29.21939827
|
|
0.0000 27.47122047 181.70729956 4944.50940096
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.453601 s ] [ CPU TIME: 2031.309205 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6992985152652
|
|
* S^2 of state 1 0.3789087343166697E-18
|
|
* Energy of state 2 -153.3367997333055
|
|
* S^2 of state 2 0.8174124910866185E-19
|
|
* Saved determinants 831
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 313
|
|
* Number of unique alpha determinants 313
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.6491143
|
|
|
|
.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.601559 s ] [ CPU TIME: 2041.288639 s ] <<<<< ..
|
|
|
|
* Number of generators 831
|
|
|
|
.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.601858 s ] [ CPU TIME: 2041.309656 s ] <<<<< ..
|
|
|
|
* Number of selectors 831
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6992985152652
|
|
* PT2 Energy denominator -153.3367997333055
|
|
|
|
.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.606644 s ] [ CPU TIME: 2041.649074 s ] <<<<< ..
|
|
|
|
* Number of generators 831
|
|
|
|
.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.606941 s ] [ CPU TIME: 2041.670416 s ] <<<<< ..
|
|
|
|
* Number of selectors 831
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 831
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2674842391163111E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.0963275898 0.964E-01 1.3408301078 0.1441958566 2.5593
|
|
424 -154.1777123929 0.187E-02 1.4380384788 0.1880499453 3.6441
|
|
601 -154.1780437839 0.151E-02 1.4370786410 0.1884118267 4.6534
|
|
769 -154.1782399547 0.130E-02 1.4360976878 0.1886873150 5.6583
|
|
821 -154.1786972641 0.00 1.4357760193 0.1890740299 5.9163
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.453793 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41.546978 s ] [ CPU TIME: 2453.078129 s ] <<<<< ..
|
|
|
|
* Number of generators 831
|
|
|
|
.. >>>>> [ RES MEM : 3.453793 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41.547255 s ] [ CPU TIME: 2453.095900 s ] <<<<< ..
|
|
|
|
* Number of selectors 831
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 831
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2674842391163111E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.7642390335 0.137 1.4092395318 0.1711174069 1.5494
|
|
260 -153.8743250728 0.620E-02 1.6031799727 0.6659967286 2.5524
|
|
412 -153.8729378480 0.506E-02 1.5967011101 0.6451687335 3.5554
|
|
579 -153.8738142657 0.426E-02 1.5957752721 0.6296663422 4.5572
|
|
734 -153.8736579728 0.378E-02 1.5934274024 0.6063167521 5.5752
|
|
820 -153.8732295392 0.00 1.5917303756 0.6102298980 6.0201
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 1175
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.375000 0.1250000
|
|
# Total weight 3.375000 0.6491143
|
|
|
|
.. >>>>> [ RES MEM : 3.454044 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.650601 s ] [ CPU TIME: 2875.586628 s ] <<<<< ..
|
|
|
|
* Number of generators 831
|
|
|
|
.. >>>>> [ RES MEM : 3.454044 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.650908 s ] [ CPU TIME: 2875.607910 s ] <<<<< ..
|
|
|
|
* Number of selectors 831
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.291604 0.1708893
|
|
# Total weight 3.291604 0.8874136
|
|
* Correlation ratio 0.1907072857780867
|
|
|
|
Summary at N_det = 831
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.69929852 -153.33679973
|
|
# Excit. (au) 0.00000000 0.36249878
|
|
# Excit. (eV) 0.00000000 9.86409814
|
|
# PT2 -0.47939875 0.00000000 -0.53642981 0.00000000
|
|
# rPT2 -0.40316981 0.00000000 -0.33313864 0.00000000
|
|
#
|
|
# E+PT2 -154.17869726 0.00000000 -153.87322954 0.00000000
|
|
# E+rPT2 -154.10246832 0.00000000 -153.66993838 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.30546772 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 8.31220342 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 831
|
|
N_states = 2
|
|
N_sop = 251
|
|
|
|
* State 1
|
|
< S^2 > = 3.789087343166697E-019
|
|
E = -153.699298515265
|
|
Variance = 1.43577601932737
|
|
PT norm = 0.434826436485922
|
|
PT2 = -0.479398748787184
|
|
rPT2 = -0.403169808393500
|
|
E+PT2 = -154.178697264052 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.102468323659 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 8.174124910866185E-020
|
|
E = -153.336799733305
|
|
Variance = 1.59173037557421
|
|
PT norm = 0.781172130861261
|
|
PT2 = -0.536429805893380
|
|
rPT2 = -0.333138644704227
|
|
E+PT2 = -153.873229539199 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.669938378010 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.362498781959744 9.86409813789761
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.305467724853547 8.31220342210781
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.432529945649009 11.7697439102986
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.137977879479
|
|
Vee = 149.429140154667
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.559719602502
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.742321959690
|
|
Vee = 147.425841819476
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.529860799863
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4268 -154.18740811
|
|
-0.4431 -154.19084501
|
|
-0.4545 -154.19410695
|
|
-0.4609 -154.19901479
|
|
-0.4652 -154.20434745
|
|
-0.4652 -154.21043697
|
|
-0.4674 -154.21269891
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1822 -153.24463426 0.94277385 25.65419319
|
|
-0.1804 -153.23227775 0.95856726 26.08395382
|
|
-0.2441 -153.22803782 0.96606912 26.28809014
|
|
-0.2936 -153.25153136 0.94748343 25.78234732
|
|
-0.3279 -153.29942449 0.90492296 24.62421754
|
|
-0.1691 -153.16503683 1.04540014 28.44679784
|
|
-0.2168 -153.09902348 1.11367543 30.30466379
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 651
|
|
* Number of unique beta determinants 651
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.717733 s ] [ CPU TIME: 2880.272090 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.718686 s ] [ CPU TIME: 2880.340241 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.719344 s ] [ CPU TIME: 2880.386754 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.719627 s ] [ CPU TIME: 2880.407326 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2011
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.4714727401733398E-02
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.6993377017 0.000029 0.211E-01 -153.3368094840 0.000008 0.862E-01
|
|
2 -153.7401797788 0.000006 0.695E-03 -153.3725386413 0.000038 0.151E+00
|
|
3 -153.7404915595 0.000001 0.638E-04 -153.3839106948 0.000030 0.318E+00
|
|
4 -153.7405202326 0.000000 0.587E-06 -153.3876018047 0.000017 0.119E+00
|
|
5 -153.7405209543 0.000000 0.861E-08 -153.3898414307 0.000009 0.166E-03
|
|
6 -153.7405209668 0.000000 0.199E-09 -153.3899480999 0.000001 0.103E-04
|
|
7 -153.7405209670 0.000000 0.402E-11 -153.3899551634 0.000000 0.854E-06
|
|
8 -153.7405209670 0.000000 0.984E-13 -153.3899557252 0.000000 0.896E-07
|
|
9 -153.7405209670 0.000000 0.272E-14 -153.3899557957 0.000000 0.615E-08
|
|
10 -153.7405209670 0.000000 0.789E-16 -153.3899558001 0.000000 0.364E-09
|
|
11 -153.7405209670 0.000000 0.192E-17 -153.3899558003 -0.000000 0.176E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.457134 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.016007 s ] [ CPU TIME: 2901.396804 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.457134 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.016336 s ] [ CPU TIME: 2901.420915 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7405209670492
|
|
* S^2 of state 1 0.1777378019189188E-11
|
|
* Energy of state 2 -153.3899558002784
|
|
* S^2 of state 2 -0.3839073119494133E-12
|
|
* Saved determinants 2011
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.291604 0.1708893
|
|
# Total weight 3.291604 0.4791826
|
|
|
|
.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.124950 s ] [ CPU TIME: 2907.602221 s ] <<<<< ..
|
|
|
|
* Number of generators 2011
|
|
|
|
.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.125231 s ] [ CPU TIME: 2907.622880 s ] <<<<< ..
|
|
|
|
* Number of selectors 2011
|
|
* Number of comb teeth 62
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7405209670492
|
|
* PT2 Energy denominator -153.3899558002784
|
|
|
|
.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.135689 s ] [ CPU TIME: 2908.360252 s ] <<<<< ..
|
|
|
|
* Number of generators 2007
|
|
|
|
.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.135990 s ] [ CPU TIME: 2908.381669 s ] <<<<< ..
|
|
|
|
* Number of selectors 2007
|
|
* Number of comb teeth 55
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2007
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3971674624830485E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1670513890 0.329E-03 1.3380955552 0.1586163962 4.7337
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.693005 s ] [ CPU TIME: 3299.374401 s ] <<<<< ..
|
|
|
|
* Number of generators 2010
|
|
|
|
.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.693296 s ] [ CPU TIME: 3299.395632 s ] <<<<< ..
|
|
|
|
* Number of selectors 2010
|
|
* Number of comb teeth 10
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2010
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3971555344760418E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.9253540469 0.155E-03 1.5921035401 0.6275885434 3.1159
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 2843
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 3.291604 0.1708893
|
|
# Total weight 3.291604 0.4791826
|
|
|
|
.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.644864 s ] [ CPU TIME: 3576.628377 s ] <<<<< ..
|
|
|
|
* Number of generators 2011
|
|
|
|
.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.645156 s ] [ CPU TIME: 3576.650219 s ] <<<<< ..
|
|
|
|
* Number of selectors 2011
|
|
* Number of comb teeth 62
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.746954 0.2730297
|
|
# Total weight 2.746954 0.7655894
|
|
* Correlation ratio 0.2699884349205223
|
|
|
|
Summary at N_det = 2011
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.74052097 -153.38995580
|
|
# Excit. (au) 0.00000000 0.35056517
|
|
# Excit. (eV) 0.00000000 9.53936780
|
|
# PT2 -0.42678507 0.00006824 -0.53582681 0.00002147
|
|
# rPT2 -0.36834217 0.00005890 -0.32917931 0.00001319
|
|
#
|
|
# E+PT2 -154.16730604 0.00006824 -153.92578261 0.00002147
|
|
# E+rPT2 -154.10886313 0.00005890 -153.71913511 0.00001319
|
|
# Excit. (au) 0.00000000 0.00009651 0.24152343 0.00007154
|
|
# Excit. (eV) 0.00000000 0.00262611 6.57218990 0.00194664
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 2011
|
|
N_states = 2
|
|
N_sop = 535
|
|
|
|
* State 1
|
|
< S^2 > = 1.777378019189188E-012
|
|
E = -153.740520967049
|
|
Variance = 1.33966658156351
|
|
PT norm = 0.398327386798166
|
|
PT2 = -0.426785070095666
|
|
rPT2 = -0.368342167919860
|
|
E+PT2 = -154.167306037145 +/- 6.824121736912991E-005
|
|
E+rPT2 = -154.108863134969 +/- 5.889643220556265E-005
|
|
|
|
* State 2
|
|
< S^2 > = -3.839073119494133E-013
|
|
E = -153.389955800278
|
|
Variance = 1.59309133625891
|
|
PT norm = 0.792316704255822
|
|
PT2 = -0.535826805138669
|
|
rPT2 = -0.329179307218265
|
|
E+PT2 = -153.925782605417 +/- 2.146550510954269E-005
|
|
E+rPT2 = -153.719135107497 +/- 1.318709708675504E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.350565166770792 9.53936780162632
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.241523431727790 6.57218989891476
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.389728027472387 10.6050439377857
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.128076965842
|
|
Vee = 149.353348420106
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.584387971642
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.326959867109
|
|
Vee = 147.125008816551
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.362175643235
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4032 -154.17649559
|
|
-0.4268 -154.18031945
|
|
-0.4431 -154.18346794
|
|
-0.4545 -154.18626795
|
|
-0.4609 -154.18963373
|
|
-0.4652 -154.19319507
|
|
-0.4652 -154.19706718
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3331 -157.80935106 -3.63285547 -98.85507115
|
|
-0.1822 -153.21353802 0.96678143 26.30747297
|
|
-0.1804 -153.20066266 0.98280528 26.74350440
|
|
-0.2441 -153.18534937 1.00091858 27.23639237
|
|
-0.2936 -153.20015992 0.98947380 26.92496408
|
|
-0.3279 -153.24836473 0.94483034 25.71015305
|
|
-0.1691 -153.12455433 1.07251285 29.18457257
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 1330
|
|
* Number of unique beta determinants 1330
|
|
|
|
.. >>>>> [ RES MEM : 3.265766 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.707852 s ] [ CPU TIME: 3580.969998 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 4858
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1049629971385002E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.7405308071 0.000007 0.260E-01 -153.3899614173 0.000004 0.208E+00
|
|
2 -153.7976389259 0.000005 0.131E-02 -153.4195688972 0.000003 0.905E-01
|
|
3 -153.7982043424 0.000001 0.877E-04 -153.4267155168 0.000038 0.536E-01
|
|
4 -153.7982705464 0.000000 0.191E-05 -153.4274648674 0.000043 0.144E-01
|
|
5 -153.7982732521 0.000000 0.500E-07 -153.4279047561 0.000013 0.513E-04
|
|
6 -153.7982733327 0.000000 0.131E-08 -153.4279333772 0.000003 0.367E-05
|
|
7 -153.7982733347 0.000000 0.344E-10 -153.4279356976 0.000000 0.512E-06
|
|
8 -153.7982733348 -0.000000 0.820E-12 -153.4279359298 0.000000 0.333E-07
|
|
9 -153.7982733348 -0.000000 0.181E-13 -153.4279359454 0.000000 0.109E-08
|
|
10 -153.7982733348 -0.000000 0.432E-15 -153.4279359463 0.000000 0.653E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.272873 GB ] [ VIRT MEM : 8.694191 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.832070 s ] [ CPU TIME: 3589.642810 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.272873 GB ] [ VIRT MEM : 8.694191 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.832388 s ] [ CPU TIME: 3589.665816 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7982733347848
|
|
* S^2 of state 1 -0.6215275153149183E-12
|
|
* Energy of state 2 -153.4279359462523
|
|
* S^2 of state 2 0.8014606248122224E-10
|
|
* Saved determinants 4858
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.746954 0.2730297
|
|
# Total weight 2.746954 1.150502
|
|
|
|
.. >>>>> [ RES MEM : 3.270714 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.037414 s ] [ CPU TIME: 3600.217699 s ] <<<<< ..
|
|
|
|
* Number of generators 4857
|
|
|
|
.. >>>>> [ RES MEM : 3.270714 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.037720 s ] [ CPU TIME: 3600.239789 s ] <<<<< ..
|
|
|
|
* Number of selectors 4857
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7982733347848
|
|
* PT2 Energy denominator -153.4279359462523
|
|
|
|
.. >>>>> [ RES MEM : 3.271976 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.045589 s ] [ CPU TIME: 3600.792150 s ] <<<<< ..
|
|
|
|
* Number of generators 4837
|
|
|
|
.. >>>>> [ RES MEM : 3.271976 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.045901 s ] [ CPU TIME: 3600.813742 s ] <<<<< ..
|
|
|
|
* Number of selectors 4837
|
|
* Number of comb teeth 76
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 4837
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7100233804434537E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1573002925 0.753E-03 1.1999324989 0.1243761683 9.8210
|
|
20 -154.1569332539 0.131E-03 1.1979775506 0.1243056956 10.8312
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 69.772939 s ] [ CPU TIME: 4426.642967 s ] <<<<< ..
|
|
|
|
* Number of generators 4832
|
|
|
|
.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 69.773225 s ] [ CPU TIME: 4426.663900 s ] <<<<< ..
|
|
|
|
* Number of selectors 4832
|
|
* Number of comb teeth 20
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 4832
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7100042194128037E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.9205874461 0.280E-03 1.5347310337 0.5237427230 4.7816
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 6870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.746954 0.2730297
|
|
# Total weight 2.746954 1.150502
|
|
|
|
.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.427780 s ] [ CPU TIME: 4824.395878 s ] <<<<< ..
|
|
|
|
* Number of generators 4857
|
|
|
|
.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.428045 s ] [ CPU TIME: 4824.415354 s ] <<<<< ..
|
|
|
|
* Number of selectors 4857
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.782449 0.5610259
|
|
# Total weight 1.782449 2.364070
|
|
* Correlation ratio 0.3781615116232225
|
|
|
|
Summary at N_det = 4858
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.79827333 -153.42793595
|
|
# Excit. (au) 0.00000000 0.37033739
|
|
# Excit. (eV) 0.00000000 10.07739757
|
|
# PT2 -0.35862322 0.00009620 -0.49265411 0.00001382
|
|
# rPT2 -0.31897628 0.00008556 -0.32331810 0.00000907
|
|
#
|
|
# E+PT2 -154.15689656 0.00009620 -153.92059006 0.00001382
|
|
# E+rPT2 -154.11724962 0.00008556 -153.75125405 0.00000907
|
|
# Excit. (au) 0.00000000 0.00013605 0.23630650 0.00009719
|
|
# Excit. (eV) 0.00000000 0.00370199 6.43022995 0.00264457
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 4858
|
|
N_states = 2
|
|
N_sop = 1169
|
|
|
|
* State 1
|
|
< S^2 > = -6.215275153149183E-013
|
|
E = -153.798273334785
|
|
Variance = 1.19788926337072
|
|
PT norm = 0.352554016070768
|
|
PT2 = -0.358623224611484
|
|
rPT2 = -0.318976280220672
|
|
E+PT2 = -154.156896559396 +/- 9.619874603668767E-005
|
|
E+rPT2 = -154.117249615005 +/- 8.556366700990577E-005
|
|
|
|
* State 2
|
|
< S^2 > = 8.014606248122224E-011
|
|
E = -153.427935946252
|
|
Variance = 1.53473910736773
|
|
PT norm = 0.723701797070712
|
|
PT2 = -0.492654111352159
|
|
rPT2 = -0.323318101491874
|
|
E+PT2 = -153.920590057604 +/- 1.381907513215075E-005
|
|
E+rPT2 = -153.751254047744 +/- 9.069156296773019E-006
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.370337388532505 10.0773975704642
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.236306501791831 6.43022994917747
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.365995567261308 9.95925054970797
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.128566100270
|
|
Vee = 149.266673972153
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.613799186288
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.292342938052
|
|
Vee = 146.984889116758
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.429698267997
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3683 -154.17143862
|
|
-0.4032 -154.17320562
|
|
-0.4268 -154.17555628
|
|
-0.4431 -154.17778114
|
|
-0.4545 -154.17983844
|
|
-0.4609 -154.18211214
|
|
-0.4652 -154.18446844
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3292 -155.52301148 -1.35157286 -36.77818514
|
|
-0.3331 -156.36383419 -2.19062857 -59.61006288
|
|
-0.1822 -153.19175779 0.98379849 26.77053095
|
|
-0.1804 -153.17625417 1.00152697 27.25294773
|
|
-0.2441 -153.15363605 1.02620239 27.92440033
|
|
-0.2936 -153.16263015 1.01948199 27.74152880
|
|
-0.3279 -153.21061196 0.97385648 26.49999496
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 2764
|
|
* Number of unique beta determinants 2764
|
|
|
|
.. >>>>> [ RES MEM : 3.333130 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.534404 s ] [ CPU TIME: 4831.826844 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 11731
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.2384755387902260E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.7982894904 0.000011 0.273E-01 -153.4279430408 0.000005 0.373E-01
|
|
2 -153.8619189705 0.000005 0.127E-02 -153.4747488497 0.000018 0.719E-02
|
|
3 -153.8625577292 0.000001 0.922E-04 -153.4767613082 0.000002 0.116E-01
|
|
4 -153.8626348360 0.000000 0.259E-05 -153.4775679264 0.000001 0.333E-01
|
|
5 -153.8626385893 0.000000 0.972E-07 -153.4785526561 0.000006 0.381E-02
|
|
6 -153.8626387406 0.000000 0.542E-08 -153.4798966533 0.000107 0.297E-03
|
|
7 -153.8626387481 0.000000 0.200E-09 -153.4802167538 0.000032 0.579E-04
|
|
8 -153.8626387484 0.000000 0.608E-11 -153.4802464403 0.000008 0.443E-05
|
|
9 -153.8626387484 -0.000000 0.146E-12 -153.4802486940 0.000003 0.566E-06
|
|
10 -153.8626387484 -0.000000 0.407E-14 -153.4802488450 0.000000 0.132E-06
|
|
11 -153.8626387484 -0.000000 0.124E-15 -153.4802489246 0.000000 0.779E-08
|
|
12 -153.8626387484 -0.000000 0.376E-17 -153.4802489317 0.000000 0.432E-09
|
|
13 -153.8626387484 -0.000000 0.114E-18 -153.4802489321 0.000000 0.266E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.346458 GB ] [ VIRT MEM : 8.753494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.907532 s ] [ CPU TIME: 4858.618914 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.341560 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.908506 s ] [ CPU TIME: 4858.689578 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.8626387484225
|
|
* S^2 of state 1 -0.4064939375681974E-12
|
|
* Energy of state 2 -153.4802489320780
|
|
* S^2 of state 2 0.2025039353858529E-10
|
|
* Saved determinants 11731
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.782449 0.5610259
|
|
# Total weight 1.782449 1.446239
|
|
|
|
.. >>>>> [ RES MEM : 3.341560 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.274452 s ] [ CPU TIME: 4875.934565 s ] <<<<< ..
|
|
|
|
* Number of generators 11725
|
|
|
|
.. >>>>> [ RES MEM : 3.341560 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.274755 s ] [ CPU TIME: 4875.957117 s ] <<<<< ..
|
|
|
|
* Number of selectors 11725
|
|
* Number of comb teeth 98
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -153.8626387484225
|
|
* PT2 Energy denominator -153.4802489320780
|
|
|
|
.. >>>>> [ RES MEM : 3.341808 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.284679 s ] [ CPU TIME: 4876.668827 s ] <<<<< ..
|
|
|
|
* Number of generators 11635
|
|
|
|
.. >>>>> [ RES MEM : 3.341808 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.284987 s ] [ CPU TIME: 4876.691258 s ] <<<<< ..
|
|
|
|
* Number of selectors 11635
|
|
* Number of comb teeth 94
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 11941
|
|
* Number of fragmented tasks 306
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1465650217607617
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1495163671 0.821E-03 1.0343769847 0.0913254537 10.9487
|
|
14 -154.1501892055 0.328E-03 1.0373966812 0.0915107062 12.1314
|
|
16 -154.1502951837 0.283E-03 1.0378479397 0.0915351891 13.3213
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.501404 GB ] [ VIRT MEM : 8.880096 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89.784175 s ] [ CPU TIME: 5833.468322 s ] <<<<< ..
|
|
|
|
* Number of generators 11640
|
|
|
|
.. >>>>> [ RES MEM : 3.501404 GB ] [ VIRT MEM : 8.880096 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89.784497 s ] [ CPU TIME: 5833.492170 s ] <<<<< ..
|
|
|
|
* Number of selectors 11640
|
|
* Number of comb teeth 49
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 11846
|
|
* Number of fragmented tasks 206
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1465639278292656
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.8882066207 0.484E-03 1.4571012075 1.0316771931 5.5506
|
|
4 -153.8880610678 0.355E-03 1.4566745695 1.0316210804 7.4035
|
|
9 -153.8881604871 0.210E-03 1.4571865472 1.0316362770 9.0563
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 16590
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.782449 0.5610259
|
|
# Total weight 1.782449 1.446239
|
|
|
|
.. >>>>> [ RES MEM : 3.515190 GB ] [ VIRT MEM : 8.897724 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 99.105865 s ] [ CPU TIME: 6496.308812 s ] <<<<< ..
|
|
|
|
* Number of generators 11725
|
|
|
|
.. >>>>> [ RES MEM : 3.515190 GB ] [ VIRT MEM : 8.897724 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 99.106186 s ] [ CPU TIME: 6496.333669 s ] <<<<< ..
|
|
|
|
* Number of selectors 11725
|
|
* Number of comb teeth 98
|
|
* pt2_n_tasks_max 2
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.827609 0.4779704
|
|
# Total weight 1.827609 1.232135
|
|
* Correlation ratio 0.4950352103383613
|
|
|
|
Summary at N_det = 11731
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.86263875 -153.48024893
|
|
# Excit. (au) 0.00000000 0.38238982
|
|
# Excit. (eV) 0.00000000 10.40536096
|
|
# PT2 -0.28765056 0.00026529 -0.40789182 0.00014410
|
|
# rPT2 -0.26352792 0.00024304 -0.20077067 0.00007093
|
|
#
|
|
# E+PT2 -154.15028931 0.00026529 -153.88814076 0.00014410
|
|
# E+rPT2 -154.12616667 0.00024304 -153.68101960 0.00007093
|
|
# Excit. (au) 0.00000000 0.00037518 0.26214856 0.00030190
|
|
# Excit. (eV) 0.00000000 0.01020915 7.13342832 0.00821517
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 11731
|
|
N_states = 2
|
|
N_sop = 2546
|
|
|
|
* State 1
|
|
< S^2 > = -4.064939375681974E-013
|
|
E = -153.862638748422
|
|
Variance = 1.03771726134686
|
|
PT norm = 0.302551374678897
|
|
PT2 = -0.287650563083560
|
|
rPT2 = -0.263527919787311
|
|
E+PT2 = -154.150289311506 +/- 2.652917441706246E-004
|
|
E+rPT2 = -154.126166668210 +/- 2.430441321879958E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.025039353858529E-011
|
|
E = -153.480248932078
|
|
Variance = 1.45713220221224
|
|
PT norm = 1.01569217103074
|
|
PT2 = -0.407891824039475
|
|
rPT2 = -0.200770665096012
|
|
E+PT2 = -153.888140756117 +/- 1.441009065211713E-004
|
|
E+rPT2 = -153.681019597174 +/- 7.092869515421793E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.382389816344443 10.4053609641455
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.262148555388527 7.13342831962311
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.445147071035763 12.1130735136706
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.039472282265
|
|
Vee = 149.091642792728
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.635371134069
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.756338459510
|
|
Vee = 147.275288030264
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.550981890123
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3190 -154.16854651
|
|
-0.3683 -154.16972312
|
|
-0.4032 -154.17098635
|
|
-0.4268 -154.17255205
|
|
-0.4431 -154.17409709
|
|
-0.4545 -154.17555857
|
|
-0.4609 -154.17711996
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3233 -153.56595381 0.60259270 16.39738887
|
|
-0.3292 -153.59708416 0.57263896 15.58230595
|
|
-0.3331 -153.63987549 0.53111086 14.45226828
|
|
-0.1822 -153.37602873 0.79652332 21.67451188
|
|
-0.1804 -153.29318623 0.88091086 23.97081486
|
|
-0.2441 -153.27014929 0.90540928 24.63745099
|
|
-0.2936 -153.28600269 0.89111727 24.24854548
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 6390
|
|
* Number of unique beta determinants 6390
|
|
|
|
.. >>>>> [ RES MEM : 3.522442 GB ] [ VIRT MEM : 8.901634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 99.251437 s ] [ CPU TIME: 6506.477760 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 28275
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.5650002881884575E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.8624017490 0.000145 0.184E-01 -153.4801222023 0.000169 0.448E-01
|
|
2 -153.9120382357 0.000003 0.742E-03 -153.5658756746 0.000015 0.528E-01
|
|
3 -153.9124384942 0.000000 0.420E-04 -153.5700238434 0.000011 0.558E+00
|
|
4 -153.9124802144 0.000000 0.170E-05 -153.5721926509 0.000003 0.196E-01
|
|
5 -153.9124828382 0.000000 0.105E-06 -153.5744349306 0.000006 0.239E-03
|
|
6 -153.9124830184 0.000000 0.554E-08 -153.5747535753 0.000001 0.314E-04
|
|
7 -153.9124830266 0.000000 0.169E-09 -153.5747856932 0.000000 0.188E-05
|
|
8 -153.9124830269 0.000000 0.505E-11 -153.5747879070 0.000000 0.144E-06
|
|
9 -153.9124830269 0.000000 0.159E-12 -153.5747880539 0.000000 0.103E-07
|
|
10 -153.9124830269 0.000000 0.638E-14 -153.5747880636 0.000000 0.540E-09
|
|
11 -153.9124830269 0.000000 0.241E-15 -153.5747880642 0.000000 0.342E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.569221 GB ] [ VIRT MEM : 8.943710 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.142677 s ] [ CPU TIME: 6570.410712 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.554043 GB ] [ VIRT MEM : 8.924683 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.144998 s ] [ CPU TIME: 6570.578089 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.9124830269033
|
|
* S^2 of state 1 0.1546969327128719E-11
|
|
* Energy of state 2 -153.5747880642224
|
|
* S^2 of state 2 0.1295881552759749E-10
|
|
* Saved determinants 28275
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.827609 0.4779704
|
|
# Total weight 1.827609 1.123519
|
|
|
|
.. >>>>> [ RES MEM : 3.547691 GB ] [ VIRT MEM : 8.911983 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.797534 s ] [ CPU TIME: 6600.880435 s ] <<<<< ..
|
|
|
|
* Number of generators 28107
|
|
|
|
.. >>>>> [ RES MEM : 3.547691 GB ] [ VIRT MEM : 8.911983 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.797904 s ] [ CPU TIME: 6600.907203 s ] <<<<< ..
|
|
|
|
* Number of selectors 28107
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* PT2 Energy denominator -153.9124830269033
|
|
* PT2 Energy denominator -153.5747880642224
|
|
|
|
.. >>>>> [ RES MEM : 3.552372 GB ] [ VIRT MEM : 8.916756 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.820452 s ] [ CPU TIME: 6602.511064 s ] <<<<< ..
|
|
|
|
* Number of generators 26682
|
|
|
|
.. >>>>> [ RES MEM : 3.552372 GB ] [ VIRT MEM : 8.916756 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.820790 s ] [ CPU TIME: 6602.536110 s ] <<<<< ..
|
|
|
|
* Number of selectors 26682
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 27520
|
|
* Number of fragmented tasks 419
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3283315902203321
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1494429091 0.167E-02 0.9059266787 0.0710134372 12.9683
|
|
12 -154.1497560929 0.320E-03 0.9068465011 0.0711161473 14.5183
|
|
13 -154.1495750229 0.347E-03 0.9061568410 0.0710682950 15.8783
|
|
14 -154.1498065039 0.398E-03 0.9069832875 0.0711309817 17.0451
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.944923 GB ] [ VIRT MEM : 9.246235 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 117.970211 s ] [ CPU TIME: 7820.247661 s ] <<<<< ..
|
|
|
|
* Number of generators 27989
|
|
|
|
.. >>>>> [ RES MEM : 3.944923 GB ] [ VIRT MEM : 9.246235 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 117.970563 s ] [ CPU TIME: 7820.274066 s ] <<<<< ..
|
|
|
|
* Number of selectors 27989
|
|
* Number of comb teeth 87
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 28481
|
|
* Number of fragmented tasks 246
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3283958138152957
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.9467224091 0.596E-03 1.2536205524 0.3113375091 19.5303
|
|
28 -153.9458000927 0.167E-03 1.2499213999 0.3111069860 22.6633
|
|
31 -153.9457771110 0.122E-03 1.2498356982 0.3111008691 23.8293
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 39986
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.827609 0.4779704
|
|
# Total weight 1.827609 1.123519
|
|
|
|
.. >>>>> [ RES MEM : 4.079670 GB ] [ VIRT MEM : 9.386860 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 142.616919 s ] [ CPU TIME: 9575.936221 s ] <<<<< ..
|
|
|
|
* Number of generators 28107
|
|
|
|
.. >>>>> [ RES MEM : 4.079670 GB ] [ VIRT MEM : 9.386860 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 142.617263 s ] [ CPU TIME: 9575.961562 s ] <<<<< ..
|
|
|
|
* Number of selectors 28107
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8976175 0.8974855
|
|
# Total weight 0.8976175 2.109632
|
|
* Correlation ratio 0.5817011292467092
|
|
|
|
Summary at N_det = 28275
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.91248303 -153.57478806
|
|
# Excit. (au) 0.00000000 0.33769496
|
|
# Excit. (eV) 0.00000000 9.18915157
|
|
# PT2 -0.23738373 0.00035614 -0.37101962 0.00011142
|
|
# rPT2 -0.22161830 0.00033249 -0.28298241 0.00008498
|
|
#
|
|
# E+PT2 -154.14986676 0.00035614 -153.94580768 0.00011142
|
|
# E+rPT2 -154.13410133 0.00033249 -153.85777047 0.00008498
|
|
# Excit. (au) 0.00000000 0.00050366 0.20405908 0.00037316
|
|
# Excit. (eV) 0.00000000 0.01370532 5.55273253 0.01015430
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 28275
|
|
N_states = 2
|
|
N_sop = 5217
|
|
|
|
* State 1
|
|
< S^2 > = 1.546969327128719E-012
|
|
E = -153.912483026903
|
|
Variance = 0.907426174502413
|
|
PT norm = 0.266716637991922
|
|
PT2 = -0.237383733562800
|
|
rPT2 = -0.221618302821069
|
|
E+PT2 = -154.149866760466 +/- 3.561420195009291E-004
|
|
E+rPT2 = -154.134101329724 +/- 3.324894622747328E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.295881552759749E-011
|
|
E = -153.574788064222
|
|
Variance = 1.25004950799012
|
|
PT norm = 0.557767762994972
|
|
PT2 = -0.371019617474963
|
|
rPT2 = -0.282982409615021
|
|
E+PT2 = -153.945807681697 +/- 1.114171055018507E-004
|
|
E+rPT2 = -153.857770473837 +/- 8.497955229920510E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.337694962680899 9.18915157328166
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.204059078768737 5.55273253063600
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.276330855886954 7.51934852377202
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.101412062523
|
|
Vee = 149.059236481708
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.679872946868
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -553.755690948090
|
|
Vee = 147.108356037927
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.622727238895
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2635 -154.17605987
|
|
-0.3190 -154.17206187
|
|
-0.3683 -154.17156810
|
|
-0.4032 -154.17195425
|
|
-0.4268 -154.17280705
|
|
-0.4431 -154.17377631
|
|
-0.4545 -154.17475392
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2008 -153.24937335 0.92668652 25.21643439
|
|
-0.3233 -153.54676408 0.62529779 17.01522617
|
|
-0.3292 -153.63651632 0.53505178 14.55950620
|
|
-0.3331 -153.71096544 0.46098880 12.54414911
|
|
-0.1822 -153.38989825 0.78290880 21.30404180
|
|
-0.1804 -153.28536780 0.88840851 24.17483636
|
|
-0.2441 -153.25482186 0.91993205 25.03263600
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 13556
|
|
* Number of unique beta determinants 13556
|
|
|
|
.. >>>>> [ RES MEM : 4.088184 GB ] [ VIRT MEM : 9.386860 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 143.016897 s ] [ CPU TIME: 9604.112006 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 68119
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1305107511579990
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.9119520077 0.000150 0.256E-01 -153.5742929199 0.000144 0.341E+00
|
|
2 -153.9861795468 0.000004 0.135E-02 -153.6479757958 0.000010 0.448E-01
|
|
3 -153.9869974235 0.000001 0.792E-04 -153.6848620546 0.000024 0.169E-01
|
|
4 -153.9870940311 0.000000 0.275E-05 -153.6935656480 0.000009 0.552E-03
|
|
5 -153.9870990935 0.000000 0.151E-06 -153.6944207952 0.000001 0.619E-04
|
|
6 -153.9870993920 0.000000 0.691E-08 -153.6945134607 0.000000 0.689E-05
|
|
7 -153.9870994060 0.000000 0.286E-09 -153.6945227590 0.000000 0.514E-06
|
|
8 -153.9870994066 0.000000 0.113E-10 -153.6945234101 0.000000 0.300E-07
|
|
9 -153.9870994066 0.000000 0.483E-12 -153.6945234524 0.000000 0.221E-08
|
|
10 -153.9870994066 0.000000 0.233E-13 -153.6945234550 0.000000 0.309E-09
|
|
11 -153.9870994066 0.000000 0.104E-14 -153.6945234552 0.000000 0.843E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.171127 GB ] [ VIRT MEM : 9.479637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 146.665205 s ] [ CPU TIME: 9863.690020 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.134571 GB ] [ VIRT MEM : 9.433243 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 146.670242 s ] [ CPU TIME: 9864.047545 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.9870994066133
|
|
* S^2 of state 1 0.2108381538353405E-11
|
|
* Energy of state 2 -153.6945234552359
|
|
* S^2 of state 2 0.9701951832342332E-09
|
|
* Saved determinants 68119
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8976175 0.8974855
|
|
# Total weight 0.8976175 1.497227
|
|
|
|
.. >>>>> [ RES MEM : 4.106430 GB ] [ VIRT MEM : 9.400436 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 148.075888 s ] [ CPU TIME: 9920.921582 s ] <<<<< ..
|
|
|
|
* Number of generators 66894
|
|
|
|
.. >>>>> [ RES MEM : 4.106430 GB ] [ VIRT MEM : 9.400436 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 148.076341 s ] [ CPU TIME: 9920.954906 s ] <<<<< ..
|
|
|
|
* Number of selectors 66894
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 7
|
|
* PT2 Energy denominator -153.9870994066133
|
|
* PT2 Energy denominator -153.6945234552359
|
|
|
|
.. >>>>> [ RES MEM : 4.118835 GB ] [ VIRT MEM : 9.412071 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 148.138455 s ] [ CPU TIME: 9925.353698 s ] <<<<< ..
|
|
|
|
* Number of generators 62681
|
|
|
|
.. >>>>> [ RES MEM : 4.118835 GB ] [ VIRT MEM : 9.412071 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 148.139224 s ] [ CPU TIME: 9925.408573 s ] <<<<< ..
|
|
|
|
* Number of selectors 62681
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 7
|
|
* Number of tasks 75225
|
|
* Number of fragmented tasks 9324
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7661410677060485
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1520538310 0.111E-02 0.6966157741 0.0446808486 14.3310
|
|
6 -154.1523177619 0.757E-03 0.6978373444 0.0447508146 17.3078
|
|
8 -154.1527095901 0.618E-03 0.7012641931 0.0447696772 18.6688
|
|
9 -154.1525917256 0.556E-03 0.7013281506 0.0447131529 20.0969
|
|
10 -154.1526082560 0.478E-03 0.7019420934 0.0446929146 21.6338
|
|
13 -154.1529039713 0.362E-03 0.7031563928 0.0447647777 23.7019
|
|
14 -154.1528186075 0.346E-03 0.7033604209 0.0447240879 26.5587
|
|
15 -154.1527620848 0.362E-03 0.7027622907 0.0447215004 31.0480
|
|
19 -154.1525753560 0.292E-03 0.7021713955 0.0446690625 35.0122
|
|
24 -154.1527097702 0.212E-03 0.7023943209 0.0447141179 36.5211
|
|
27 -154.1527924256 0.199E-03 0.7024664115 0.0447415405 37.9531
|
|
28 -154.1528528488 0.201E-03 0.7028794903 0.0447501524 40.8071
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 4.965858 GB ] [ VIRT MEM : 10.113689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 189.258609 s ] [ CPU TIME: 12852.846849 s ] <<<<< ..
|
|
|
|
* Number of generators 66858
|
|
|
|
.. >>>>> [ RES MEM : 4.965858 GB ] [ VIRT MEM : 10.113689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 189.259061 s ] [ CPU TIME: 12852.879403 s ] <<<<< ..
|
|
|
|
* Number of selectors 66858
|
|
* Number of comb teeth 66
|
|
* pt2_n_tasks_max 7
|
|
* Number of tasks 70056
|
|
* Number of fragmented tasks 2093
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7663465427607298
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1101957317 0.381E-03 1.3631097814 0.1489259405 35.8479
|
|
50 -154.1101047031 0.118E-03 1.3613923729 0.1489577102 40.0646
|
|
58 -154.1101209516 0.938E-04 1.3615080868 0.1489596953 42.2155
|
|
67 -154.1101457149 0.826E-04 1.3615971398 0.1489661898 45.1378
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 96334
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8976175 0.8974855
|
|
# Total weight 0.8976175 1.497227
|
|
|
|
.. >>>>> [ RES MEM : 5.170372 GB ] [ VIRT MEM : 10.329643 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 234.674884 s ] [ CPU TIME: 16096.563397 s ] <<<<< ..
|
|
|
|
* Number of generators 66894
|
|
|
|
.. >>>>> [ RES MEM : 5.170372 GB ] [ VIRT MEM : 10.329643 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 234.675327 s ] [ CPU TIME: 16096.596526 s ] <<<<< ..
|
|
|
|
* Number of selectors 66894
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 7
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.4611098 1.310315
|
|
# Total weight 0.4611098 2.185927
|
|
* Correlation ratio 0.7069892674005390
|
|
|
|
Summary at N_det = 68119
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.98709941 -153.69452346
|
|
# Excit. (au) 0.00000000 0.29257595
|
|
# Excit. (eV) 0.00000000 7.96140026
|
|
# PT2 -0.16575344 0.00020108 -0.41567992 0.00007127
|
|
# rPT2 -0.15865367 0.00019246 -0.36178249 0.00006203
|
|
#
|
|
# E+PT2 -154.15285285 0.00020108 -154.11020337 0.00007127
|
|
# E+rPT2 -154.14575307 0.00019246 -154.05630594 0.00006203
|
|
# Excit. (au) 0.00000000 0.00028437 0.04264948 0.00021333
|
|
# Excit. (eV) 0.00000000 0.00773798 1.16055184 0.00580511
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 68119
|
|
N_states = 2
|
|
N_sop = 11463
|
|
|
|
* State 1
|
|
< S^2 > = 2.108381538353405E-012
|
|
E = -153.987099406613
|
|
Variance = 0.702879490307248
|
|
PT norm = 0.211542318181362
|
|
PT2 = -0.165753442222863
|
|
rPT2 = -0.158653666472335
|
|
E+PT2 = -154.152852848836 +/- 2.010767308542998E-004
|
|
E+rPT2 = -154.145753073086 +/- 1.924639402022947E-004
|
|
|
|
* State 2
|
|
< S^2 > = 9.701951832342332E-010
|
|
E = -153.694523455236
|
|
Variance = 1.36193829439657
|
|
PT norm = 0.385975964705237
|
|
PT2 = -0.415679916314817
|
|
rPT2 = -0.361782485813182
|
|
E+PT2 = -154.110203371551 +/- 7.127010864660133E-005
|
|
E+rPT2 = -154.056305941049 +/- 6.202916248379717E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.292575951377358 7.96140026063734
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 4.264947728540430E-002 1.16055184295759
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 8.944713203649712E-002 2.43398138827257
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.216503234361
|
|
Vee = 149.013930351451
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.765653869252
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.210076845744
|
|
Vee = 149.488344158273
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.577389625191
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2216 -154.17511228
|
|
-0.2635 -154.17539015
|
|
-0.3190 -154.17383371
|
|
-0.3683 -154.17313401
|
|
-0.4032 -154.17309252
|
|
-0.4268 -154.17347520
|
|
-0.4431 -154.17402238
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2830 -153.14480105 1.03031123 28.03620754
|
|
-0.2008 -153.20847485 0.96691531 26.31111592
|
|
-0.3233 -153.29003099 0.88380273 24.04950652
|
|
-0.3292 -153.36043335 0.81270066 22.11472015
|
|
-0.3331 -153.42963363 0.74345889 20.23055472
|
|
-0.1822 -153.23256597 0.94090922 25.60345405
|
|
-0.1804 -153.16246739 1.01155499 27.52582407
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 27422
|
|
* Number of unique alpha determinants 27422
|
|
|
|
.. >>>>> [ RES MEM : 5.188759 GB ] [ VIRT MEM : 10.346329 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 236.111408 s ] [ CPU TIME: 16199.303472 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 164231
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.2989371232688427
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.9867629895 0.000077 0.111E-01 -153.6942921027 0.000107 0.965E-01
|
|
2 -154.0212184512 0.000001 0.267E-03 -153.9026148829 0.000018 0.842E-01
|
|
3 -154.0214586265 0.000000 0.407E-04 -153.9446051422 0.000008 0.893E-02
|
|
4 -154.0214934828 0.000000 0.186E-05 -153.9694581205 0.000006 0.146E-02
|
|
5 -154.0214970009 0.000000 0.237E-06 -153.9724490465 0.000001 0.136E-03
|
|
6 -154.0214973644 0.000000 0.138E-07 -153.9726821580 0.000000 0.937E-05
|
|
7 -154.0214973893 0.000000 0.823E-09 -153.9726998514 0.000000 0.645E-06
|
|
8 -154.0214973908 0.000000 0.451E-10 -153.9727009733 0.000000 0.308E-07
|
|
9 -154.0214973909 0.000000 0.204E-11 -153.9727010301 0.000000 0.128E-08
|
|
10 -154.0214973909 0.000000 0.930E-13 -153.9727010325 0.000000 0.575E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.446655 GB ] [ VIRT MEM : 10.636143 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 248.708349 s ] [ CPU TIME: 17099.138872 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.366055 GB ] [ VIRT MEM : 10.525295 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 248.717518 s ] [ CPU TIME: 17099.798227 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0214973909295
|
|
* S^2 of state 1 0.5789678123078941E-12
|
|
* Energy of state 2 -153.9727010325164
|
|
* S^2 of state 2 0.6317314913315928E-11
|
|
* Saved determinants 164231
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.4611098 1.310315
|
|
# Total weight 0.4611098 1.420110
|
|
|
|
.. >>>>> [ RES MEM : 5.274040 GB ] [ VIRT MEM : 10.428284 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 251.437991 s ] [ CPU TIME: 17167.268283 s ] <<<<< ..
|
|
|
|
* Number of generators 162985
|
|
|
|
.. >>>>> [ RES MEM : 5.274040 GB ] [ VIRT MEM : 10.428284 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 251.438660 s ] [ CPU TIME: 17167.316774 s ] <<<<< ..
|
|
|
|
* Number of selectors 162985
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
* PT2 Energy denominator -154.0214973909295
|
|
* PT2 Energy denominator -153.9727010325164
|
|
|
|
.. >>>>> [ RES MEM : 5.325397 GB ] [ VIRT MEM : 10.480038 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 251.558602 s ] [ CPU TIME: 17175.922780 s ] <<<<< ..
|
|
|
|
* Number of generators 155913
|
|
|
|
.. >>>>> [ RES MEM : 5.325397 GB ] [ VIRT MEM : 10.480038 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 251.559274 s ] [ CPU TIME: 17175.971575 s ] <<<<< ..
|
|
|
|
* Number of selectors 155913
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 16
|
|
* Number of tasks 202650
|
|
* Number of fragmented tasks 12447
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.822519620917737
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1552397472 0.182E-02 0.6086410481 0.0336263525 20.9017
|
|
4 -154.1552534817 0.122E-02 0.6095810447 0.0335834383 22.3760
|
|
5 -154.1546335590 0.908E-03 0.6054470901 0.0334613335 24.3210
|
|
6 -154.1551348708 0.851E-03 0.6065437742 0.0336138663 26.9308
|
|
7 -154.1551840438 0.714E-03 0.6067962343 0.0336165349 30.8417
|
|
9 -154.1558920824 0.752E-03 0.6101800146 0.0337734300 33.5883
|
|
10 -154.1562582330 0.769E-03 0.6127005541 0.0338299145 34.7078
|
|
11 -154.1561640929 0.700E-03 0.6126581713 0.0337860307 37.7124
|
|
13 -154.1563958673 0.600E-03 0.6134221124 0.0338485572 39.4447
|
|
14 -154.1564440183 0.557E-03 0.6127727868 0.0338918823 42.5187
|
|
18 -154.1565909873 0.490E-03 0.6134105964 0.0339268915 45.6279
|
|
19 -154.1567045688 0.494E-03 0.6141517682 0.0339472422 47.7199
|
|
20 -154.1566512783 0.472E-03 0.6136255778 0.0339418479 54.2617
|
|
21 -154.1565709898 0.456E-03 0.6133757752 0.0339159249 56.4328
|
|
25 -154.1565844177 0.419E-03 0.6135969581 0.0339119333 63.5507
|
|
30 -154.1566744322 0.361E-03 0.6144679964 0.0339213578 82.0388
|
|
45 -154.1569082571 0.268E-03 0.6153082552 0.0339889340 84.4877
|
|
48 -154.1568445646 0.252E-03 0.6148397774 0.0339795093 85.9795
|
|
50 -154.1567921388 0.247E-03 0.6147271524 0.0339626234 88.5921
|
|
52 -154.1567714789 0.227E-03 0.6146435992 0.0339575186 90.9128
|
|
55 -154.1566860327 0.217E-03 0.6142255440 0.0339396840 93.8607
|
|
56 -154.1567124370 0.215E-03 0.6144452352 0.0339433840 113.4049
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 6.010326 GB ] [ VIRT MEM : 10.817772 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 365.686385 s ] [ CPU TIME: 25301.749552 s ] <<<<< ..
|
|
|
|
* Number of generators 162913
|
|
|
|
.. >>>>> [ RES MEM : 6.010326 GB ] [ VIRT MEM : 10.817772 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 365.687059 s ] [ CPU TIME: 25301.798530 s ] <<<<< ..
|
|
|
|
* Number of selectors 162913
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
* Number of tasks 199507
|
|
* Number of fragmented tasks 10378
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.822904070876539
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1436944485 0.193E-02 0.7500611115 0.0438130738 33.0614
|
|
4 -154.1447957648 0.176E-02 0.7539511808 0.0441218226 34.4479
|
|
5 -154.1443369213 0.141E-02 0.7503273381 0.0440661692 36.7456
|
|
6 -154.1444749730 0.115E-02 0.7505469935 0.0441151824 38.7082
|
|
7 -154.1446431710 0.973E-03 0.7509085647 0.0441880050 43.2965
|
|
8 -154.1445971179 0.838E-03 0.7510970124 0.0441577724 45.3664
|
|
9 -154.1446795974 0.755E-03 0.7514184362 0.0441867438 48.0974
|
|
11 -154.1448238756 0.614E-03 0.7519489956 0.0442447972 50.5404
|
|
12 -154.1444974840 0.645E-03 0.7508701246 0.0441677032 53.7335
|
|
14 -154.1440045320 0.599E-03 0.7491134692 0.0440300773 58.0844
|
|
17 -154.1439773990 0.494E-03 0.7497216574 0.0440011863 60.3754
|
|
19 -154.1438975358 0.486E-03 0.7491897065 0.0439868703 62.1324
|
|
20 -154.1438902524 0.461E-03 0.7494246784 0.0439768551 66.7450
|
|
22 -154.1437865708 0.400E-03 0.7490682696 0.0439432618 68.6274
|
|
23 -154.1438312486 0.385E-03 0.7492319085 0.0439572398 70.9994
|
|
24 -154.1438771565 0.371E-03 0.7497185570 0.0439617396 72.4894
|
|
27 -154.1436528657 0.336E-03 0.7485470556 0.0439145699 76.2244
|
|
28 -154.1435395087 0.273E-03 0.7479961873 0.0438880245 80.8836
|
|
30 -154.1435501986 0.255E-03 0.7484010439 0.0438818620 85.1746
|
|
34 -154.1435742118 0.252E-03 0.7491003350 0.0438678965 90.3506
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 232257
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.4611098 1.310315
|
|
# Total weight 0.4611098 1.420110
|
|
|
|
.. >>>>> [ RES MEM : 6.044636 GB ] [ VIRT MEM : 10.826401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 456.793157 s ] [ CPU TIME: 31785.201444 s ] <<<<< ..
|
|
|
|
* Number of generators 162985
|
|
|
|
.. >>>>> [ RES MEM : 6.044636 GB ] [ VIRT MEM : 10.826401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 456.793807 s ] [ CPU TIME: 31785.248305 s ] <<<<< ..
|
|
|
|
* Number of selectors 162985
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.1964723 3.375000
|
|
# Total weight 0.1964723 3.657801
|
|
* Correlation ratio 0.7613188918833330
|
|
|
|
Summary at N_det = 164231
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.02149739 -153.97270103
|
|
# Excit. (au) 0.00000000 0.04879636
|
|
# Excit. (eV) 0.00000000 1.32781706
|
|
# PT2 -0.13523848 0.00020855 -0.17094845 0.00022496
|
|
# rPT2 -0.13079782 0.00020170 -0.16376281 0.00021550
|
|
#
|
|
# E+PT2 -154.15673587 0.00020855 -154.14364948 0.00022496
|
|
# E+rPT2 -154.15229521 0.00020170 -154.13646385 0.00021550
|
|
# Excit. (au) 0.00000000 0.00029493 0.01308639 0.00030675
|
|
# Excit. (eV) 0.00000000 0.00802547 0.35609888 0.00834718
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 164231
|
|
N_states = 2
|
|
N_sop = 27925
|
|
|
|
* State 1
|
|
< S^2 > = 5.789678123078941E-013
|
|
E = -154.021497390929
|
|
Variance = 0.614507620461383
|
|
PT norm = 0.184256761315570
|
|
PT2 = -0.135238476787760
|
|
rPT2 = -0.130797818379933
|
|
E+PT2 = -154.156735867717 +/- 2.085474627830497E-004
|
|
E+rPT2 = -154.152295209309 +/- 2.016996479744575E-004
|
|
|
|
* State 2
|
|
< S^2 > = 6.317314913315928E-012
|
|
E = -153.972701032516
|
|
Variance = 0.749610469938281
|
|
PT norm = 0.209471484986601
|
|
PT2 = -0.170948447612538
|
|
rPT2 = -0.163762813268143
|
|
E+PT2 = -154.143649480129 +/- 2.249566449863746E-004
|
|
E+rPT2 = -154.136463845785 +/- 2.155008340867179E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.879635841305685E-002 1.32781706342912
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.308638758827921E-002 0.356098883266556
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.583136352485326E-002 0.430793512247518
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.282654524883
|
|
Vee = 149.004707798405
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.806629728505
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.826941760070
|
|
Vee = 148.733157280957
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.671263839552
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1587 -154.18301397
|
|
-0.2216 -154.17773416
|
|
-0.2635 -154.17719569
|
|
-0.3190 -154.17571054
|
|
-0.3683 -154.17486409
|
|
-0.4032 -154.17459948
|
|
-0.4268 -154.17472874
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3618 -154.20275465 -0.01974068 -0.53717155
|
|
-0.2830 -154.16803673 0.00969743 0.26388064
|
|
-0.2008 -153.86650783 0.31068786 8.45425050
|
|
-0.3233 -153.93689060 0.23881993 6.49862392
|
|
-0.3292 -153.98794579 0.18691829 5.08630783
|
|
-0.3331 -154.03411326 0.14048622 3.82282626
|
|
-0.1822 -153.73222297 0.44250577 12.04120004
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 62983
|
|
* Number of unique alpha determinants 62983
|
|
|
|
.. >>>>> [ RES MEM : 6.109734 GB ] [ VIRT MEM : 10.891254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 463.755701 s ] [ CPU TIME: 32284.723183 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 395380
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.7105404138565063
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0196858287 0.000703 0.156E-01 -153.9714838960 0.000509 0.222E-01
|
|
2 -154.0702380557 0.000013 0.608E-03 -154.0438327191 0.000010 0.936E-03
|
|
3 -154.0708466075 0.000001 0.825E-04 -154.0450402857 0.000001 0.153E-03
|
|
4 -154.0709244257 0.000000 0.550E-05 -154.0452322355 0.000000 0.327E-04
|
|
5 -154.0709346002 0.000000 0.107E-05 -154.0452921043 0.000000 0.527E-05
|
|
6 -154.0709362416 0.000000 0.109E-06 -154.0453044421 0.000000 0.501E-06
|
|
7 -154.0709364442 0.000000 0.896E-08 -154.0453055352 0.000000 0.419E-07
|
|
8 -154.0709364616 0.000000 0.738E-09 -154.0453056203 0.000000 0.291E-08
|
|
9 -154.0709364630 0.000000 0.626E-10 -154.0453056262 0.000000 0.164E-09
|
|
10 -154.0709364631 0.000000 0.430E-11 -154.0453056265 0.000000 0.884E-11
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.518879 GB ] [ VIRT MEM : 11.371159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 528.921554 s ] [ CPU TIME: 36894.762855 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.147869 GB ] [ VIRT MEM : 10.929253 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 528.969557 s ] [ CPU TIME: 36898.211235 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0709364631253
|
|
* S^2 of state 1 0.1904160876362528E-11
|
|
* Energy of state 2 -154.0453056265124
|
|
* S^2 of state 2 0.1215574960937883E-11
|
|
* Saved determinants 395380
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.1964723 3.375000
|
|
# Total weight 0.1964723 3.634766
|
|
|
|
.. >>>>> [ RES MEM : 6.092579 GB ] [ VIRT MEM : 10.868198 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 535.090306 s ] [ CPU TIME: 37002.275565 s ] <<<<< ..
|
|
|
|
* Number of generators 393855
|
|
|
|
.. >>>>> [ RES MEM : 6.092579 GB ] [ VIRT MEM : 10.868198 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 535.091500 s ] [ CPU TIME: 37002.360732 s ] <<<<< ..
|
|
|
|
* Number of selectors 393855
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 40
|
|
* PT2 Energy denominator -154.0709364631253
|
|
* PT2 Energy denominator -154.0453056265124
|
|
|
|
.. >>>>> [ RES MEM : 6.208363 GB ] [ VIRT MEM : 10.988312 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 535.405801 s ] [ CPU TIME: 37024.620284 s ] <<<<< ..
|
|
|
|
* Number of generators 389294
|
|
|
|
.. >>>>> [ RES MEM : 6.208363 GB ] [ VIRT MEM : 10.988312 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 535.406976 s ] [ CPU TIME: 37024.704038 s ] <<<<< ..
|
|
|
|
* Number of selectors 389294
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 39
|
|
* Number of tasks 521250
|
|
* Number of fragmented tasks 19481
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 4.363610824123025
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1633900015 0.301E-02 0.4810073432 0.0198273678 78.1233
|
|
11 -154.1634284914 0.962E-03 0.4758313953 0.0200354673 96.6802
|
|
16 -154.1634057302 0.628E-03 0.4763331951 0.0200010972 124.8507
|
|
28 -154.1637220500 0.377E-03 0.4780381869 0.0200630293 126.9628
|
|
29 -154.1637118186 0.364E-03 0.4775296387 0.0200736908 134.7840
|
|
32 -154.1636011575 0.344E-03 0.4763897500 0.0200671397 137.6883
|
|
34 -154.1636071876 0.325E-03 0.4759862626 0.0200815994 162.4231
|
|
38 -154.1636086334 0.293E-03 0.4762608872 0.0200723051 164.5860
|
|
43 -154.1636878009 0.284E-03 0.4763143511 0.0200942632 171.6140
|
|
44 -154.1636375504 0.265E-03 0.4757364439 0.0200947571 178.2821
|
|
47 -154.1637377259 0.270E-03 0.4765319558 0.0201061764 182.7453
|
|
50 -154.1637103607 0.251E-03 0.4760244843 0.0201132090 195.8218
|
|
55 -154.1637160056 0.245E-03 0.4763270916 0.0201074119 205.2140
|
|
56 -154.1637279514 0.241E-03 0.4763860849 0.0201112695 213.3040
|
|
65 -154.1638010784 0.216E-03 0.4767042861 0.0201317106 221.7373
|
|
70 -154.1638627952 0.203E-03 0.4768190633 0.0201499068 226.9020
|
|
71 -154.1638263284 0.204E-03 0.4765865519 0.0201437083 230.7591
|
|
79 -154.1637682244 0.189E-03 0.4762432424 0.0201296626 232.7450
|
|
81 -154.1638122804 0.186E-03 0.4764996880 0.0201382665 234.6551
|
|
82 -154.1638390796 0.186E-03 0.4767377322 0.0201394451 238.4831
|
|
83 -154.1638386485 0.183E-03 0.4767407649 0.0201392485 240.7730
|
|
84 -154.1638672127 0.184E-03 0.4769183539 0.0201439303 243.9520
|
|
85 -154.1638681407 0.181E-03 0.4769019152 0.0201445537 245.4352
|
|
87 -154.1638494550 0.169E-03 0.4768871516 0.0201376917 249.9810
|
|
89 -154.1638852729 0.168E-03 0.4770769199 0.0201444622 265.3300
|
|
95 -154.1638491683 0.166E-03 0.4767514602 0.0201391303 269.2123
|
|
96 -154.1637945115 0.166E-03 0.4764499029 0.0201288334 278.2728
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 7.190865 GB ] [ VIRT MEM : 11.535942 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 815.753063 s ] [ CPU TIME: 56992.149454 s ] <<<<< ..
|
|
|
|
* Number of generators 393669
|
|
|
|
.. >>>>> [ RES MEM : 7.190865 GB ] [ VIRT MEM : 11.535942 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 815.754273 s ] [ CPU TIME: 56992.235788 s ] <<<<< ..
|
|
|
|
* Number of selectors 393669
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 40
|
|
* Number of tasks 507579
|
|
* Number of fragmented tasks 18974
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 4.363865508250893
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1513004369 0.600E-03 0.5341093214 0.0230786150 75.2999
|
|
4 -154.1514602984 0.444E-03 0.5363174117 0.0230473280 92.1833
|
|
6 -154.1510174190 0.390E-03 0.5351206119 0.0229052035 98.5723
|
|
7 -154.1512478353 0.425E-03 0.5361906797 0.0229568473 107.0666
|
|
8 -154.1513839653 0.392E-03 0.5376885983 0.0229594398 108.1054
|
|
9 -154.1512356734 0.336E-03 0.5367822777 0.0229283475 119.1903
|
|
11 -154.1512071356 0.245E-03 0.5369749496 0.0229008656 123.1774
|
|
12 -154.1512732374 0.315E-03 0.5374925226 0.0229172008 126.0253
|
|
13 -154.1514699072 0.352E-03 0.5388847257 0.0229450524 131.8367
|
|
14 -154.1515934805 0.349E-03 0.5394360073 0.0229718433 140.7514
|
|
17 -154.1514168449 0.288E-03 0.5381603732 0.0229566276 151.4958
|
|
21 -154.1512771298 0.375E-03 0.5373952188 0.0229162388 159.6183
|
|
22 -154.1512092652 0.364E-03 0.5367806985 0.0229114325 169.8308
|
|
26 -154.1513861951 0.357E-03 0.5382374795 0.0229375794 173.4573
|
|
27 -154.1515441764 0.379E-03 0.5392748301 0.0229640255 178.8793
|
|
28 -154.1516444211 0.378E-03 0.5398403495 0.0229830085 183.1423
|
|
29 -154.1516814255 0.367E-03 0.5401456213 0.0229853376 186.8314
|
|
31 -154.1517669439 0.349E-03 0.5406886200 0.0230029977 192.8593
|
|
32 -154.1519347868 0.311E-03 0.5413810853 0.0230441560 204.1389
|
|
35 -154.1519297934 0.287E-03 0.5414621488 0.0230361257 212.4503
|
|
38 -154.1520297007 0.285E-03 0.5418925232 0.0230628263 214.5893
|
|
40 -154.1521216583 0.278E-03 0.5425446529 0.0230764536 223.9513
|
|
42 -154.1522128825 0.264E-03 0.5431414168 0.0230922650 225.8896
|
|
43 -154.1521230939 0.264E-03 0.5426483265 0.0230738144 231.9353
|
|
46 -154.1521449835 0.254E-03 0.5431425833 0.0230689933 235.8773
|
|
47 -154.1520496529 0.244E-03 0.5426196935 0.0230493675 246.5463
|
|
50 -154.1520936723 0.221E-03 0.5428588105 0.0230583623 249.5424
|
|
52 -154.1520476876 0.215E-03 0.5425325250 0.0230508501 250.6753
|
|
53 -154.1520602359 0.211E-03 0.5426680831 0.0230519723 252.2514
|
|
54 -154.1520295778 0.214E-03 0.5426226721 0.0230424285 255.3375
|
|
55 -154.1520294951 0.210E-03 0.5426716056 0.0230409615 257.1573
|
|
58 -154.1519690795 0.205E-03 0.5424067417 0.0230280085 272.1907
|
|
65 -154.1520310726 0.204E-03 0.5426478734 0.0230431376 275.7816
|
|
69 -154.1520606341 0.200E-03 0.5429182267 0.0230459325 286.6989
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 559151
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.1964723 3.375000
|
|
# Total weight 0.1964723 3.634766
|
|
|
|
.. >>>>> [ RES MEM : 6.773449 GB ] [ VIRT MEM : 10.908016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1104.516558 s ] [ CPU TIME: 77553.956024 s ] <<<<< ..
|
|
|
|
* Number of generators 393855
|
|
|
|
.. >>>>> [ RES MEM : 6.773449 GB ] [ VIRT MEM : 10.908016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1104.517739 s ] [ CPU TIME: 77554.041565 s ] <<<<< ..
|
|
|
|
* Number of selectors 393855
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 40
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2430088 2.958821
|
|
# Total weight 0.2430088 3.186555
|
|
* Correlation ratio 0.8367934776940024
|
|
|
|
Summary at N_det = 395380
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.07093646 -154.04530563
|
|
# Excit. (au) 0.00000000 0.02563084
|
|
# Excit. (eV) 0.00000000 0.69745086
|
|
# PT2 -0.09284487 0.00016438 -0.10679846 0.00020172
|
|
# rPT2 -0.09101324 0.00016114 -0.10439167 0.00019717
|
|
#
|
|
# E+PT2 -154.16378133 0.00016438 -154.15210409 0.00020172
|
|
# E+rPT2 -154.16194970 0.00016114 -154.14969730 0.00019717
|
|
# Excit. (au) 0.00000000 0.00023247 0.01167725 0.00026021
|
|
# Excit. (eV) 0.00000000 0.00632576 0.31775418 0.00708073
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 395380
|
|
N_states = 2
|
|
N_sop = 68156
|
|
|
|
* State 1
|
|
< S^2 > = 1.904160876362528E-012
|
|
E = -154.070936463125
|
|
Variance = 0.476426495350112
|
|
PT norm = 0.141862055130763
|
|
PT2 = -9.284486849711956E-002
|
|
rPT2 = -9.101324133295777E-002
|
|
E+PT2 = -154.163781331622 +/- 1.643791301450097E-004
|
|
E+rPT2 = -154.161949704458 +/- 1.611362877039735E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.215574960937883E-012
|
|
E = -154.045305626512
|
|
Variance = 0.543142756335742
|
|
PT norm = 0.151839831891088
|
|
PT2 = -0.106798458723655
|
|
rPT2 = -0.104391673760995
|
|
E+PT2 = -154.152104085236 +/- 2.017167922921438E-004
|
|
E+rPT2 = -154.149697300273 +/- 1.971709500748797E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.563083661291898E-002 0.697450861322698
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.167724638638340E-002 0.317754183098159
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.225240418486351E-002 0.333405030083943
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.341895958407
|
|
Vee = 148.970139586323
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.851000301913
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.786076860953
|
|
Vee = 148.574211341433
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.716740285963
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1308 -154.18403582
|
|
-0.1587 -154.18372826
|
|
-0.2216 -154.18047546
|
|
-0.2635 -154.17947767
|
|
-0.3190 -154.17801186
|
|
-0.3683 -154.17704342
|
|
-0.4032 -154.17659798
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1638 -154.17296555 0.01107027 0.30123761
|
|
-0.3618 -154.19256368 -0.00883542 -0.24042418
|
|
-0.2830 -154.20628333 -0.02580787 -0.70226807
|
|
-0.2008 -154.08235166 0.09712601 2.64293437
|
|
-0.3233 -154.12485724 0.05315462 1.44641139
|
|
-0.3292 -154.15513096 0.02191246 0.59626875
|
|
-0.3331 -154.18271251 -0.00611453 -0.16638501
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 135670
|
|
* Number of unique alpha determinants 135670
|
|
|
|
.. >>>>> [ RES MEM : 6.694107 GB ] [ VIRT MEM : 10.921520 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1126.321322 s ] [ CPU TIME: 79103.743120 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 953714
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 1.665733512490988
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0708120261 0.000099 0.248E-02 -154.0449945315 0.000129 0.417E-02
|
|
2 -154.0794504912 0.000002 0.211E-03 -154.0598023177 0.000003 0.524E-03
|
|
3 -154.0796706801 0.000000 0.348E-04 -154.0602216126 0.000000 0.835E-04
|
|
4 -154.0797532183 0.000000 0.111E-04 -154.0603836977 0.000000 0.258E-04
|
|
5 -154.0797721142 0.000000 0.591E-06 -154.0604398773 0.000000 0.262E-05
|
|
6 -154.0797734365 0.000000 0.596E-07 -154.0604464536 0.000000 0.331E-06
|
|
7 -154.0797735635 0.000000 0.481E-08 -154.0604472120 0.000000 0.300E-07
|
|
8 -154.0797735734 0.000000 0.377E-09 -154.0604472709 0.000000 0.242E-08
|
|
9 -154.0797735742 0.000000 0.355E-10 -154.0604472758 0.000000 0.194E-09
|
|
10 -154.0797735743 0.000000 0.324E-11 -154.0604472762 0.000000 0.145E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.684208 GB ] [ VIRT MEM : 11.160698 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1332.193975 s ] [ CPU TIME: 93597.253775 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.789040 GB ] [ VIRT MEM : 10.093792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1332.308615 s ] [ CPU TIME: 93603.277793 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0797735742826
|
|
* S^2 of state 1 0.1836065337158135E-11
|
|
* Energy of state 2 -154.0604472761604
|
|
* S^2 of state 2 0.3736177393745204E-11
|
|
* Saved determinants 953714
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2430088 2.958821
|
|
# Total weight 0.2430088 3.234023
|
|
|
|
.. >>>>> [ RES MEM : 5.611008 GB ] [ VIRT MEM : 9.917004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1346.953766 s ] [ CPU TIME: 93807.519396 s ] <<<<< ..
|
|
|
|
* Number of generators 947582
|
|
|
|
.. >>>>> [ RES MEM : 5.611008 GB ] [ VIRT MEM : 9.917004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1346.956153 s ] [ CPU TIME: 93807.691377 s ] <<<<< ..
|
|
|
|
* Number of selectors 947582
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 95
|
|
* PT2 Energy denominator -154.0797735742826
|
|
* PT2 Energy denominator -154.0604472761604
|
|
|
|
.. >>>>> [ RES MEM : 5.964184 GB ] [ VIRT MEM : 10.274525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1347.718322 s ] [ CPU TIME: 93856.827478 s ] <<<<< ..
|
|
|
|
* Number of generators 937962
|
|
|
|
.. >>>>> [ RES MEM : 5.964184 GB ] [ VIRT MEM : 10.274525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1347.720663 s ] [ CPU TIME: 93856.996104 s ] <<<<< ..
|
|
|
|
* Number of selectors 937962
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 94
|
|
* Number of tasks 1227061
|
|
* Number of fragmented tasks 23823
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 10.50078055165708
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1667439080 0.472E-03 0.4610769403 0.0180856637 103.3067
|
|
4 -154.1661149844 0.758E-03 0.4551658695 0.0180264040 132.0867
|
|
5 -154.1663751553 0.744E-03 0.4571549446 0.0180808639 156.8024
|
|
6 -154.1667516259 0.718E-03 0.4582293765 0.0182251838 167.4037
|
|
11 -154.1659346693 0.636E-03 0.4553367093 0.0179807499 172.9670
|
|
13 -154.1662205682 0.514E-03 0.4563824382 0.0180480845 183.1510
|
|
14 -154.1663091480 0.483E-03 0.4564955765 0.0180877740 186.3627
|
|
15 -154.1664647055 0.476E-03 0.4575145129 0.0181195397 204.8397
|
|
18 -154.1663644154 0.389E-03 0.4562948450 0.0181192190 220.9933
|
|
20 -154.1663490766 0.369E-03 0.4562617855 0.0181170782 250.6727
|
|
27 -154.1662101993 0.344E-03 0.4557167100 0.0180802476 264.4197
|
|
29 -154.1663454373 0.355E-03 0.4565032842 0.0181021641 291.7117
|
|
32 -154.1665131374 0.347E-03 0.4576253782 0.0181252957 295.2817
|
|
33 -154.1664905309 0.337E-03 0.4575667223 0.0181163507 298.3787
|
|
34 -154.1664797863 0.327E-03 0.4573853437 0.0181149525 310.6047
|
|
35 -154.1664836137 0.318E-03 0.4574488418 0.0181163801 318.9963
|
|
37 -154.1663566041 0.320E-03 0.4562299454 0.0181105342 331.7737
|
|
41 -154.1664381211 0.306E-03 0.4564384434 0.0181348826 362.1417
|
|
43 -154.1664071097 0.283E-03 0.4564539067 0.0181223178 372.8407
|
|
47 -154.1664358372 0.264E-03 0.4567815139 0.0181215917 383.7877
|
|
52 -154.1665486323 0.244E-03 0.4575452369 0.0181402257 388.1607
|
|
55 -154.1664769749 0.235E-03 0.4570459994 0.0181276553 396.5797
|
|
58 -154.1664976119 0.244E-03 0.4570526163 0.0181368251 402.6152
|
|
59 -154.1665464896 0.245E-03 0.4572056995 0.0181517473 404.6980
|
|
62 -154.1664682998 0.241E-03 0.4566636962 0.0181391820 410.1187
|
|
65 -154.1664927046 0.232E-03 0.4570846556 0.0181337020 430.8547
|
|
71 -154.1665358492 0.221E-03 0.4572155106 0.0181439379 455.8277
|
|
78 -154.1666251897 0.218E-03 0.4579194898 0.0181579061 494.6671
|
|
84 -154.1666696188 0.212E-03 0.4582233330 0.0181640720 500.1748
|
|
95 -154.1665723582 0.197E-03 0.4575815275 0.0181499018 503.7337
|
|
96 -154.1665821997 0.195E-03 0.4575932832 0.0181530444 520.2061
|
|
100 -154.1667040729 0.197E-03 0.4584984204 0.0181714575 524.6177
|
|
104 -154.1666591760 0.195E-03 0.4580321531 0.0181707025 566.3797
|
|
115 -154.1664642780 0.180E-03 0.4571670684 0.0181258801 570.6907
|
|
119 -154.1664974503 0.176E-03 0.4573929777 0.0181309571 572.0957
|
|
122 -154.1664873693 0.172E-03 0.4573326190 0.0181282303 587.6663
|
|
123 -154.1664772869 0.171E-03 0.4572619482 0.0181264675 593.9755
|
|
125 -154.1664804933 0.168E-03 0.4573077476 0.0181252364 626.9513
|
|
128 -154.1664654887 0.166E-03 0.4571991184 0.0181226841 628.7563
|
|
131 -154.1664526774 0.167E-03 0.4572463794 0.0181135985 631.6983
|
|
139 -154.1663623055 0.163E-03 0.4566131259 0.0180989154 632.8982
|
|
142 -154.1663518917 0.164E-03 0.4565948692 0.0180946861 643.7542
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 7.737469 GB ] [ VIRT MEM : 11.976501 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1995.922038 s ] [ CPU TIME: 139983.611875 s ] <<<<< ..
|
|
|
|
* Number of generators 946596
|
|
|
|
.. >>>>> [ RES MEM : 7.737469 GB ] [ VIRT MEM : 11.976501 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1995.924492 s ] [ CPU TIME: 139983.786350 s ] <<<<< ..
|
|
|
|
* Number of selectors 946596
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 95
|
|
* Number of tasks 1202378
|
|
* Number of fragmented tasks 25211
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 10.50124577775598
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1545769543 0.193E-02 0.5006908307 0.0193340773 204.4177
|
|
5 -154.1546523789 0.115E-02 0.4990143740 0.0194034645 224.1232
|
|
6 -154.1541950953 0.103E-02 0.4959856174 0.0193087743 229.5512
|
|
7 -154.1544023992 0.821E-03 0.4963944692 0.0193690020 238.2402
|
|
8 -154.1548640976 0.854E-03 0.5010789987 0.0193804992 263.1772
|
|
9 -154.1552714667 0.882E-03 0.5033308483 0.0194565191 282.2672
|
|
12 -154.1553912777 0.688E-03 0.5032008000 0.0195060408 310.0042
|
|
14 -154.1553959231 0.587E-03 0.5019777368 0.0195523384 347.5672
|
|
18 -154.1560844850 0.566E-03 0.5046795535 0.0197282688 379.8002
|
|
27 -154.1563066004 0.434E-03 0.5059595726 0.0197681420 395.6852
|
|
28 -154.1564592340 0.445E-03 0.5068506604 0.0197932587 422.5370
|
|
29 -154.1564742643 0.430E-03 0.5067207275 0.0198028599 426.6442
|
|
30 -154.1564251173 0.418E-03 0.5065474819 0.0197897322 450.5002
|
|
32 -154.1561808779 0.400E-03 0.5055192296 0.0197307583 454.4992
|
|
34 -154.1562186938 0.375E-03 0.5064193404 0.0197190113 458.9172
|
|
35 -154.1562026071 0.365E-03 0.5063474205 0.0197159404 470.8162
|
|
36 -154.1560472357 0.387E-03 0.5052471675 0.0196938535 485.8342
|
|
37 -154.1560465490 0.367E-03 0.5053561407 0.0196870374 506.3832
|
|
40 -154.1560957995 0.356E-03 0.5056715077 0.0196977462 515.5732
|
|
41 -154.1559848579 0.365E-03 0.5049126063 0.0196802987 524.5463
|
|
42 -154.1558979238 0.366E-03 0.5044229990 0.0196660596 526.9392
|
|
43 -154.1558553029 0.360E-03 0.5040240113 0.0196638916 539.8140
|
|
46 -154.1557639321 0.379E-03 0.5035325722 0.0196462681 542.0662
|
|
47 -154.1557956305 0.372E-03 0.5037938382 0.0196504587 572.6822
|
|
50 -154.1556533443 0.351E-03 0.5030261057 0.0196262381 592.4373
|
|
51 -154.1556442446 0.344E-03 0.5029778807 0.0196244881 600.7952
|
|
58 -154.1555650522 0.305E-03 0.5030824861 0.0195952518 608.1422
|
|
62 -154.1556686760 0.296E-03 0.5036775550 0.0196099428 625.5692
|
|
63 -154.1556359754 0.293E-03 0.5034432911 0.0196053260 628.4133
|
|
67 -154.1555921230 0.280E-03 0.5030836415 0.0196003105 634.9562
|
|
68 -154.1555940181 0.276E-03 0.5031279492 0.0195994507 642.5072
|
|
69 -154.1555973171 0.272E-03 0.5031230691 0.0196004134 661.7543
|
|
71 -154.1555428753 0.271E-03 0.5027565050 0.0195910336 668.6503
|
|
74 -154.1556073023 0.267E-03 0.5032579077 0.0195994587 679.8632
|
|
77 -154.1556174603 0.260E-03 0.5033339343 0.0196007622 687.8792
|
|
78 -154.1556082190 0.256E-03 0.5033462909 0.0195972452 720.6482
|
|
84 -154.1556455525 0.250E-03 0.5036599135 0.0195988562 727.9102
|
|
87 -154.1556410716 0.237E-03 0.5035503526 0.0195993692 773.1652
|
|
104 -154.1555884047 0.196E-03 0.5031314411 0.0195876853 784.3132
|
|
105 -154.1555877735 0.194E-03 0.5030985563 0.0195886363 788.8504
|
|
107 -154.1556093620 0.192E-03 0.5033546505 0.0195892250 795.3303
|
|
108 -154.1556104787 0.190E-03 0.5033203141 0.0195908146 806.4902
|
|
109 -154.1556140230 0.188E-03 0.5034439355 0.0195881325 810.4896
|
|
111 -154.1556428782 0.186E-03 0.5036889778 0.0195911510 822.3372
|
|
115 -154.1556989097 0.183E-03 0.5039023285 0.0196064023 825.7654
|
|
118 -154.1557201971 0.181E-03 0.5041098081 0.0196062233 832.8088
|
|
119 -154.1557116350 0.180E-03 0.5041654237 0.0196013917 840.9190
|
|
120 -154.1557213745 0.178E-03 0.5043229551 0.0196001826 856.9739
|
|
123 -154.1557115596 0.175E-03 0.5042438186 0.0195978348 870.9145
|
|
125 -154.1557072682 0.172E-03 0.5042302119 0.0195961832 911.8812
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 1348755
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2430088 2.958821
|
|
# Total weight 0.2430088 3.234023
|
|
|
|
.. >>>>> [ RES MEM : 7.409523 GB ] [ VIRT MEM : 11.375698 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2912.801235 s ] [ CPU TIME: 205293.823260 s ] <<<<< ..
|
|
|
|
* Number of generators 947582
|
|
|
|
.. >>>>> [ RES MEM : 7.409523 GB ] [ VIRT MEM : 11.375698 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2912.803581 s ] [ CPU TIME: 205293.992387 s ] <<<<< ..
|
|
|
|
* Number of selectors 947582
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 95
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.4029080 2.379433
|
|
# Total weight 0.4029080 2.600746
|
|
* Correlation ratio 0.8482618185568619
|
|
|
|
Summary at N_det = 953714
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.07977357 -154.06044728
|
|
# Excit. (au) 0.00000000 0.01932630
|
|
# Excit. (eV) 0.00000000 0.52589556
|
|
# PT2 -0.08659396 0.00016406 -0.09525280 0.00017111
|
|
# rPT2 -0.08505462 0.00016114 -0.09342236 0.00016782
|
|
#
|
|
# E+PT2 -154.16636753 0.00016406 -154.15570007 0.00017111
|
|
# E+rPT2 -154.16482819 0.00016114 -154.15386963 0.00016782
|
|
# Excit. (au) 0.00000000 0.00023201 0.01066746 0.00023705
|
|
# Excit. (eV) 0.00000000 0.00631332 0.29027635 0.00645048
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 953714
|
|
N_states = 2
|
|
N_sop = 122994
|
|
|
|
* State 1
|
|
< S^2 > = 1.836065337158135E-012
|
|
E = -154.079773574283
|
|
Variance = 0.456653952191236
|
|
PT norm = 0.134529601317588
|
|
PT2 = -8.659395532430114E-002
|
|
rPT2 = -8.505461866541929E-002
|
|
E+PT2 = -154.166367529607 +/- 1.640559707764395E-004
|
|
E+rPT2 = -154.164828192948 +/- 1.611396313047194E-004
|
|
|
|
* State 2
|
|
< S^2 > = 3.736177393745204E-012
|
|
E = -154.060447276160
|
|
Variance = 0.504229797527815
|
|
PT norm = 0.139975656574270
|
|
PT2 = -9.525279843490195E-002
|
|
rPT2 = -9.342235696469003E-002
|
|
E+PT2 = -154.155700074595 +/- 1.711099236014405E-004
|
|
E+rPT2 = -154.153869633125 +/- 1.678217608884162E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.932629812225173E-002 0.525895563812758
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.066745501165092E-002 0.290276349475342
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.095855982299554E-002 0.298197717961034
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.341003291326
|
|
Vee = 148.950650880132
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.860759229867
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.923010299994
|
|
Vee = 148.662294183341
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.750449233448
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0910 -154.20591634
|
|
-0.1308 -154.18655492
|
|
-0.1587 -154.18559535
|
|
-0.2216 -154.18234509
|
|
-0.2635 -154.18118155
|
|
-0.3190 -154.17972474
|
|
-0.3683 -154.17871860
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1044 -154.18940413 0.01651220 0.44932015
|
|
-0.1638 -154.17551127 0.01104365 0.30051310
|
|
-0.3618 -154.19031680 -0.00472145 -0.12847736
|
|
-0.2830 -154.21315341 -0.03080832 -0.83833742
|
|
-0.2008 -154.14753443 0.03364713 0.91558535
|
|
-0.3233 -154.18048833 -0.00076359 -0.02077827
|
|
-0.3292 -154.20376111 -0.02504251 -0.68144178
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 285822
|
|
* Number of unique alpha determinants 285822
|
|
|
|
.. >>>>> [ RES MEM : 6.776562 GB ] [ VIRT MEM : 11.125187 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2995.060718 s ] [ CPU TIME: 211108.320839 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2300903
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 3.895952384918928
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0796839058 0.000037 0.227E-02 -154.0602960058 0.000081 0.228E-02
|
|
2 -154.0877433076 0.000001 0.137E-03 -154.0689144394 0.000002 0.317E-03
|
|
3 -154.0878967343 0.000000 0.246E-04 -154.0691533203 0.000000 0.478E-04
|
|
4 -154.0879528157 0.000000 0.985E-05 -154.0692654300 0.000000 0.175E-04
|
|
5 -154.0879718253 0.000000 0.645E-06 -154.0693129427 0.000000 0.228E-05
|
|
6 -154.0879734427 0.000000 0.950E-07 -154.0693189685 0.000000 0.338E-06
|
|
7 -154.0879736376 0.000000 0.933E-08 -154.0693197564 0.000000 0.334E-07
|
|
8 -154.0879736588 0.000000 0.143E-08 -154.0693198228 0.000000 0.292E-08
|
|
9 -154.0879736615 0.000000 0.132E-09 -154.0693198288 0.000000 0.288E-09
|
|
10 -154.0879736618 0.000000 0.163E-10 -154.0693198294 0.000000 0.258E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.877506 GB ] [ VIRT MEM : 13.630821 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3794.780760 s ] [ CPU TIME: 267250.593146 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.717510 GB ] [ VIRT MEM : 11.058544 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3795.025696 s ] [ CPU TIME: 267257.338697 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0879736617706
|
|
* S^2 of state 1 0.1637033402431518E-11
|
|
* Energy of state 2 -154.0693198294469
|
|
* S^2 of state 2 0.6171007243574363E-11
|
|
* Saved determinants 2300903
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.4029080 2.379433
|
|
# Total weight 0.4029080 2.635242
|
|
|
|
.. >>>>> [ RES MEM : 6.164089 GB ] [ VIRT MEM : 10.506458 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3830.933266 s ] [ CPU TIME: 267691.870769 s ] <<<<< ..
|
|
|
|
* Number of generators 2280038
|
|
|
|
.. >>>>> [ RES MEM : 6.164089 GB ] [ VIRT MEM : 10.506458 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3830.938538 s ] [ CPU TIME: 267692.239207 s ] <<<<< ..
|
|
|
|
* Number of selectors 2280038
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 229
|
|
* PT2 Energy denominator -154.0879736617706
|
|
* PT2 Energy denominator -154.0693198294469
|
|
|
|
.. >>>>> [ RES MEM : 7.000172 GB ] [ VIRT MEM : 11.345894 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3832.857754 s ] [ CPU TIME: 267787.844729 s ] <<<<< ..
|
|
|
|
* Number of generators 2256801
|
|
|
|
.. >>>>> [ RES MEM : 7.000172 GB ] [ VIRT MEM : 11.345894 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3832.862955 s ] [ CPU TIME: 267788.218815 s ] <<<<< ..
|
|
|
|
* Number of selectors 2256801
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 226
|
|
* Number of tasks 2923319
|
|
* Number of fragmented tasks 28739
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 25.30871543761343
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1658117181 0.185E-02 0.4190924150 0.0157199656 273.9462
|
|
4 -154.1667205855 0.159E-02 0.4247830798 0.0158856027 277.8463
|
|
5 -154.1667019639 0.100E-02 0.4250654617 0.0158681329 325.3459
|
|
6 -154.1670715658 0.896E-03 0.4281520340 0.0159132078 341.5241
|
|
7 -154.1673973596 0.824E-03 0.4310060444 0.0159545032 409.1260
|
|
9 -154.1671590733 0.622E-03 0.4298501157 0.0159042859 423.9671
|
|
10 -154.1675250682 0.670E-03 0.4323030966 0.0159526736 431.7702
|
|
11 -154.1676477615 0.632E-03 0.4325882847 0.0159955630 435.2656
|
|
12 -154.1676646744 0.576E-03 0.4323873301 0.0160049996 479.4180
|
|
13 -154.1677918094 0.544E-03 0.4335724672 0.0160106910 486.2002
|
|
15 -154.1684203225 0.691E-03 0.4365414800 0.0161428619 574.1938
|
|
18 -154.1683922157 0.589E-03 0.4365767914 0.0161285346 584.8851
|
|
19 -154.1686259534 0.550E-03 0.4378191367 0.0161746043 589.9030
|
|
20 -154.1686040897 0.522E-03 0.4378249944 0.0161680549 599.4112
|
|
21 -154.1685547508 0.499E-03 0.4372882519 0.0161672412 647.1792
|
|
23 -154.1684803639 0.472E-03 0.4371476729 0.0161425290 715.3995
|
|
29 -154.1685366992 0.428E-03 0.4375903473 0.0161507812 790.9051
|
|
32 -154.1684547033 0.388E-03 0.4372972172 0.0161405385 824.1746
|
|
33 -154.1684706568 0.377E-03 0.4374604144 0.0161427962 825.8734
|
|
35 -154.1686744995 0.387E-03 0.4388769299 0.0161719671 863.7538
|
|
39 -154.1686248944 0.363E-03 0.4383019102 0.0161799121 880.7250
|
|
42 -154.1686223709 0.342E-03 0.4385375760 0.0161724252 922.6271
|
|
43 -154.1687196455 0.338E-03 0.4390747239 0.0161912506 954.1020
|
|
47 -154.1687118841 0.316E-03 0.4391850730 0.0161820916 1014.4571
|
|
49 -154.1688009008 0.310E-03 0.4396921091 0.0161980974 1036.0041
|
|
52 -154.1688575947 0.311E-03 0.4399230434 0.0162091613 1047.1868
|
|
53 -154.1688596350 0.297E-03 0.4398791850 0.0162124394 1072.4170
|
|
54 -154.1688475747 0.292E-03 0.4398085206 0.0162105328 1074.2840
|
|
58 -154.1687845519 0.283E-03 0.4393886294 0.0162011769 1096.4145
|
|
61 -154.1688308207 0.277E-03 0.4398834807 0.0161982507 1106.2971
|
|
62 -154.1688291354 0.273E-03 0.4398963089 0.0161963359 1130.1039
|
|
63 -154.1688649368 0.271E-03 0.4401565919 0.0162023094 1140.3156
|
|
67 -154.1689120645 0.257E-03 0.4405546276 0.0162090388 1146.8160
|
|
69 -154.1689731387 0.253E-03 0.4407956085 0.0162235264 1218.6206
|
|
73 -154.1689703908 0.236E-03 0.4406291493 0.0162287316 1246.4075
|
|
78 -154.1689762117 0.232E-03 0.4407463317 0.0162267647 1266.1883
|
|
81 -154.1689610204 0.223E-03 0.4405878868 0.0162279245 1294.9991
|
|
86 -154.1689659876 0.216E-03 0.4403187695 0.0162366335 1359.0221
|
|
93 -154.1690120610 0.208E-03 0.4407804319 0.0162408097 1391.5710
|
|
96 -154.1690452331 0.209E-03 0.4407218462 0.0162544920 1447.1619
|
|
104 -154.1690357145 0.204E-03 0.4407608625 0.0162491659 1461.1768
|
|
105 -154.1690790399 0.207E-03 0.4409927517 0.0162584720 1474.4052
|
|
109 -154.1690771902 0.203E-03 0.4409520617 0.0162586411 1512.6946
|
|
114 -154.1690203512 0.199E-03 0.4408087377 0.0162430689 1551.2779
|
|
120 -154.1690484563 0.197E-03 0.4408766316 0.0162513725 1573.7810
|
|
124 -154.1690699663 0.194E-03 0.4408990681 0.0162576547 1593.3091
|
|
125 -154.1690872121 0.193E-03 0.4410304955 0.0162601471 1617.3641
|
|
131 -154.1690753382 0.183E-03 0.4410408308 0.0162570349 1634.0444
|
|
134 -154.1690184967 0.182E-03 0.4407247415 0.0162458313 1652.3140
|
|
136 -154.1689795384 0.182E-03 0.4404335455 0.0162413428 1654.3850
|
|
137 -154.1689519175 0.178E-03 0.4402687848 0.0162361207 1716.0341
|
|
148 -154.1689781893 0.168E-03 0.4405089309 0.0162375570 1737.3083
|
|
152 -154.1689302940 0.167E-03 0.4402527213 0.0162285710 1766.7642
|
|
153 -154.1689235226 0.166E-03 0.4401806993 0.0162282308 1811.6370
|
|
155 -154.1689090248 0.164E-03 0.4401170893 0.0162262088 1850.6591
|
|
165 -154.1688086142 0.151E-03 0.4393675108 0.0162141567 1879.4025
|
|
166 -154.1687941770 0.151E-03 0.4392169115 0.0162137631 1889.2060
|
|
170 -154.1687882605 0.152E-03 0.4392044325 0.0162119882 1932.3666
|
|
174 -154.1687738224 0.149E-03 0.4390508570 0.0162117624 1942.1220
|
|
181 -154.1688047572 0.145E-03 0.4389217776 0.0162286676 2038.4144
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 9.718517 GB ] [ VIRT MEM : 13.645748 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5881.809207 s ] [ CPU TIME: 413393.499529 s ] <<<<< ..
|
|
|
|
* Number of generators 2274486
|
|
|
|
.. >>>>> [ RES MEM : 9.718517 GB ] [ VIRT MEM : 13.645748 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5881.814640 s ] [ CPU TIME: 413393.890133 s ] <<<<< ..
|
|
|
|
* Number of selectors 2274486
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 228
|
|
* Number of tasks 2852989
|
|
* Number of fragmented tasks 30839
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 25.30966650404036
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1565469426 0.261E-02 0.4658206867 0.0176784931 469.4049
|
|
4 -154.1562779127 0.186E-02 0.4665648198 0.0175670029 511.5282
|
|
6 -154.1567393089 0.117E-02 0.4710902646 0.0175840391 562.8464
|
|
7 -154.1564534819 0.103E-02 0.4684593852 0.0175590298 583.5478
|
|
8 -154.1570374490 0.106E-02 0.4719708114 0.0176502855 618.7132
|
|
9 -154.1567719447 0.104E-02 0.4717976958 0.0175601331 721.0408
|
|
12 -154.1566804888 0.773E-03 0.4713470114 0.0175404819 751.7020
|
|
13 -154.1566875647 0.709E-03 0.4722397186 0.0175132787 768.1690
|
|
14 -154.1567242499 0.657E-03 0.4723816144 0.0175256061 792.6845
|
|
15 -154.1566390512 0.617E-03 0.4722009947 0.0175003010 810.1540
|
|
16 -154.1566602955 0.558E-03 0.4726999343 0.0174972488 815.7630
|
|
17 -154.1567619010 0.534E-03 0.4734233914 0.0175117230 843.7848
|
|
18 -154.1569818639 0.550E-03 0.4744423069 0.0175574980 879.6082
|
|
19 -154.1569085004 0.522E-03 0.4738696356 0.0175479432 967.3398
|
|
22 -154.1570832879 0.499E-03 0.4749860761 0.0175790588 999.8562
|
|
23 -154.1567880999 0.516E-03 0.4736927299 0.0175104101 1032.0390
|
|
25 -154.1565562100 0.500E-03 0.4722677071 0.0174675767 1043.8490
|
|
26 -154.1565670123 0.474E-03 0.4722448778 0.0174724389 1055.1621
|
|
27 -154.1566146766 0.459E-03 0.4724618310 0.0174829918 1101.2356
|
|
28 -154.1567197106 0.455E-03 0.4730112811 0.0175044951 1119.9420
|
|
29 -154.1568499800 0.458E-03 0.4734484051 0.0175416888 1153.6899
|
|
30 -154.1568996814 0.445E-03 0.4736858306 0.0175526665 1189.8470
|
|
31 -154.1570573090 0.465E-03 0.4745723782 0.0175827087 1202.7510
|
|
32 -154.1570960792 0.452E-03 0.4742641035 0.0176066554 1248.7010
|
|
34 -154.1572300363 0.435E-03 0.4754270530 0.0176199874 1266.9330
|
|
35 -154.1572137511 0.423E-03 0.4754495872 0.0176132214 1378.5843
|
|
39 -154.1572483418 0.375E-03 0.4754749832 0.0176206594 1398.4369
|
|
42 -154.1572033130 0.353E-03 0.4750295872 0.0176186600 1430.9351
|
|
43 -154.1571170375 0.356E-03 0.4746109531 0.0176005714 1448.3876
|
|
45 -154.1570500886 0.343E-03 0.4742686808 0.0175881791 1494.8734
|
|
47 -154.1572025627 0.351E-03 0.4750569235 0.0176202440 1518.5426
|
|
48 -154.1572829808 0.353E-03 0.4754755772 0.0176371167 1521.9841
|
|
49 -154.1572414100 0.348E-03 0.4754541636 0.0176243300 1524.5369
|
|
50 -154.1572855086 0.342E-03 0.4756407933 0.0176349172 1558.9657
|
|
51 -154.1572198838 0.341E-03 0.4753308376 0.0176221938 1600.2400
|
|
52 -154.1572419707 0.335E-03 0.4756113360 0.0176229847 1629.9350
|
|
58 -154.1573336827 0.325E-03 0.4760867259 0.0176407397 1692.2241
|
|
62 -154.1572981632 0.320E-03 0.4759507501 0.0176322860 1708.3020
|
|
63 -154.1572865983 0.315E-03 0.4758711912 0.0176298585 1714.5763
|
|
67 -154.1573799281 0.308E-03 0.4762795444 0.0176503466 1742.4647
|
|
68 -154.1573702866 0.304E-03 0.4762831241 0.0176464626 1747.1100
|
|
69 -154.1573247720 0.303E-03 0.4761214367 0.0176345718 1790.3769
|
|
71 -154.1573535549 0.286E-03 0.4760118936 0.0176483008 1810.3178
|
|
73 -154.1573591062 0.278E-03 0.4758984969 0.0176564107 1864.5409
|
|
76 -154.1573388015 0.268E-03 0.4756940456 0.0176546977 1871.0609
|
|
77 -154.1573529157 0.265E-03 0.4757713060 0.0176570459 1872.1904
|
|
78 -154.1573525021 0.262E-03 0.4757215661 0.0176584385 1902.8299
|
|
80 -154.1573153657 0.257E-03 0.4756404843 0.0176484548 2019.7257
|
|
87 -154.1573320210 0.247E-03 0.4756760179 0.0176534680 2023.5090
|
|
91 -154.1574075118 0.246E-03 0.4760833200 0.0176679360 2027.0680
|
|
93 -154.1574535561 0.240E-03 0.4765031648 0.0176718675 2047.6379
|
|
96 -154.1574929007 0.238E-03 0.4769375460 0.0176730371 2072.3029
|
|
97 -154.1574918135 0.235E-03 0.4770156203 0.0176702225 2151.4766
|
|
104 -154.1574640804 0.227E-03 0.4768826201 0.0176646493 2175.5970
|
|
105 -154.1574540372 0.226E-03 0.4768492578 0.0176621317 2203.2654
|
|
110 -154.1574560309 0.214E-03 0.4767885099 0.0176655193 2206.0159
|
|
111 -154.1574640583 0.212E-03 0.4768180349 0.0176672923 2271.3893
|
|
113 -154.1574726371 0.209E-03 0.4769069738 0.0176671659 2282.9977
|
|
120 -154.1574267289 0.207E-03 0.4763555489 0.0176670461 2346.2674
|
|
123 -154.1573944586 0.201E-03 0.4761838481 0.0176603156 2351.6720
|
|
125 -154.1574183036 0.198E-03 0.4764609766 0.0176599697 2372.1589
|
|
127 -154.1574405837 0.196E-03 0.4764294450 0.0176685617 2380.7587
|
|
128 -154.1574541669 0.195E-03 0.4765307805 0.0176704616 2405.2727
|
|
136 -154.1575872818 0.193E-03 0.4775362016 0.0176875552 2442.7462
|
|
138 -154.1575480480 0.190E-03 0.4775298860 0.0176730024 2456.5186
|
|
139 -154.1575634699 0.189E-03 0.4776415073 0.0176752381 2465.7079
|
|
142 -154.1575864782 0.188E-03 0.4777705421 0.0176799495 2470.8509
|
|
143 -154.1576059637 0.188E-03 0.4778778379 0.0176835673 2501.1287
|
|
144 -154.1575920530 0.187E-03 0.4777968919 0.0176815786 2504.7119
|
|
145 -154.1575770668 0.186E-03 0.4776363004 0.0176808972 2531.1737
|
|
150 -154.1575661509 0.181E-03 0.4777354456 0.0176747845 2563.6157
|
|
152 -154.1574850439 0.177E-03 0.4773378268 0.0176560232 2566.9449
|
|
153 -154.1574865736 0.176E-03 0.4773591087 0.0176557232 2574.0625
|
|
154 -154.1574879279 0.175E-03 0.4773727302 0.0176558132 2591.7629
|
|
156 -154.1575193142 0.174E-03 0.4775145672 0.0176622324 2608.2493
|
|
157 -154.1575013607 0.174E-03 0.4774645986 0.0176576804 2612.4667
|
|
158 -154.1574929275 0.173E-03 0.4773925514 0.0176568241 2617.7115
|
|
160 -154.1574766778 0.174E-03 0.4773085867 0.0176530099 2643.2982
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 3253968
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.4029080 2.379433
|
|
# Total weight 0.4029080 2.635242
|
|
|
|
.. >>>>> [ RES MEM : 10.004570 GB ] [ VIRT MEM : 13.609459 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8536.907000 s ] [ CPU TIME: 600869.293088 s ] <<<<< ..
|
|
|
|
* Number of generators 2280038
|
|
|
|
.. >>>>> [ RES MEM : 10.004570 GB ] [ VIRT MEM : 13.609459 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8536.912230 s ] [ CPU TIME: 600869.669320 s ] <<<<< ..
|
|
|
|
* Number of selectors 2280038
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 229
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5326480 1.877413
|
|
# Total weight 0.5326480 2.079250
|
|
* Correlation ratio 0.8586479281594506
|
|
|
|
Summary at N_det = 2300903
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.08797366 -154.06931983
|
|
# Excit. (au) 0.00000000 0.01865383
|
|
# Excit. (eV) 0.00000000 0.50759683
|
|
# PT2 -0.08091791 0.00014076 -0.08815685 0.00017359
|
|
# rPT2 -0.07962436 0.00013851 -0.08662761 0.00017058
|
|
#
|
|
# E+PT2 -154.16889157 0.00014076 -154.15747668 0.00017359
|
|
# E+rPT2 -154.16759802 0.00013851 -154.15594744 0.00017058
|
|
# Excit. (au) 0.00000000 0.00019906 0.01141490 0.00022349
|
|
# Excit. (eV) 0.00000000 0.00541682 0.31061526 0.00608136
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 2300903
|
|
N_states = 2
|
|
N_sop = 220279
|
|
|
|
* State 1
|
|
< S^2 > = 1.637033402431518E-012
|
|
E = -154.087973661771
|
|
Variance = 0.439451366144874
|
|
PT norm = 0.127458666434113
|
|
PT2 = -8.091791185011882E-002
|
|
rPT2 = -7.962435749795717E-002
|
|
E+PT2 = -154.168891573621 +/- 1.407597475734482E-004
|
|
E+rPT2 = -154.167598019269 +/- 1.385095611818361E-004
|
|
|
|
* State 2
|
|
< S^2 > = 6.171007243574363E-012
|
|
E = -154.069319829447
|
|
Variance = 0.477308586693432
|
|
PT norm = 0.132864629911420
|
|
PT2 = -8.815684832063223E-002
|
|
rPT2 = -8.662761026068966E-002
|
|
E+PT2 = -154.157476677768 +/- 1.735874955776042E-004
|
|
E+rPT2 = -154.155947439708 +/- 1.705763102865659E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.865383232370732E-002 0.507596830240852
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.141489585319391E-002 0.310615258680481
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.165057956097826E-002 0.317028541534895
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.342754397165
|
|
Vee = 148.936364795220
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.868596333130
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.047147231704
|
|
Vee = 148.749355371685
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.778652423527
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0851 -154.20821221
|
|
-0.0910 -154.20704440
|
|
-0.1308 -154.18902270
|
|
-0.1587 -154.18745629
|
|
-0.2216 -154.18403150
|
|
-0.2635 -154.18272575
|
|
-0.3190 -154.18124617
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0934 -154.18243782 0.02577439 0.70135706
|
|
-0.1044 -154.18678783 0.02025657 0.55120963
|
|
-0.1638 -154.17668894 0.01233376 0.33561885
|
|
-0.3618 -154.18918679 -0.00173050 -0.04708941
|
|
-0.2830 -154.21490139 -0.03086989 -0.84001279
|
|
-0.2008 -154.17650648 0.00621927 0.16923497
|
|
-0.3233 -154.20450631 -0.02326014 -0.63294085
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 615144
|
|
* Number of unique alpha determinants 615144
|
|
|
|
.. >>>>> [ RES MEM : 8.390892 GB ] [ VIRT MEM : 12.939587 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8874.566538 s ] [ CPU TIME: 624407.241865 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5552838
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 9.181547764688730
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0877847506 0.000100 0.140E-02 -154.0691178435 0.000071 0.147E-02
|
|
2 -154.0929360090 0.000001 0.690E-04 -154.0749729938 0.000002 0.126E-03
|
|
3 -154.0930145596 0.000000 0.138E-04 -154.0750770533 0.000000 0.154E-04
|
|
4 -154.0930375045 0.000000 0.400E-05 -154.0751082819 0.000000 0.334E-05
|
|
5 -154.0930464009 0.000000 0.370E-06 -154.0751192183 0.000000 0.839E-06
|
|
6 -154.0930473302 0.000000 0.662E-07 -154.0751215790 0.000000 0.153E-06
|
|
7 -154.0930474566 0.000000 0.692E-08 -154.0751219347 0.000000 0.159E-07
|
|
8 -154.0930474720 0.000000 0.861E-09 -154.0751219693 0.000000 0.162E-08
|
|
9 -154.0930474737 0.000000 0.806E-10 -154.0751219729 0.000000 0.181E-09
|
|
10 -154.0930474739 0.000000 0.864E-11 -154.0751219733 0.000000 0.207E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.200043 GB ] [ VIRT MEM : 19.743835 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12206.067532 s ] [ CPU TIME: 855989.547499 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.821838 GB ] [ VIRT MEM : 13.372238 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12206.715054 s ] [ CPU TIME: 855996.650864 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0930474738502
|
|
* S^2 of state 1 0.2151682173628669E-11
|
|
* Energy of state 2 -154.0751219732995
|
|
* S^2 of state 2 0.7538381124425471E-12
|
|
* Saved determinants 5552838
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5326480 1.877413
|
|
# Total weight 0.5326480 2.091418
|
|
|
|
.. >>>>> [ RES MEM : 8.332066 GB ] [ VIRT MEM : 12.518902 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12293.161195 s ] [ CPU TIME: 856946.473203 s ] <<<<< ..
|
|
|
|
* Number of generators 5474897
|
|
|
|
.. >>>>> [ RES MEM : 8.332066 GB ] [ VIRT MEM : 12.518902 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12293.173406 s ] [ CPU TIME: 856947.350814 s ] <<<<< ..
|
|
|
|
* Number of selectors 5474897
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.0930474738502
|
|
* PT2 Energy denominator -154.0751219732995
|
|
|
|
.. >>>>> [ RES MEM : 10.229359 GB ] [ VIRT MEM : 14.421757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12297.971040 s ] [ CPU TIME: 857147.471206 s ] <<<<< ..
|
|
|
|
* Number of generators 5410182
|
|
|
|
.. >>>>> [ RES MEM : 10.229359 GB ] [ VIRT MEM : 14.421757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12297.982460 s ] [ CPU TIME: 857147.482544 s ] <<<<< ..
|
|
|
|
* Number of selectors 5410182
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 6458209
|
|
* Number of fragmented tasks 32329
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 28.79861576534808
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1714346287 0.177E-02 0.4356211640 0.0153138816 603.0645
|
|
4 -154.1712730985 0.106E-02 0.4349560082 0.0152510938 704.3745
|
|
6 -154.1715686118 0.870E-03 0.4368352101 0.0152980312 775.8556
|
|
7 -154.1713272874 0.767E-03 0.4338524782 0.0153026055 811.4347
|
|
8 -154.1710458209 0.722E-03 0.4322706057 0.0152602251 957.7846
|
|
9 -154.1704661918 0.872E-03 0.4287593223 0.0151567095 1111.8705
|
|
11 -154.1702233150 0.853E-03 0.4271124708 0.0151279145 1291.5515
|
|
15 -154.1706030442 0.671E-03 0.4285149371 0.0152082905 1353.0174
|
|
19 -154.1702273032 0.624E-03 0.4270619225 0.0151243768 1468.6039
|
|
20 -154.1701615842 0.574E-03 0.4264466717 0.0151206206 1581.9145
|
|
22 -154.1703350167 0.564E-03 0.4269958416 0.0151653670 1592.9795
|
|
24 -154.1706155720 0.552E-03 0.4288350906 0.0152136340 1627.5764
|
|
25 -154.1707593668 0.532E-03 0.4299747726 0.0152267669 1732.3809
|
|
27 -154.1707951253 0.492E-03 0.4305770691 0.0152225966 1773.0215
|
|
28 -154.1707195080 0.480E-03 0.4297755629 0.0152196867 1796.7065
|
|
29 -154.1707150558 0.463E-03 0.4294586601 0.0152258096 1855.0616
|
|
30 -154.1707702314 0.451E-03 0.4299073665 0.0152275964 2079.0535
|
|
34 -154.1704636044 0.474E-03 0.4280939836 0.0151730740 2146.0405
|
|
36 -154.1704595032 0.445E-03 0.4280839612 0.0151695955 2154.6756
|
|
39 -154.1703834136 0.416E-03 0.4274448714 0.0151630947 2245.3931
|
|
40 -154.1703159921 0.411E-03 0.4268098337 0.0151561320 2255.2454
|
|
41 -154.1703533295 0.402E-03 0.4271324205 0.0151573356 2286.7714
|
|
42 -154.1703504516 0.393E-03 0.4269339417 0.0151635836 2347.6899
|
|
43 -154.1703718310 0.384E-03 0.4268368714 0.0151728720 2398.2829
|
|
44 -154.1704154182 0.378E-03 0.4271557306 0.0151789332 2434.2197
|
|
45 -154.1704429215 0.370E-03 0.4272465642 0.0151850171 2459.9599
|
|
46 -154.1704818512 0.364E-03 0.4273646495 0.0151967131 2510.3745
|
|
47 -154.1704543051 0.360E-03 0.4272942656 0.0151888165 2535.2466
|
|
48 -154.1704532515 0.352E-03 0.4274070041 0.0151838923 2669.1956
|
|
52 -154.1702364484 0.336E-03 0.4262692177 0.0151438084 2670.4946
|
|
54 -154.1702460930 0.324E-03 0.4262912729 0.0151467119 2728.6546
|
|
55 -154.1702564144 0.318E-03 0.4263026387 0.0151494630 2730.1406
|
|
58 -154.1702435697 0.310E-03 0.4261777198 0.0151493017 2862.9575
|
|
63 -154.1701398344 0.305E-03 0.4252334948 0.0151410097 2873.5286
|
|
64 -154.1701094161 0.301E-03 0.4249211707 0.0151396715 2968.8505
|
|
68 -154.1700091449 0.291E-03 0.4242358272 0.0151245310 3044.3636
|
|
71 -154.1699175108 0.277E-03 0.4236705640 0.0151090022 3195.6366
|
|
76 -154.1698754496 0.264E-03 0.4232188256 0.0151084986 3287.0456
|
|
77 -154.1699236107 0.265E-03 0.4235732399 0.0151153620 3355.4425
|
|
80 -154.1699039155 0.259E-03 0.4234831253 0.0151108799 3357.6795
|
|
86 -154.1697937180 0.247E-03 0.4227769181 0.0150929051 3486.3753
|
|
87 -154.1698398585 0.248E-03 0.4231711433 0.0150975745 3554.1875
|
|
93 -154.1698313779 0.236E-03 0.4232461053 0.0150938760 3645.2812
|
|
97 -154.1698942198 0.234E-03 0.4236347650 0.0151043763 3711.8876
|
|
103 -154.1698541115 0.224E-03 0.4233635169 0.0150980277 3821.6104
|
|
104 -154.1698774198 0.223E-03 0.4236734977 0.0150975153 3845.2932
|
|
108 -154.1698650550 0.222E-03 0.4237109546 0.0150934155 3850.3337
|
|
109 -154.1698980301 0.217E-03 0.4238457842 0.0151001477 3877.0250
|
|
111 -154.1699235874 0.214E-03 0.4239688202 0.0151058266 3902.4027
|
|
114 -154.1699469887 0.209E-03 0.4241741052 0.0151075955 3962.7807
|
|
115 -154.1699422386 0.207E-03 0.4240902573 0.0151088190 3976.3550
|
|
118 -154.1699232469 0.203E-03 0.4240045694 0.0151051220 3993.6885
|
|
120 -154.1698678370 0.203E-03 0.4236297162 0.0150973174 4045.5708
|
|
121 -154.1698651994 0.202E-03 0.4235315086 0.0150990894 4063.3847
|
|
123 -154.1698394668 0.189E-03 0.4234149651 0.0150924781 4140.4411
|
|
125 -154.1698865076 0.189E-03 0.4238292751 0.0150977377 4187.1636
|
|
127 -154.1699238874 0.188E-03 0.4241271990 0.0151026574 4238.5145
|
|
128 -154.1699328837 0.187E-03 0.4241776931 0.0151042464 4276.7720
|
|
134 -154.1698777205 0.190E-03 0.4237534559 0.0150970153 4318.9125
|
|
136 -154.1698804296 0.187E-03 0.4237773194 0.0150972055 4328.7507
|
|
137 -154.1698978049 0.184E-03 0.4238810098 0.0150999087 4397.0442
|
|
142 -154.1698847945 0.181E-03 0.4237292710 0.0150995046 4514.4835
|
|
143 -154.1698909244 0.180E-03 0.4238680329 0.0150977469 4537.8485
|
|
150 -154.1698619234 0.175E-03 0.4237936468 0.0150894710 4542.5427
|
|
151 -154.1698424682 0.175E-03 0.4236617208 0.0150869358 4570.3515
|
|
153 -154.1698397316 0.173E-03 0.4235859289 0.0150881539 4619.8914
|
|
155 -154.1698378170 0.171E-03 0.4236280235 0.0150859806 4698.3136
|
|
156 -154.1698739584 0.174E-03 0.4239689848 0.0150890137 4736.7823
|
|
159 -154.1698928755 0.172E-03 0.4240088552 0.0150939567 4770.6585
|
|
163 -154.1698804589 0.168E-03 0.4239261452 0.0150917422 4864.3880
|
|
171 -154.1698430822 0.156E-03 0.4237837510 0.0150822310 4884.8931
|
|
172 -154.1698554690 0.156E-03 0.4238593827 0.0150842877 4913.5135
|
|
173 -154.1698566291 0.155E-03 0.4238288747 0.0150853845 4933.7765
|
|
174 -154.1698619853 0.154E-03 0.4238952671 0.0150854067 5071.0643
|
|
186 -154.1698691851 0.143E-03 0.4238557596 0.0150882853 5117.9954
|
|
187 -154.1698572002 0.143E-03 0.4237841685 0.0150858031 5139.4486
|
|
190 -154.1698300465 0.141E-03 0.4235852983 0.0150820738 5212.5193
|
|
194 -154.1698344191 0.139E-03 0.4234934448 0.0150871085 5249.2583
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 13.335606 GB ] [ VIRT MEM : 17.266998 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17588.967960 s ] [ CPU TIME: 1233854.916616 s ] <<<<< ..
|
|
|
|
* Number of generators 5457127
|
|
|
|
.. >>>>> [ RES MEM : 13.335606 GB ] [ VIRT MEM : 17.266998 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17588.979621 s ] [ CPU TIME: 1233854.928204 s ] <<<<< ..
|
|
|
|
* Number of selectors 5457127
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 6342289
|
|
* Number of fragmented tasks 34454
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 28.80093647275120
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1597047939 0.124E-02 0.4694573611 0.0164462856 931.1957
|
|
4 -154.1600693949 0.840E-03 0.4689058890 0.0166040279 1129.3867
|
|
5 -154.1605531637 0.843E-03 0.4700343054 0.0167656533 1184.7306
|
|
6 -154.1602343700 0.758E-03 0.4692311051 0.0166752846 1369.2637
|
|
7 -154.1595898584 0.925E-03 0.4656809360 0.0165578842 1438.2769
|
|
8 -154.1594982864 0.790E-03 0.4636190105 0.0165904090 1569.5647
|
|
9 -154.1592369631 0.733E-03 0.4624789705 0.0165380992 1760.8516
|
|
10 -154.1594915009 0.687E-03 0.4646882374 0.0165626131 1773.7907
|
|
11 -154.1592935700 0.656E-03 0.4627096788 0.0165553934 1820.1297
|
|
12 -154.1593533456 0.606E-03 0.4620894973 0.0165923824 1949.3677
|
|
13 -154.1590934916 0.617E-03 0.4610884593 0.0165282237 1992.9536
|
|
14 -154.1589805694 0.582E-03 0.4605677958 0.0165049424 2076.1467
|
|
15 -154.1587543076 0.588E-03 0.4588471476 0.0164741267 2128.0596
|
|
16 -154.1586937614 0.557E-03 0.4587826994 0.0164602140 2163.8526
|
|
17 -154.1584998802 0.558E-03 0.4576065842 0.0164275385 2238.8376
|
|
18 -154.1585435495 0.528E-03 0.4574786677 0.0164458398 2272.8280
|
|
19 -154.1584285075 0.499E-03 0.4571264975 0.0164125406 2411.1767
|
|
20 -154.1583677370 0.477E-03 0.4570579546 0.0163919537 2460.6847
|
|
21 -154.1583910582 0.454E-03 0.4567644135 0.0164074152 2511.9597
|
|
22 -154.1585589933 0.465E-03 0.4578385459 0.0164302455 2523.2750
|
|
23 -154.1584612686 0.432E-03 0.4577334940 0.0163951123 2594.4757
|
|
24 -154.1585822381 0.431E-03 0.4585045880 0.0164210729 2643.1680
|
|
25 -154.1587455873 0.445E-03 0.4596863303 0.0164394852 2698.4679
|
|
26 -154.1587886903 0.430E-03 0.4600896170 0.0164437887 2713.9023
|
|
27 -154.1589270662 0.436E-03 0.4607994163 0.0164744909 2830.0428
|
|
28 -154.1590065564 0.428E-03 0.4614151544 0.0164841184 2974.5147
|
|
30 -154.1591129025 0.400E-03 0.4622274020 0.0165041276 3065.2067
|
|
31 -154.1591940313 0.396E-03 0.4628691205 0.0165131391 3109.7337
|
|
32 -154.1592090393 0.383E-03 0.4630467285 0.0165138193 3233.2247
|
|
34 -154.1591120372 0.371E-03 0.4624310322 0.0164963449 3333.0806
|
|
35 -154.1591749840 0.382E-03 0.4626993738 0.0165088856 3347.8547
|
|
36 -154.1592782231 0.385E-03 0.4633375002 0.0165269652 3407.9461
|
|
37 -154.1593325545 0.378E-03 0.4631038820 0.0165543932 3453.5857
|
|
38 -154.1593080038 0.369E-03 0.4631436352 0.0165449296 3478.7100
|
|
40 -154.1593890853 0.397E-03 0.4638766870 0.0165493990 3570.2747
|
|
41 -154.1593643473 0.387E-03 0.4638802477 0.0165397832 3632.0141
|
|
42 -154.1592809100 0.387E-03 0.4634337759 0.0165205733 3689.9157
|
|
43 -154.1592670896 0.378E-03 0.4631224399 0.0165246409 3759.4457
|
|
44 -154.1593313406 0.375E-03 0.4633108614 0.0165419770 3814.9398
|
|
46 -154.1592926073 0.353E-03 0.4636135989 0.0165213141 3825.6857
|
|
47 -154.1592429725 0.349E-03 0.4634407250 0.0165093344 3904.5776
|
|
48 -154.1592361736 0.342E-03 0.4632868159 0.0165119945 3923.5710
|
|
49 -154.1591863634 0.337E-03 0.4628552958 0.0165080078 3989.4508
|
|
50 -154.1591520796 0.332E-03 0.4625881821 0.0165049470 4037.2602
|
|
51 -154.1591957669 0.328E-03 0.4627477020 0.0165161595 4068.6577
|
|
52 -154.1591124686 0.333E-03 0.4622211453 0.0165028449 4099.8461
|
|
53 -154.1590291922 0.337E-03 0.4616303638 0.0164897648 4123.4607
|
|
54 -154.1590105281 0.331E-03 0.4616054374 0.0164842754 4228.5675
|
|
56 -154.1589569447 0.321E-03 0.4613627564 0.0164704052 4240.6387
|
|
58 -154.1589822630 0.315E-03 0.4611752189 0.0164860011 4361.7622
|
|
60 -154.1588562177 0.317E-03 0.4604812617 0.0164619414 4385.4490
|
|
62 -154.1589169308 0.291E-03 0.4609701706 0.0164687434 4395.8757
|
|
63 -154.1588886023 0.288E-03 0.4607728880 0.0164657016 4454.4946
|
|
65 -154.1588853430 0.280E-03 0.4607069431 0.0164659186 4470.2287
|
|
67 -154.1589808304 0.291E-03 0.4613768514 0.0164789418 4484.0638
|
|
68 -154.1590006178 0.287E-03 0.4615143255 0.0164827020 4509.0256
|
|
69 -154.1589883744 0.289E-03 0.4612852926 0.0164877317 4619.5708
|
|
71 -154.1589536287 0.281E-03 0.4609487951 0.0164868434 4686.6287
|
|
72 -154.1589451214 0.278E-03 0.4607529916 0.0164889790 4705.8277
|
|
74 -154.1589177062 0.271E-03 0.4606311548 0.0164825883 4761.8259
|
|
75 -154.1588918833 0.269E-03 0.4604323521 0.0164796236 4802.7687
|
|
77 -154.1589373176 0.264E-03 0.4607366857 0.0164857693 4825.5457
|
|
78 -154.1588936295 0.264E-03 0.4605131270 0.0164766559 4878.4514
|
|
80 -154.1588586701 0.257E-03 0.4602383884 0.0164720493 4991.0850
|
|
82 -154.1588802911 0.258E-03 0.4603562663 0.0164758745 5039.0513
|
|
86 -154.1588685843 0.248E-03 0.4602132823 0.0164777186 5103.3077
|
|
87 -154.1588821947 0.245E-03 0.4602984813 0.0164794382 5154.9344
|
|
88 -154.1588740957 0.243E-03 0.4602561340 0.0164776767 5161.6767
|
|
91 -154.1588679546 0.236E-03 0.4601971210 0.0164783654 5210.2201
|
|
92 -154.1588720543 0.233E-03 0.4601624547 0.0164807034 5237.9858
|
|
93 -154.1588507710 0.232E-03 0.4600327683 0.0164774050 5259.7116
|
|
95 -154.1588678865 0.227E-03 0.4600550603 0.0164839543 5320.1611
|
|
96 -154.1588572806 0.225E-03 0.4600105266 0.0164811470 5367.5578
|
|
97 -154.1588750637 0.223E-03 0.4601548974 0.0164831259 5370.2167
|
|
100 -154.1588356557 0.213E-03 0.4599379595 0.0164761864 5377.5557
|
|
101 -154.1588218206 0.211E-03 0.4599017894 0.0164729018 5407.5477
|
|
103 -154.1587655936 0.211E-03 0.4596682431 0.0164596899 5441.7207
|
|
104 -154.1587080724 0.217E-03 0.4593154734 0.0164497206 5553.2408
|
|
106 -154.1587477102 0.217E-03 0.4595544846 0.0164561773 5566.3627
|
|
108 -154.1587393792 0.216E-03 0.4594397736 0.0164570464 5596.9916
|
|
109 -154.1587078998 0.216E-03 0.4592523595 0.0164510294 5657.6428
|
|
112 -154.1586556188 0.212E-03 0.4590476938 0.0164377153 5671.9125
|
|
113 -154.1586698304 0.211E-03 0.4590883936 0.0164418278 5727.7796
|
|
116 -154.1585850628 0.211E-03 0.4585537117 0.0164273721 5735.3036
|
|
117 -154.1585907007 0.209E-03 0.4585758544 0.0164286870 5751.9887
|
|
118 -154.1585517747 0.211E-03 0.4583538512 0.0164212265 5840.3707
|
|
120 -154.1585622115 0.210E-03 0.4585434254 0.0164208602 5896.0100
|
|
123 -154.1585310818 0.206E-03 0.4584472792 0.0164123052 5945.9595
|
|
125 -154.1584961592 0.204E-03 0.4582230953 0.0164068640 5983.9777
|
|
126 -154.1585001503 0.202E-03 0.4582512782 0.0164077204 6019.8937
|
|
127 -154.1584845691 0.201E-03 0.4581446390 0.0164053471 6096.7215
|
|
132 -154.1585023075 0.194E-03 0.4582943488 0.0164066581 6126.2878
|
|
134 -154.1585227460 0.191E-03 0.4585397018 0.0164067714 6142.3208
|
|
135 -154.1585285441 0.190E-03 0.4586093066 0.0164066783 6170.7561
|
|
136 -154.1585306764 0.188E-03 0.4585289104 0.0164095711 6222.4897
|
|
138 -154.1585477015 0.187E-03 0.4587228737 0.0164105611 6240.9668
|
|
139 -154.1585820271 0.189E-03 0.4589183406 0.0164169607 6277.6600
|
|
141 -154.1585724525 0.187E-03 0.4589555854 0.0164127971 6284.0126
|
|
142 -154.1585700254 0.189E-03 0.4590385011 0.0164098529 6297.5320
|
|
143 -154.1585707987 0.188E-03 0.4590333671 0.0164101294 6363.5748
|
|
147 -154.1585717756 0.188E-03 0.4590191234 0.0164106970 6396.9612
|
|
148 -154.1585831031 0.187E-03 0.4591311772 0.0164110395 6414.3048
|
|
149 -154.1586026850 0.187E-03 0.4592248526 0.0164153797 6433.2118
|
|
151 -154.1586128432 0.187E-03 0.4592904126 0.0164177065 6463.0500
|
|
152 -154.1586007950 0.186E-03 0.4592702374 0.0164140369 6480.5317
|
|
153 -154.1586089856 0.185E-03 0.4593099264 0.0164159300 6496.0684
|
|
154 -154.1586160447 0.184E-03 0.4593514061 0.0164173568 6530.2545
|
|
155 -154.1586129412 0.183E-03 0.4593127482 0.0164172985 6553.4999
|
|
156 -154.1585992567 0.182E-03 0.4592914346 0.0164132055 6570.0803
|
|
157 -154.1586215098 0.181E-03 0.4594434368 0.0164153576 6593.6188
|
|
158 -154.1586316959 0.180E-03 0.4595724796 0.0164158922 6618.9269
|
|
160 -154.1586012748 0.179E-03 0.4593552097 0.0164117783 6627.1524
|
|
161 -154.1586112357 0.178E-03 0.4593863455 0.0164143650 6687.9896
|
|
162 -154.1586249495 0.178E-03 0.4594766263 0.0164162884 6696.1059
|
|
163 -154.1586296701 0.177E-03 0.4595501864 0.0164158947 6754.0840
|
|
167 -154.1586119367 0.173E-03 0.4594298828 0.0164131625 6767.7297
|
|
168 -154.1586277097 0.173E-03 0.4595595654 0.0164154246 6804.3876
|
|
170 -154.1586108279 0.172E-03 0.4594100704 0.0164137156 6825.6575
|
|
172 -154.1586083842 0.171E-03 0.4593573034 0.0164148872 6930.6483
|
|
176 -154.1585984021 0.166E-03 0.4591540631 0.0164183098 6954.7051
|
|
177 -154.1586087316 0.166E-03 0.4591664348 0.0164215760 6975.1006
|
|
180 -154.1586241407 0.164E-03 0.4592302481 0.0164246512 7007.0322
|
|
184 -154.1586578503 0.163E-03 0.4595555583 0.0164273096 7025.7242
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 7852898
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5326480 1.877413
|
|
# Total weight 0.5326480 2.091418
|
|
|
|
.. >>>>> [ RES MEM : 13.981339 GB ] [ VIRT MEM : 17.281773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24641.883683 s ] [ CPU TIME: 1735594.007209 s ] <<<<< ..
|
|
|
|
* Number of generators 5474897
|
|
|
|
.. >>>>> [ RES MEM : 13.981339 GB ] [ VIRT MEM : 17.281773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24641.895271 s ] [ CPU TIME: 1735594.018716 s ] <<<<< ..
|
|
|
|
* Number of selectors 5474897
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5934796 1.684978
|
|
# Total weight 0.5934796 1.877048
|
|
* Correlation ratio 0.8659723530011617
|
|
|
|
Summary at N_det = 5552838
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.09304747 -154.07512197
|
|
# Excit. (au) 0.00000000 0.01792550
|
|
# Excit. (eV) 0.00000000 0.48777791
|
|
# PT2 -0.07678653 0.00013689 -0.08353390 0.00016252
|
|
# rPT2 -0.07564518 0.00013485 -0.08218399 0.00015990
|
|
#
|
|
# E+PT2 -154.16983401 0.00013689 -154.15865588 0.00016252
|
|
# E+rPT2 -154.16869266 0.00013485 -154.15730596 0.00015990
|
|
# Excit. (au) 0.00000000 0.00019359 0.01117813 0.00021249
|
|
# Excit. (eV) 0.00000000 0.00526775 0.30417256 0.00578213
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 5552838
|
|
N_states = 2
|
|
N_sop = 384696
|
|
|
|
* State 1
|
|
< S^2 > = 2.151682173628669E-012
|
|
E = -154.093047473850
|
|
Variance = 0.423420802089303
|
|
PT norm = 0.122834124976096
|
|
PT2 = -7.678653383723921E-002
|
|
rPT2 = -7.564518251072180E-002
|
|
E+PT2 = -154.169834007687 +/- 1.368862111121351E-004
|
|
E+rPT2 = -154.168692656361 +/- 1.348515410882746E-004
|
|
|
|
* State 2
|
|
< S^2 > = 7.538381124425471E-013
|
|
E = -154.075121973300
|
|
Variance = 0.459589422178911
|
|
PT norm = 0.128161957216961
|
|
PT2 = -8.353390335967699E-002
|
|
rPT2 = -8.218399125685832E-002
|
|
E+PT2 = -154.158655876659 +/- 1.625234093757523E-004
|
|
E+rPT2 = -154.157305964556 +/- 1.598970228610096E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.792550055071729E-002 0.487777905479553
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.117813102827951E-002 0.304172557119026
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.138669180457441E-002 0.309847787126605
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.348376484203
|
|
Vee = 148.928549179187
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.876960224122
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.099874582502
|
|
Vee = 148.780663176881
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.794269825277
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0796 -154.18950200
|
|
-0.0851 -154.20040867
|
|
-0.0910 -154.20304311
|
|
-0.1308 -154.19009311
|
|
-0.1587 -154.18836279
|
|
-0.2216 -154.18501327
|
|
-0.2635 -154.18367971
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0866 -154.18243165 0.00707035 0.19239399
|
|
-0.0934 -154.18243546 0.01797321 0.48907619
|
|
-0.1044 -154.18563829 0.01740482 0.47360954
|
|
-0.1638 -154.17740547 0.01268764 0.34524835
|
|
-0.3618 -154.18848898 -0.00012619 -0.00343384
|
|
-0.2830 -154.21523993 -0.03022666 -0.82250970
|
|
-0.2008 -154.19206751 -0.00838779 -0.22824350
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 1253390
|
|
* Number of unique alpha determinants 1253390
|
|
|
|
.. >>>>> [ RES MEM : 12.786053 GB ] [ VIRT MEM : 18.135807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26291.514519 s ] [ CPU TIME: 1849597.522462 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 13397106
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 21.47011997923255
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0929384213 0.000053 0.108E-02 -154.0749399321 0.000105 0.162E-02
|
|
2 -154.0972470156 0.000002 0.108E-03 -154.0814808264 0.000003 0.164E-03
|
|
3 -154.0973457095 0.000000 0.195E-04 -154.0816177974 0.000001 0.154E-04
|
|
4 -154.0973756129 0.000000 0.354E-05 -154.0816458576 0.000000 0.146E-05
|
|
5 -154.0973842134 0.000000 0.561E-06 -154.0816494933 0.000000 0.308E-06
|
|
6 -154.0973854787 0.000000 0.105E-06 -154.0816502665 0.000000 0.569E-07
|
|
7 -154.0973857062 0.000000 0.152E-07 -154.0816504098 0.000000 0.863E-08
|
|
8 -154.0973857379 0.000000 0.172E-08 -154.0816504306 0.000000 0.123E-08
|
|
9 -154.0973857420 0.000000 0.199E-09 -154.0816504337 0.000000 0.185E-09
|
|
10 -154.0973857424 0.000000 0.198E-10 -154.0816504341 0.000000 0.195E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 26.833233 GB ] [ VIRT MEM : 34.549328 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42592.210346 s ] [ CPU TIME: 2975565.759215 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.857231 GB ] [ VIRT MEM : 19.176754 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42593.648202 s ] [ CPU TIME: 2975572.876573 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0973857424002
|
|
* S^2 of state 1 0.3921671225224806E-11
|
|
* Energy of state 2 -154.0816504341000
|
|
* S^2 of state 2 0.4437425946035986E-11
|
|
* Saved determinants 13397106
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5934796 1.684978
|
|
# Total weight 0.5934796 1.876746
|
|
|
|
.. >>>>> [ RES MEM : 12.338005 GB ] [ VIRT MEM : 15.620270 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42804.828369 s ] [ CPU TIME: 2977684.117723 s ] <<<<< ..
|
|
|
|
* Number of generators 13206082
|
|
|
|
.. >>>>> [ RES MEM : 12.338005 GB ] [ VIRT MEM : 15.620270 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42804.858518 s ] [ CPU TIME: 2977686.283829 s ] <<<<< ..
|
|
|
|
* Number of selectors 13206082
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.0973857424002
|
|
* PT2 Energy denominator -154.0816504341000
|
|
|
|
.. >>>>> [ RES MEM : 14.199848 GB ] [ VIRT MEM : 17.492680 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42815.272694 s ] [ CPU TIME: 2978178.009533 s ] <<<<< ..
|
|
|
|
* Number of generators 13074920
|
|
|
|
.. >>>>> [ RES MEM : 14.199848 GB ] [ VIRT MEM : 17.492680 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42815.301236 s ] [ CPU TIME: 2978178.037952 s ] <<<<< ..
|
|
|
|
* Number of selectors 13074920
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 14201424
|
|
* Number of fragmented tasks 36993
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 28.00734619945288
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1735730437 0.250E-02 0.4289105184 0.0145974203 1038.3372
|
|
4 -154.1735343774 0.175E-02 0.4276152432 0.0146457281 1240.7313
|
|
5 -154.1733330383 0.134E-02 0.4250854514 0.0146489250 1396.1392
|
|
6 -154.1736610939 0.112E-02 0.4267671494 0.0147359795 1597.7932
|
|
7 -154.1736032839 0.942E-03 0.4271793281 0.0147106844 1900.7227
|
|
8 -154.1733953920 0.836E-03 0.4263724551 0.0146570585 2032.6571
|
|
9 -154.1732747659 0.744E-03 0.4272614301 0.0145869268 2115.3282
|
|
10 -154.1732510470 0.664E-03 0.4276387568 0.0145633933 2119.2601
|
|
11 -154.1732612952 0.599E-03 0.4271389363 0.0145816523 2364.9203
|
|
12 -154.1730465413 0.606E-03 0.4254727290 0.0145617206 2450.5914
|
|
13 -154.1729084359 0.574E-03 0.4252034050 0.0145195764 2566.4063
|
|
14 -154.1726965998 0.572E-03 0.4240790154 0.0144675164 2694.2082
|
|
15 -154.1726139995 0.539E-03 0.4235760927 0.0144603717 2807.8083
|
|
16 -154.1726642098 0.506E-03 0.4244748103 0.0144498394 2864.1363
|
|
18 -154.1723943585 0.545E-03 0.4227612971 0.0144024388 3164.7867
|
|
20 -154.1724888658 0.499E-03 0.4228630140 0.0144303559 3302.5672
|
|
22 -154.1724221561 0.464E-03 0.4224575924 0.0144187588 3449.9202
|
|
23 -154.1722745698 0.484E-03 0.4208754736 0.0144170909 3502.9691
|
|
24 -154.1722255284 0.466E-03 0.4203783596 0.0144121224 3580.3553
|
|
25 -154.1723133352 0.456E-03 0.4205805437 0.0144364255 3644.9291
|
|
26 -154.1723684837 0.441E-03 0.4206501729 0.0144539579 3708.2092
|
|
27 -154.1723248779 0.426E-03 0.4201555268 0.0144507376 3811.3242
|
|
28 -154.1725051764 0.434E-03 0.4212419855 0.0144825521 4007.8401
|
|
29 -154.1723369325 0.452E-03 0.4201587852 0.0144551972 4184.9666
|
|
30 -154.1723393242 0.437E-03 0.4197107228 0.0144667225 4347.1862
|
|
32 -154.1723765622 0.415E-03 0.4197916549 0.0144811797 4485.4151
|
|
33 -154.1724687438 0.413E-03 0.4203322405 0.0144950659 4556.8548
|
|
34 -154.1722449605 0.469E-03 0.4187878532 0.0144633619 4668.7692
|
|
35 -154.1721904425 0.459E-03 0.4184125518 0.0144531092 4811.0264
|
|
36 -154.1721511249 0.447E-03 0.4181106973 0.0144477367 4822.2902
|
|
38 -154.1720611382 0.429E-03 0.4175822173 0.0144318286 4838.9605
|
|
39 -154.1720474383 0.394E-03 0.4171914551 0.0144415364 4981.1267
|
|
40 -154.1721362028 0.394E-03 0.4177046651 0.0144566532 5052.2223
|
|
41 -154.1722462334 0.400E-03 0.4184746750 0.0144744755 5191.9104
|
|
42 -154.1723099463 0.395E-03 0.4187307475 0.0144880661 5254.9902
|
|
43 -154.1723375921 0.387E-03 0.4188737292 0.0144931114 5368.2602
|
|
45 -154.1722049878 0.377E-03 0.4180423294 0.0144736156 5463.0713
|
|
47 -154.1722537556 0.376E-03 0.4183841829 0.0144801073 5606.3392
|
|
49 -154.1722607824 0.358E-03 0.4183368522 0.0144813486 5712.5682
|
|
50 -154.1723877274 0.373E-03 0.4193860686 0.0144954335 5865.0204
|
|
51 -154.1723643536 0.366E-03 0.4191764424 0.0144953795 5945.2382
|
|
55 -154.1723598097 0.352E-03 0.4193929450 0.0144867997 5963.3237
|
|
56 -154.1724147827 0.339E-03 0.4195632168 0.0145003572 6028.1389
|
|
58 -154.1723715844 0.328E-03 0.4191619673 0.0144953816 6100.5683
|
|
59 -154.1724123449 0.325E-03 0.4194924443 0.0145004975 6156.8263
|
|
60 -154.1724437673 0.321E-03 0.4197528420 0.0145034907 6160.2212
|
|
62 -154.1724997774 0.314E-03 0.4201246817 0.0145107426 6312.1252
|
|
63 -154.1724693841 0.311E-03 0.4198535731 0.0145070567 6388.4598
|
|
68 -154.1723892651 0.291E-03 0.4188865669 0.0145105555 6509.6292
|
|
69 -154.1723383643 0.291E-03 0.4185875641 0.0145017503 6542.6639
|
|
71 -154.1723878863 0.285E-03 0.4189456514 0.0145084843 6689.0542
|
|
72 -154.1724012944 0.282E-03 0.4189516718 0.0145124125 6692.7152
|
|
74 -154.1723891893 0.274E-03 0.4188008730 0.0145122832 6791.5052
|
|
76 -154.1723331016 0.283E-03 0.4185557952 0.0145004322 6838.9122
|
|
77 -154.1723105077 0.284E-03 0.4185002470 0.0144940835 6899.7322
|
|
78 -154.1722950299 0.281E-03 0.4182399497 0.0144966168 6994.4233
|
|
79 -154.1722663345 0.279E-03 0.4181595981 0.0144890468 6999.3892
|
|
80 -154.1722673731 0.275E-03 0.4181707858 0.0144892383 7147.2102
|
|
81 -154.1722604291 0.272E-03 0.4180922676 0.0144881461 7207.8463
|
|
83 -154.1722581611 0.265E-03 0.4181115324 0.0144871388 7215.7132
|
|
85 -154.1722740055 0.262E-03 0.4181985574 0.0144895122 7330.5803
|
|
86 -154.1722626935 0.259E-03 0.4181403773 0.0144867148 7361.3559
|
|
87 -154.1722131413 0.261E-03 0.4178355741 0.0144776727 7388.9995
|
|
89 -154.1722721343 0.252E-03 0.4182080439 0.0144859911 7435.0113
|
|
90 -154.1722793080 0.249E-03 0.4181900497 0.0144892563 7534.9652
|
|
91 -154.1722806147 0.247E-03 0.4182105342 0.0144893818 7627.8781
|
|
93 -154.1723028628 0.242E-03 0.4183169441 0.0144944348 7660.3685
|
|
94 -154.1722901463 0.240E-03 0.4182037653 0.0144938412 7704.7622
|
|
96 -154.1722708458 0.235E-03 0.4180574500 0.0144911546 7762.9886
|
|
97 -154.1722647201 0.233E-03 0.4180417340 0.0144897275 7778.8666
|
|
100 -154.1722991138 0.228E-03 0.4184453991 0.0144906532 7836.5542
|
|
101 -154.1722826925 0.226E-03 0.4183415145 0.0144869144 7866.3961
|
|
103 -154.1722624058 0.222E-03 0.4184032004 0.0144769516 8032.8090
|
|
104 -154.1722645885 0.220E-03 0.4184301355 0.0144765517 8034.1192
|
|
105 -154.1723042201 0.221E-03 0.4187254838 0.0144812712 8168.1942
|
|
110 -154.1722917448 0.213E-03 0.4186722207 0.0144790646 8270.0065
|
|
113 -154.1722959193 0.208E-03 0.4186927630 0.0144797356 8372.6826
|
|
114 -154.1722721772 0.207E-03 0.4184952056 0.0144770322 8373.8382
|
|
115 -154.1722551118 0.206E-03 0.4184415921 0.0144724297 8481.5221
|
|
118 -154.1722259935 0.202E-03 0.4181354826 0.0144719184 8543.0323
|
|
120 -154.1721621569 0.203E-03 0.4176685668 0.0144643788 8588.6368
|
|
121 -154.1721550296 0.201E-03 0.4176835717 0.0144612259 8614.0732
|
|
122 -154.1721338026 0.201E-03 0.4175954153 0.0144567129 8785.9783
|
|
125 -154.1721590885 0.196E-03 0.4177800425 0.0144594772 8875.9813
|
|
126 -154.1721428295 0.196E-03 0.4176739866 0.0144565997 8909.3526
|
|
128 -154.1721437693 0.193E-03 0.4177433912 0.0144553498 9010.8860
|
|
129 -154.1721481467 0.191E-03 0.4178346853 0.0144543935 9096.4241
|
|
131 -154.1721055019 0.191E-03 0.4175446894 0.0144481067 9126.8182
|
|
135 -154.1721484927 0.187E-03 0.4178624118 0.0144539583 9172.4822
|
|
136 -154.1721086047 0.180E-03 0.4176559233 0.0144463009 9329.0458
|
|
138 -154.1720782702 0.178E-03 0.4173850165 0.0144437936 9370.2452
|
|
142 -154.1721441568 0.178E-03 0.4177580320 0.0144558221 9410.0022
|
|
143 -154.1721602072 0.178E-03 0.4178395008 0.0144591568 9489.8602
|
|
145 -154.1721264136 0.177E-03 0.4176278880 0.0144533658 9500.2451
|
|
146 -154.1721134532 0.176E-03 0.4175530166 0.0144508481 9535.6133
|
|
147 -154.1721095820 0.175E-03 0.4174973939 0.0144506741 9658.8432
|
|
148 -154.1721004533 0.174E-03 0.4174125499 0.0144497943 9781.5954
|
|
149 -154.1721069939 0.173E-03 0.4174437611 0.0144510845 9788.2494
|
|
152 -154.1721356846 0.166E-03 0.4176136599 0.0144563404 9883.1242
|
|
154 -154.1721397740 0.164E-03 0.4176690350 0.0144558683 9908.1144
|
|
155 -154.1721455985 0.163E-03 0.4176612540 0.0144580279 9972.3282
|
|
157 -154.1721641623 0.161E-03 0.4176775959 0.0144637714 10104.4568
|
|
160 -154.1721448353 0.159E-03 0.4176214783 0.0144586302 10145.3239
|
|
161 -154.1721269870 0.159E-03 0.4174662543 0.0144568591 10211.0972
|
|
164 -154.1721426992 0.157E-03 0.4175395035 0.0144601750 10246.7561
|
|
166 -154.1721736621 0.160E-03 0.4177965644 0.0144635957 10304.3879
|
|
168 -154.1721322120 0.161E-03 0.4175297991 0.0144568875 10318.1056
|
|
170 -154.1721178840 0.161E-03 0.4174671652 0.0144533946 10455.6502
|
|
171 -154.1721227201 0.160E-03 0.4174812565 0.0144548226 10503.0246
|
|
173 -154.1721259112 0.160E-03 0.4175196534 0.0144544156 10588.2883
|
|
175 -154.1721081862 0.159E-03 0.4174239740 0.0144513049 10731.4232
|
|
181 -154.1720579790 0.152E-03 0.4170303801 0.0144444741 10847.4259
|
|
186 -154.1720480195 0.149E-03 0.4168934205 0.0144445668 10883.6902
|
|
187 -154.1720334360 0.149E-03 0.4168113421 0.0144418669 10924.2328
|
|
190 -154.1720259262 0.147E-03 0.4167413930 0.0144416308 10937.4874
|
|
191 -154.1720136144 0.147E-03 0.4167031230 0.0144386506 10989.1156
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 15.937035 GB ] [ VIRT MEM : 19.349037 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53848.830524 s ] [ CPU TIME: 3762340.864547 s ] <<<<< ..
|
|
|
|
* Number of generators 13147154
|
|
|
|
.. >>>>> [ RES MEM : 15.937035 GB ] [ VIRT MEM : 19.349037 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53848.859256 s ] [ CPU TIME: 3762340.893163 s ] <<<<< ..
|
|
|
|
* Number of selectors 13147154
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 14109897
|
|
* Number of fragmented tasks 38176
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 28.01091705851257
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1592284791 0.104E-02 0.4307506057 0.0150815022 1685.8962
|
|
4 -154.1589306227 0.769E-03 0.4295535061 0.0150022533 1871.6462
|
|
5 -154.1587388064 0.637E-03 0.4293365046 0.0149372971 2226.0902
|
|
6 -154.1593116272 0.781E-03 0.4321375172 0.0150631074 2561.0573
|
|
7 -154.1592078550 0.663E-03 0.4308238823 0.0150621308 2868.3432
|
|
8 -154.1596737606 0.759E-03 0.4344883530 0.0151132743 3021.9273
|
|
9 -154.1595237217 0.712E-03 0.4337366841 0.0150869462 3252.1514
|
|
11 -154.1595821951 0.682E-03 0.4334974637 0.0151186649 3380.7203
|
|
12 -154.1594261607 0.666E-03 0.4325931369 0.0150890703 3672.7478
|
|
13 -154.1595455142 0.623E-03 0.4334073798 0.0151110404 3825.3585
|
|
14 -154.1596188677 0.581E-03 0.4348771634 0.0150965347 3977.1462
|
|
15 -154.1597687890 0.561E-03 0.4358963472 0.0151242537 4030.6602
|
|
17 -154.1595779666 0.509E-03 0.4351379342 0.0150828990 4175.6483
|
|
18 -154.1596057059 0.480E-03 0.4357466529 0.0150702900 4276.4764
|
|
19 -154.1597178646 0.465E-03 0.4370013878 0.0150762002 4521.3086
|
|
20 -154.1596930003 0.441E-03 0.4369701191 0.0150667985 4700.0562
|
|
21 -154.1596308282 0.424E-03 0.4369657431 0.0150398835 4733.9170
|
|
22 -154.1597586950 0.424E-03 0.4373928168 0.0150739716 4823.5833
|
|
23 -154.1597526537 0.390E-03 0.4375289437 0.0150658644 4914.7880
|
|
24 -154.1598688091 0.391E-03 0.4381819733 0.0150893659 5045.1819
|
|
25 -154.1598822881 0.376E-03 0.4384693956 0.0150817152 5106.9712
|
|
26 -154.1597178488 0.397E-03 0.4373376097 0.0150579251 5121.5342
|
|
27 -154.1597990632 0.391E-03 0.4374498543 0.0150852764 5297.6237
|
|
28 -154.1598920395 0.387E-03 0.4379396048 0.0151045151 5573.4847
|
|
29 -154.1598065361 0.384E-03 0.4372198720 0.0150942544 5745.7204
|
|
30 -154.1597024301 0.385E-03 0.4364318526 0.0150782641 5834.3792
|
|
31 -154.1596781870 0.373E-03 0.4363957978 0.0150745666 5952.5542
|
|
32 -154.1597714807 0.362E-03 0.4367649857 0.0150991981 6053.7942
|
|
33 -154.1598461267 0.358E-03 0.4370956238 0.0151134329 6176.2037
|
|
34 -154.1599608974 0.366E-03 0.4380249066 0.0151305195 6351.8933
|
|
35 -154.1599185802 0.358E-03 0.4379431288 0.0151145130 6451.4008
|
|
37 -154.1598759739 0.353E-03 0.4373159336 0.0151182933 6491.1455
|
|
38 -154.1598314390 0.346E-03 0.4371843730 0.0151080660 6509.8406
|
|
39 -154.1598112320 0.338E-03 0.4370702507 0.0151041107 6635.0407
|
|
40 -154.1598494829 0.331E-03 0.4371441891 0.0151153806 6762.6152
|
|
41 -154.1597942689 0.323E-03 0.4370807477 0.0150969568 6866.0682
|
|
42 -154.1598585332 0.321E-03 0.4372566544 0.0151154929 7072.5874
|
|
43 -154.1598392353 0.314E-03 0.4370061562 0.0151151104 7172.6629
|
|
45 -154.1597683552 0.314E-03 0.4362736101 0.0151120632 7316.6326
|
|
46 -154.1597279648 0.308E-03 0.4358985000 0.0151096649 7333.3552
|
|
47 -154.1597132238 0.302E-03 0.4357796536 0.0151105684 7466.5177
|
|
48 -154.1597609486 0.299E-03 0.4362679595 0.0151136821 7473.9094
|
|
49 -154.1597549158 0.293E-03 0.4362753306 0.0151109434 7614.4313
|
|
50 -154.1597495086 0.287E-03 0.4362469102 0.0151093029 7764.6759
|
|
51 -154.1597680487 0.282E-03 0.4362438756 0.0151145367 7810.3854
|
|
52 -154.1598648405 0.292E-03 0.4369542805 0.0151274911 7890.3436
|
|
54 -154.1597517617 0.296E-03 0.4363592571 0.0151053883 8087.1532
|
|
56 -154.1597682632 0.287E-03 0.4367200040 0.0151054794 8158.6385
|
|
58 -154.1598538186 0.284E-03 0.4371207799 0.0151220484 8232.8144
|
|
59 -154.1598386750 0.279E-03 0.4371095089 0.0151165853 8254.2382
|
|
60 -154.1597784922 0.288E-03 0.4367417127 0.0151043393 8257.2126
|
|
61 -154.1597810197 0.284E-03 0.4368343375 0.0151033613 8273.6462
|
|
62 -154.1597477434 0.281E-03 0.4365743345 0.0150980197 8333.5992
|
|
63 -154.1597866335 0.279E-03 0.4368050038 0.0151037379 8445.6403
|
|
64 -154.1597283711 0.281E-03 0.4363872472 0.0150953783 8503.6542
|
|
65 -154.1597278467 0.277E-03 0.4363283302 0.0150973530 8526.0329
|
|
67 -154.1597353278 0.271E-03 0.4361870364 0.0151046155 8638.0717
|
|
68 -154.1597744912 0.270E-03 0.4363037843 0.0151149828 8659.1093
|
|
69 -154.1598671582 0.267E-03 0.4369540751 0.0151278457 8825.1162
|
|
71 -154.1598845555 0.266E-03 0.4370190714 0.0151319215 8920.0712
|
|
74 -154.1599347578 0.259E-03 0.4372375608 0.0151409894 9073.2788
|
|
76 -154.1600458114 0.278E-03 0.4377979573 0.0151634005 9213.0002
|
|
77 -154.1600233883 0.278E-03 0.4377589001 0.0151558965 9247.2852
|
|
78 -154.1599685645 0.280E-03 0.4372943148 0.0151496796 9275.8173
|
|
80 -154.1600011682 0.274E-03 0.4374848436 0.0151548858 9476.1634
|
|
82 -154.1600470130 0.270E-03 0.4378018639 0.0151611188 9585.4003
|
|
84 -154.1599871113 0.267E-03 0.4376416223 0.0151454851 9600.3753
|
|
85 -154.1599489636 0.267E-03 0.4373955256 0.0151385057 9660.2255
|
|
86 -154.1599593071 0.264E-03 0.4375642366 0.0151369162 9769.0686
|
|
87 -154.1599577848 0.261E-03 0.4375512178 0.0151367621 9842.3533
|
|
88 -154.1599840664 0.259E-03 0.4377240029 0.0151404795 9875.1492
|
|
89 -154.1599140905 0.253E-03 0.4374176293 0.0151256405 10039.1614
|
|
91 -154.1599666458 0.255E-03 0.4379013142 0.0151312998 10129.0760
|
|
93 -154.1599733181 0.250E-03 0.4381088119 0.0151263907 10147.5273
|
|
94 -154.1600014337 0.249E-03 0.4382050868 0.0151339795 10201.7839
|
|
96 -154.1600361413 0.245E-03 0.4383698687 0.0151409576 10318.9832
|
|
97 -154.1600366093 0.243E-03 0.4383197897 0.0151421488 10366.7986
|
|
98 -154.1600342430 0.240E-03 0.4383193240 0.0151416246 10424.1025
|
|
100 -154.1600047360 0.239E-03 0.4381640215 0.0151352827 10438.1522
|
|
101 -154.1600046411 0.237E-03 0.4381641991 0.0151352729 10571.8063
|
|
103 -154.1599928449 0.233E-03 0.4382219197 0.0151293082 10589.6427
|
|
104 -154.1599932191 0.231E-03 0.4382117516 0.0151293537 10670.7889
|
|
105 -154.1600215636 0.230E-03 0.4382561078 0.0151384287 10685.6352
|
|
106 -154.1600036515 0.229E-03 0.4381477591 0.0151357204 10710.1659
|
|
107 -154.1600143591 0.227E-03 0.4381144853 0.0151402696 10736.3443
|
|
108 -154.1600325419 0.225E-03 0.4381756396 0.0151450493 10758.2743
|
|
109 -154.1600306329 0.223E-03 0.4381761199 0.0151438622 10831.9995
|
|
110 -154.1600472184 0.222E-03 0.4382585845 0.0151475108 10864.8782
|
|
111 -154.1600900565 0.224E-03 0.4386350636 0.0151515490 10969.8674
|
|
112 -154.1600998565 0.222E-03 0.4387320198 0.0151524364 11010.7098
|
|
114 -154.1601245296 0.216E-03 0.4388165796 0.0151568591 11128.5804
|
|
115 -154.1601221887 0.215E-03 0.4388955976 0.0151542899 11222.7433
|
|
119 -154.1601358596 0.209E-03 0.4390159407 0.0151565358 11281.3443
|
|
120 -154.1601251211 0.207E-03 0.4389278685 0.0151550291 11378.2037
|
|
122 -154.1601135239 0.205E-03 0.4389087202 0.0151509650 11404.2933
|
|
123 -154.1600995894 0.203E-03 0.4388001082 0.0151492301 11459.8924
|
|
124 -154.1600921688 0.202E-03 0.4387935983 0.0151468170 11568.5082
|
|
125 -154.1601073402 0.201E-03 0.4388759396 0.0151492622 11635.6864
|
|
126 -154.1600983274 0.199E-03 0.4388205568 0.0151479252 11697.7472
|
|
127 -154.1600548730 0.198E-03 0.4385964832 0.0151397821 11778.6112
|
|
129 -154.1600517931 0.196E-03 0.4385166750 0.0151408556 11904.7862
|
|
132 -154.1599885793 0.196E-03 0.4381368542 0.0151291411 11911.0352
|
|
133 -154.1599814741 0.195E-03 0.4379922339 0.0151306550 12012.6540
|
|
135 -154.1599702264 0.192E-03 0.4379103333 0.0151290939 12018.5297
|
|
136 -154.1599905319 0.192E-03 0.4380316263 0.0151330308 12055.4223
|
|
137 -154.1600118235 0.191E-03 0.4381527860 0.0151369522 12136.9782
|
|
138 -154.1600080368 0.190E-03 0.4380856997 0.0151372762 12148.3523
|
|
139 -154.1599941999 0.189E-03 0.4379948916 0.0151346515 12197.2157
|
|
140 -154.1600033643 0.188E-03 0.4379763543 0.0151386346 12220.3865
|
|
141 -154.1600160107 0.188E-03 0.4381868509 0.0151355841 12308.9733
|
|
143 -154.1600129220 0.186E-03 0.4382205622 0.0151337028 12352.7649
|
|
144 -154.1600088506 0.184E-03 0.4382045329 0.0151330124 12450.4477
|
|
145 -154.1600162050 0.183E-03 0.4382334184 0.0151347424 12548.5955
|
|
149 -154.1600127899 0.178E-03 0.4382832893 0.0151320630 12579.1845
|
|
150 -154.1600533438 0.182E-03 0.4385902262 0.0151372285 12600.5060
|
|
151 -154.1600469804 0.181E-03 0.4386016745 0.0151347610 12743.9913
|
|
152 -154.1600577318 0.180E-03 0.4386782312 0.0151366979 12827.3617
|
|
155 -154.1600105662 0.178E-03 0.4383385854 0.0151292459 12921.3333
|
|
157 -154.1600164208 0.176E-03 0.4383115478 0.0151319442 13003.7685
|
|
158 -154.1600206871 0.175E-03 0.4382833566 0.0151340492 13007.4552
|
|
159 -154.1600205957 0.174E-03 0.4382676626 0.0151342887 13083.9336
|
|
160 -154.1600120901 0.173E-03 0.4382264647 0.0151325585 13088.4566
|
|
161 -154.1600351712 0.174E-03 0.4383138373 0.0151380523 13114.4502
|
|
162 -154.1600414859 0.173E-03 0.4384247089 0.0151367718 13139.0222
|
|
163 -154.1600472355 0.172E-03 0.4384661425 0.0151372051 13250.9324
|
|
165 -154.1600701854 0.170E-03 0.4385475073 0.0151431387 13324.6127
|
|
169 -154.1600665848 0.167E-03 0.4385161983 0.0151432904 13341.0713
|
|
170 -154.1600554800 0.167E-03 0.4383919409 0.0151429127 13387.2694
|
|
171 -154.1600716449 0.166E-03 0.4384548754 0.0151475052 13428.1225
|
|
172 -154.1600690332 0.165E-03 0.4383749428 0.0151488114 13501.5522
|
|
174 -154.1600463586 0.169E-03 0.4382039894 0.0151453988 13554.3962
|
|
175 -154.1600466577 0.168E-03 0.4382082805 0.0151452058 13604.5712
|
|
176 -154.1600575376 0.167E-03 0.4382596614 0.0151478367 13608.3452
|
|
177 -154.1600572374 0.166E-03 0.4382626326 0.0151481767 13671.1779
|
|
180 -154.1600451588 0.165E-03 0.4381601148 0.0151467506 13754.2764
|
|
181 -154.1600384295 0.164E-03 0.4381399396 0.0151445934 13771.8443
|
|
182 -154.1600581407 0.164E-03 0.4382379855 0.0151487932 13855.3824
|
|
186 -154.1601040254 0.164E-03 0.4385253839 0.0151562969 13892.9673
|
|
187 -154.1601457172 0.168E-03 0.4387904447 0.0151635300 13957.2254
|
|
190 -154.1601802248 0.167E-03 0.4390234559 0.0151686165 13990.7222
|
|
191 -154.1601937471 0.167E-03 0.4390728288 0.0151717792 14043.3294
|
|
192 -154.1601939702 0.166E-03 0.4391271962 0.0151701889 14069.2662
|
|
193 -154.1601934190 0.165E-03 0.4390548674 0.0151724449 14115.7108
|
|
194 -154.1601852780 0.164E-03 0.4389955382 0.0151711018 14171.1069
|
|
195 -154.1601699298 0.164E-03 0.4389062002 0.0151681255 14203.9452
|
|
197 -154.1601726264 0.163E-03 0.4389752400 0.0151670435 14223.9452
|
|
198 -154.1601845152 0.163E-03 0.4390423799 0.0151690808 14291.0765
|
|
201 -154.1601849940 0.160E-03 0.4390201730 0.0151701479 14434.4624
|
|
204 -154.1601906319 0.160E-03 0.4391016679 0.0151701938 14452.2413
|
|
207 -154.1601967711 0.159E-03 0.4392315333 0.0151684713 14475.8602
|
|
208 -154.1601836962 0.159E-03 0.4391612073 0.0151661338 14513.8483
|
|
209 -154.1601762219 0.158E-03 0.4391186864 0.0151646791 14606.1742
|
|
213 -154.1601423050 0.157E-03 0.4388463518 0.0151600175 14663.2072
|
|
214 -154.1601154295 0.159E-03 0.4386843530 0.0151554010 14698.5782
|
|
215 -154.1600999481 0.159E-03 0.4385733582 0.0151531308 14728.8137
|
|
216 -154.1600886967 0.158E-03 0.4384980266 0.0151512615 14732.0519
|
|
217 -154.1601076740 0.159E-03 0.4385970776 0.0151548635 14750.3123
|
|
218 -154.1600994445 0.158E-03 0.4385629597 0.0151529252 14796.2423
|
|
219 -154.1600993592 0.158E-03 0.4385301341 0.0151539507 14830.5072
|
|
220 -154.1601099024 0.157E-03 0.4386033882 0.0151553550 14834.7797
|
|
221 -154.1601207210 0.157E-03 0.4386424325 0.0151580345 14911.2083
|
|
222 -154.1601156805 0.156E-03 0.4386127888 0.0151571405 14948.1292
|
|
226 -154.1600912465 0.154E-03 0.4384256172 0.0151538859 14954.1872
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5934796 1.684978
|
|
# Total weight 0.5934796 1.876746
|
|
|
|
.. >>>>> [ RES MEM : 16.689266 GB ] [ VIRT MEM : 20.023705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 68860.825419 s ] [ CPU TIME: 4830046.512941 s ] <<<<< ..
|
|
|
|
* Number of generators 13206082
|
|
|
|
.. >>>>> [ RES MEM : 16.689266 GB ] [ VIRT MEM : 20.023705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 68860.854010 s ] [ CPU TIME: 4830046.541415 s ] <<<<< ..
|
|
|
|
* Number of selectors 13206082
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.6486636 1.541631
|
|
# Total weight 0.6486636 1.717084
|
|
|
|
Summary at N_det = 13397106
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.09738574 -154.08165043
|
|
# Excit. (au) 0.00000000 0.01573531
|
|
# Excit. (eV) 0.00000000 0.42817972
|
|
# PT2 -0.07461301 0.00014656 -0.07844081 0.00015448
|
|
# rPT2 -0.07355119 0.00014447 -0.07726987 0.00015217
|
|
#
|
|
# E+PT2 -154.17199875 0.00014656 -154.16009125 0.00015448
|
|
# E+rPT2 -154.17093693 0.00014447 -154.15892031 0.00015217
|
|
# Excit. (au) 0.00000000 0.00020726 0.01190751 0.00021294
|
|
# Excit. (eV) 0.00000000 0.00563996 0.32401989 0.00579439
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 13397106
|
|
N_states = 2
|
|
N_sop = 734493
|
|
|
|
* State 1
|
|
< S^2 > = 3.921671225224806E-012
|
|
E = -154.097385742400
|
|
Variance = 0.416605415561987
|
|
PT norm = 0.120151790804022
|
|
PT2 = -7.461301076204130E-002
|
|
rPT2 = -7.355119244151802E-002
|
|
E+PT2 = -154.171998753162 +/- 1.465582394385659E-004
|
|
E+rPT2 = -154.170936934842 +/- 1.444725680245573E-004
|
|
|
|
* State 2
|
|
< S^2 > = 4.437425946035986E-012
|
|
E = -154.081650434100
|
|
Variance = 0.438425617222843
|
|
PT norm = 0.123101120520882
|
|
PT2 = -7.844081238842207E-002
|
|
rPT2 = -7.726987354328757E-002
|
|
E+PT2 = -154.160091246488 +/- 1.544799234378623E-004
|
|
E+rPT2 = -154.158920307643 +/- 1.521738975612933E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.573530830020786E-002 0.428179715430222
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.190750667382709E-002 0.324019887110531
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.201662719844876E-002 0.326989208987719
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.355440288059
|
|
Vee = 148.920133483745
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.888101454869
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.127421015251
|
|
Vee = 148.788560564427
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.807390409680
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0756 -154.24976699
|
|
-0.0796 -154.20825728
|
|
-0.0851 -154.20655412
|
|
-0.0910 -154.20618485
|
|
-0.1308 -154.19193477
|
|
-0.1587 -154.18977042
|
|
-0.2216 -154.18624600
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0822 -154.18430433 0.06546266 1.78133041
|
|
-0.0866 -154.18346613 0.02479115 0.67460187
|
|
-0.0934 -154.18297394 0.02358018 0.64164973
|
|
-0.1044 -154.18509369 0.02109116 0.57391999
|
|
-0.1638 -154.17804548 0.01388928 0.37794680
|
|
-0.3618 -154.18800805 0.00176238 0.04795675
|
|
-0.2830 -154.21492621 -0.02868022 -0.78042872
|
|
=========== =================== =================== ===================
|
|
|
|
Wall time: 19:08:33
|
|
|