2020-11-08 12:08:44 +01:00
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Date: 07/11/2020 13:28:27
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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 : pyrimidine
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Task server running : tcp://172.28.1.22:41379
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* mo_num 104
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001023 s ] [ CPU TIME: 0.149523 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005534 s ] [ CPU TIME: 0.422900 s ] <<<<< ..
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* N_int 2
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042737 s ] [ CPU TIME: 2.724475 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044968 s ] [ CPU TIME: 2.864386 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051091 s ] [ CPU TIME: 3.238740 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054572 s ] [ CPU TIME: 3.464956 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059505 s ] [ CPU TIME: 3.762199 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011559 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063555 s ] [ CPU TIME: 4.004191 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011730 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068109 s ] [ CPU TIME: 4.306615 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011730 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069277 s ] [ CPU TIME: 4.387045 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157761 s ] [ CPU TIME: 8.895748 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013344 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160908 s ] [ CPU TIME: 9.103699 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163837 s ] [ CPU TIME: 9.299224 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013378 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166354 s ] [ CPU TIME: 9.468334 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 1.278060
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C 6.000000 0.000000 0.000000 -1.378035
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C 6.000000 0.000000 1.181508 -0.650197
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C 6.000000 0.000000 -1.181508 -0.650197
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N 7.000000 0.000000 1.197074 0.685918
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N 7.000000 0.000000 -1.197074 0.685918
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H 1.000000 0.000000 0.000000 2.358968
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H 1.000000 0.000000 0.000000 -2.456022
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H 1.000000 0.000000 2.143958 -1.144884
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H 1.000000 0.000000 -2.143958 -1.144884
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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 : 112.042655944824 MB
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Number of AO integrals : 9707418
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cpu time : 369.195874000000 s
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wall time : 5.90656709671021 s ( x 62.5059984852507 )
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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 : 0.129280 GB ] [ VIRT MEM : 5.189476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.005459 s ] [ CPU TIME: 374.107141 s ] <<<<< ..
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Buffers : 39.22267 MB / core
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50.90909 % in 3.20947599411011 s 52.1749649047852 MB
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97.27273 % in 5.16600298881531 s 163.814617156982 MB
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Molecular integrals provided:
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Size of MO map 163.828617095947 MB
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Number of MO integrals: 8548737
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cpu time : 356.706456000000 s
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wall time : 5.91380405426025 s ( x 60.3175980683756 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.840584 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.923088 s ] [ CPU TIME: 732.608905 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.840584 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.935791 s ] [ CPU TIME: 733.497512 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.841373 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.032303 s ] [ CPU TIME: 740.256115 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.841373 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.033006 s ] [ CPU TIME: 740.307498 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.844391 GB ] [ VIRT MEM : 5.972305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.059853 s ] [ CPU TIME: 742.213180 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.844463 GB ] [ VIRT MEM : 5.972305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.822909 s ] [ CPU TIME: 755.950021 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.844463 GB ] [ VIRT MEM : 5.972305 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.823929 s ] [ CPU TIME: 756.022972 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.844463 GB ] [ VIRT MEM : 5.975292 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.825074 s ] [ CPU TIME: 756.098906 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.827432 s ] [ CPU TIME: 756.264251 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.828223 s ] [ CPU TIME: 756.320913 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.851440 s ] [ CPU TIME: 757.965920 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.852207 s ] [ CPU TIME: 758.020882 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.860928 GB ] [ VIRT MEM : 7.891338 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.403741 s ] [ CPU TIME: 791.364024 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.860928 GB ] [ VIRT MEM : 7.891338 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.426749 s ] [ CPU TIME: 792.076576 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.863617 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.443542 s ] [ CPU TIME: 793.134783 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.863617 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.444415 s ] [ CPU TIME: 793.193405 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.863850 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.468327 s ] [ CPU TIME: 794.632845 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.863850 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.479167 s ] [ CPU TIME: 795.389270 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.503625 s ] [ CPU TIME: 797.121156 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.504488 s ] [ CPU TIME: 797.182220 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.506078 s ] [ CPU TIME: 797.294171 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.506921 s ] [ CPU TIME: 797.354429 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.507296 s ] [ CPU TIME: 797.380745 s ] <<<<< ..
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* Nuclear repulsion energy 209.2515402214478
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.508517 s ] [ CPU TIME: 797.467073 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.869308 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.514816 s ] [ CPU TIME: 797.913095 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 1.869308 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.515652 s ] [ CPU TIME: 797.972308 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.869308 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.516693 s ] [ CPU TIME: 798.045922 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 1.869537 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.523525 s ] [ CPU TIME: 798.528159 s ] <<<<< ..
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* Energy of state 1 -262.7118975659936
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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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 : 1.869942 GB ] [ VIRT MEM : 7.960808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.593323 s ] [ CPU TIME: 803.452667 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 1.869942 GB ] [ VIRT MEM : 7.960808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.594220 s ] [ CPU TIME: 803.517142 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 1.870968 GB ] [ VIRT MEM : 7.963795 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.595414 s ] [ CPU TIME: 803.596213 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.870968 GB ] [ VIRT MEM : 7.963795 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.595799 s ] [ CPU TIME: 803.624199 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 1.870968 GB ] [ VIRT MEM : 7.963795 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.596205 s ] [ CPU TIME: 803.653079 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 6
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -262.7118975659936
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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 98
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873341 GB ] [ VIRT MEM : 7.974518 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.636233 s ] [ CPU TIME: 805.787637 s ] <<<<< ..
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873760 GB ] [ VIRT MEM : 7.974518 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.324007 s ] [ CPU TIME: 818.358570 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873928 GB ] [ VIRT MEM : 7.974518 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.330855 s ] [ CPU TIME: 818.827938 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 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 1.873962 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.372194 s ] [ CPU TIME: 821.754978 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 1.000000
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# Total weight 1.000000
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* Correlation ratio -0.2469754185313193E-02
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Summary at N_det = 5
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -262.71189757
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# PT2 -1.10007372 0.00000000
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# rPT2 -0.71244593 0.00000000
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#
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# E+PT2 -263.81197128 0.00000000
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# E+rPT2 -263.42434349 0.00000000
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# ============ =============================
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N_det = 5
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N_states = 1
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* State 1
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< S^2 > = 0.000000000000000E+000
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E = -262.711897565994
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Variance = 2.76740900904655
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PT norm = 0.737617987037189
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PT2 = -1.10007371718733
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rPT2 = -0.712445927126643
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E+PT2 = -263.811971283181 +/- 0.000000000000000E+000
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E+rPT2 = -263.424343493120 +/- 0.000000000000000E+000
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-----
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.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873962 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.373971 s ] [ CPU TIME: 821.882320 s ] <<<<< ..
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 209.251540221448
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Ven = -1032.28283886921
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Vee = 297.733583938934
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Vecp = 0.000000000000000E+000
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T = 262.585817142835
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873997 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.414493 s ] [ CPU TIME: 824.743440 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873997 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.418064 s ] [ CPU TIME: 824.986448 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 1.873997 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.421413 s ] [ CPU TIME: 825.217916 s ] <<<<< ..
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|
Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 1.874428 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.461011 s ] [ CPU TIME: 828.009334 s ] <<<<< ..
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* Energy of state 1 -262.7405555386102
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|
|
* S^2 of state 1 0.2701678649916883E-01
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|
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* Saved determinants 5
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|
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|
|
--------------------------------------------------------------------------------
|
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|
* Number of unique beta determinants 4
|
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|
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* Number of unique alpha determinants 4
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|
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Using pt2-matching weight in selection
|
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 1.874599 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.510829 s ] [ CPU TIME: 831.541668 s ] <<<<< ..
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* Number of generators 5
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.. >>>>> [ RES MEM : 1.874599 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.511226 s ] [ CPU TIME: 831.570281 s ] <<<<< ..
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* Number of selectors 5
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* Number of comb teeth 1
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|
|
* pt2_n_tasks_max 1
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|
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* PT2 Energy denominator -262.7405555386102
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.. >>>>> [ RES MEM : 1.878120 GB ] [ VIRT MEM : 7.977512 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.518157 s ] [ CPU TIME: 832.067593 s ] <<<<< ..
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* Number of generators 5
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.. >>>>> [ RES MEM : 1.878120 GB ] [ VIRT MEM : 7.977512 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.518538 s ] [ CPU TIME: 832.095369 s ] <<<<< ..
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* Number of selectors 5
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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* Number of tasks 5
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* Number of fragmented tasks 0
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* Number of threads for PT2 72
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* Memory (Gb) 0.5893142335116864E-02
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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4 -263.7673566811 0.00 2.7165705078 0.4578825421 0.4273
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========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 1.881187 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.964652 s ] [ CPU TIME: 847.580870 s ] <<<<< ..
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* Number of generators 5
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.. >>>>> [ RES MEM : 1.881187 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.965034 s ] [ CPU TIME: 847.607797 s ] <<<<< ..
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* Number of selectors 5
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* Number of comb teeth 1
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|
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|
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* pt2_n_tasks_max 1
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|
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|
|
Using pt2-matching weight in selection
|
|
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|
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# PT2 weight 1.000000
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# Total weight 1.000000
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|
* Correlation ratio 0.3679195201571266E-01
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|
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Summary at N_det = 5
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|
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|
|
-----------------------------------
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|
|
# ============ =============================
|
|
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|
|
State 1
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|
|
# ============ =============================
|
|
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|
|
# E -262.74055554
|
|
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|
|
# PT2 -1.02680114 0.00000000
|
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# rPT2 -0.70430992 0.00000000
|
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#
|
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# E+PT2 -263.76735668 0.00000000
|
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# E+rPT2 -263.44486546 0.00000000
|
|
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|
|
# ============ =============================
|
|
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|
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|
|
N_det = 5
|
|
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|
|
N_states = 1
|
|
|
|
|
|
|
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|
|
* State 1
|
|
|
|
|
< S^2 > = 2.701678649916883E-002
|
|
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|
|
E = -262.740555538610
|
|
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|
|
Variance = 2.71657050777470
|
|
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|
|
PT norm = 0.676670187096263
|
|
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|
|
PT2 = -1.02680114248494
|
|
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|
|
rPT2 = -0.704309924037123
|
|
|
|
|
E+PT2 = -263.767356681095 +/- 0.000000000000000E+000
|
|
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|
|
E+rPT2 = -263.444865462647 +/- 0.000000000000000E+000
|
|
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|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.35585077576
|
|
|
|
|
Vee = 297.722200032668
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.641554983031
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|
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|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
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State 1
|
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|
|
|
|
|
|
|
|
=========== ===================
|
|
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|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7124 -265.22139217
|
|
|
|
|
=========== ===================
|
|
|
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|
|
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|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881207 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
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|
.. >>>>> [ WALL TIME: 15.006101 s ] [ CPU TIME: 850.418671 s ] <<<<< ..
|
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|
|
* Energy of state 1 -262.7597219435787
|
|
|
|
|
* S^2 of state 1 0.2758514715271630E-01
|
|
|
|
|
* Saved determinants 10
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 9
|
|
|
|
|
* Number of unique alpha determinants 9
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.067734 s ] [ CPU TIME: 854.781371 s ] <<<<< ..
|
|
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|
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|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.068130 s ] [ CPU TIME: 854.809888 s ] <<<<< ..
|
|
|
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|
|
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|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.7597219435787
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.072394 s ] [ CPU TIME: 855.115717 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.072774 s ] [ CPU TIME: 855.143325 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 10
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.5947294458746910E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
9 -263.7361888605 0.00 2.6704626442 0.4107406878 0.4419
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881821 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.532876 s ] [ CPU TIME: 872.196651 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881821 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.533274 s ] [ CPU TIME: 872.224259 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.6240442306365279E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.75972194
|
|
|
|
|
# PT2 -0.97646692 0.00000000
|
|
|
|
|
# rPT2 -0.69216613 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.73618886 0.00000000
|
|
|
|
|
# E+rPT2 -263.45188807 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.758514715271630E-002
|
|
|
|
|
E = -262.759721943579
|
|
|
|
|
Variance = 2.67046264417263
|
|
|
|
|
PT norm = 0.640890542741199
|
|
|
|
|
PT2 = -0.976466916959434
|
|
|
|
|
rPT2 = -0.692166126220849
|
|
|
|
|
E+PT2 = -263.736188860538 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.451888069800 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.41980307132
|
|
|
|
|
Vee = 297.714194716437
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.694346189854
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7043 -263.85215913
|
|
|
|
|
-0.7124 -264.35246441
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881863 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.590484 s ] [ CPU TIME: 876.115947 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.7764712633669
|
|
|
|
|
* S^2 of state 1 0.4206273625362019E-01
|
|
|
|
|
* Saved determinants 20
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 12
|
|
|
|
|
* Number of unique alpha determinants 13
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.640789 s ] [ CPU TIME: 879.632619 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.641189 s ] [ CPU TIME: 879.661430 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.7764712633669
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.645498 s ] [ CPU TIME: 879.970456 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.645877 s ] [ CPU TIME: 879.998118 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 20
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6055598706007003E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
19 -263.7170551690 0.00 2.6339367919 0.3804736381 0.7691
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882050 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.433789 s ] [ CPU TIME: 900.076213 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882050 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.434186 s ] [ CPU TIME: 900.103552 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8441445647592122E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.77647126
|
|
|
|
|
# PT2 -0.94058391 0.00000000
|
|
|
|
|
# rPT2 -0.68134869 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.71705517 0.00000000
|
|
|
|
|
# E+rPT2 -263.45781995 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.206273625362019E-002
|
|
|
|
|
E = -262.776471263367
|
|
|
|
|
Variance = 2.63393679189904
|
|
|
|
|
PT norm = 0.616825451882381
|
|
|
|
|
PT2 = -0.940583905668737
|
|
|
|
|
rPT2 = -0.681348690562595
|
|
|
|
|
E+PT2 = -263.717055169036 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.457819953930 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.45000651677
|
|
|
|
|
Vee = 297.703293810469
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.718701221486
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6922 -263.83144653
|
|
|
|
|
-0.7043 -263.84248558
|
|
|
|
|
-0.7124 -264.13520983
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882629 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.406648 s ] [ CPU TIME: 915.746178 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.7952765371283
|
|
|
|
|
* S^2 of state 1 0.1200941861111792E-01
|
|
|
|
|
* Saved determinants 40
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 20
|
|
|
|
|
* Number of unique alpha determinants 20
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.660691 s ] [ CPU TIME: 931.077773 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.661081 s ] [ CPU TIME: 931.105372 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.7952765371283
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.665570 s ] [ CPU TIME: 931.423213 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.665949 s ] [ CPU TIME: 931.450417 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 40
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6272207200527191E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
39 -263.7004319441 0.00 2.5913968188 0.3553470942 0.5399
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882984 GB ] [ VIRT MEM : 7.979923 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.247570 s ] [ CPU TIME: 961.041166 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.882984 GB ] [ VIRT MEM : 7.979923 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.247921 s ] [ CPU TIME: 961.068164 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.1089094816086217
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 40
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.79527654
|
|
|
|
|
# PT2 -0.90515541 0.00000000
|
|
|
|
|
# rPT2 -0.66784030 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.70043194 0.00000000
|
|
|
|
|
# E+rPT2 -263.46311683 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.200941861111792E-002
|
|
|
|
|
E = -262.795276537128
|
|
|
|
|
Variance = 2.59139681882593
|
|
|
|
|
PT norm = 0.596109968223998
|
|
|
|
|
PT2 = -0.905155406941620
|
|
|
|
|
rPT2 = -0.667840297739522
|
|
|
|
|
E+PT2 = -263.700431944070 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.463116834868 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.47694884526
|
|
|
|
|
Vee = 297.687465992391
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.742666094290
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6813 -263.72498889
|
|
|
|
|
-0.6922 -263.76977544
|
|
|
|
|
-0.7043 -263.79982093
|
|
|
|
|
-0.7124 -263.98960077
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.883633 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.342023 s ] [ CPU TIME: 967.681008 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.8146031801764
|
|
|
|
|
* S^2 of state 1 0.1955879779557150E-01
|
|
|
|
|
* Saved determinants 80
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 32
|
|
|
|
|
* Number of unique alpha determinants 32
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.394709 s ] [ CPU TIME: 971.336906 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.395103 s ] [ CPU TIME: 971.364985 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.8146031801764
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.399567 s ] [ CPU TIME: 971.685573 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.399947 s ] [ CPU TIME: 971.713255 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 80
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6705424189567566E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
70 -263.6646988779 0.942E-02 2.5275110964 0.3204719850 1.0114
|
|
|
|
|
76 -263.6832312117 0.00 2.5425949275 0.3310618934 1.0351
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.885490 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.452011 s ] [ CPU TIME: 1032.137807 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.885490 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.452408 s ] [ CPU TIME: 1032.165603 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.1339694014594862
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 80
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.81460318
|
|
|
|
|
# PT2 -0.86862803 0.00000000
|
|
|
|
|
# rPT2 -0.65258275 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.68323121 0.00000000
|
|
|
|
|
# E+rPT2 -263.46718593 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 80
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.955879779557150E-002
|
|
|
|
|
E = -262.814603180176
|
|
|
|
|
Variance = 2.54259492746580
|
|
|
|
|
PT norm = 0.575379781877236
|
|
|
|
|
PT2 = -0.868628031535123
|
|
|
|
|
rPT2 = -0.652582750544264
|
|
|
|
|
E+PT2 = -263.683231211712 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.467185930721 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.48820135997
|
|
|
|
|
Vee = 297.664874029862
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.757183928485
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6678 -263.64122582
|
|
|
|
|
-0.6813 -263.67911761
|
|
|
|
|
-0.6922 -263.71763822
|
|
|
|
|
-0.7043 -263.75116170
|
|
|
|
|
-0.7124 -263.88420425
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.886841 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.503284 s ] [ CPU TIME: 1035.628598 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.8391427032193
|
|
|
|
|
* S^2 of state 1 0.2644187928442821E-01
|
|
|
|
|
* Saved determinants 160
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 54
|
|
|
|
|
* Number of unique alpha determinants 54
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.557477 s ] [ CPU TIME: 1039.329458 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.557858 s ] [ CPU TIME: 1039.356918 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.8391427032193
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.563224 s ] [ CPU TIME: 1039.736348 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.563599 s ] [ CPU TIME: 1039.763218 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 160
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.7571858167648315E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
68 -263.6452550409 0.949E-02 2.4680251191 0.2940484741 1.1249
|
|
|
|
|
154 -263.6638273966 0.00 2.4777858808 0.3044067537 1.5933
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.887268 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.171712 s ] [ CPU TIME: 1142.107027 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.887268 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.172104 s ] [ CPU TIME: 1142.132868 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.1656152283314833
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 160
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.83914270
|
|
|
|
|
# PT2 -0.82468469 0.00000000
|
|
|
|
|
# rPT2 -0.63222970 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.66382740 0.00000000
|
|
|
|
|
# E+rPT2 -263.47137241 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 160
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.644187928442821E-002
|
|
|
|
|
E = -262.839142703219
|
|
|
|
|
Variance = 2.47778588076287
|
|
|
|
|
PT norm = 0.551730689461196
|
|
|
|
|
PT2 = -0.824684693416965
|
|
|
|
|
rPT2 = -0.632229702186020
|
|
|
|
|
E+PT2 = -263.663827396636 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.471372405405 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.49963170893
|
|
|
|
|
Vee = 297.632536868047
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.776411916216
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6526 -263.60141748
|
|
|
|
|
-0.6678 -263.61719772
|
|
|
|
|
-0.6813 -263.64349938
|
|
|
|
|
-0.6922 -263.67353472
|
|
|
|
|
-0.7043 -263.70383976
|
|
|
|
|
-0.7124 -263.79782708
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.893867 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.274140 s ] [ CPU TIME: 1149.185533 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.8693851488792
|
|
|
|
|
* S^2 of state 1 0.2668853732784363E-01
|
|
|
|
|
* Saved determinants 320
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 108
|
|
|
|
|
* Number of unique alpha determinants 110
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.337203 s ] [ CPU TIME: 1153.420452 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.337583 s ] [ CPU TIME: 1153.448117 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.8693851488792
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.342361 s ] [ CPU TIME: 1153.790732 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.342736 s ] [ CPU TIME: 1153.817874 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 320
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.9304726123809814E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5175841083 0.141 2.3733426468 0.2087394383 1.1080
|
|
|
|
|
212 -263.6387159382 0.444E-02 2.3807215590 0.2736021847 2.1358
|
|
|
|
|
313 -263.6443296414 0.00 2.4029782616 0.2749688991 2.7944
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.894161 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.154733 s ] [ CPU TIME: 1341.713549 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.894161 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.155125 s ] [ CPU TIME: 1341.738145 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.2039591491513632
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 320
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.86938515
|
|
|
|
|
# PT2 -0.77494449 0.00000000
|
|
|
|
|
# rPT2 -0.60781443 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.64432964 0.00000000
|
|
|
|
|
# E+rPT2 -263.47719958 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 320
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.668853732784363E-002
|
|
|
|
|
E = -262.869385148879
|
|
|
|
|
Variance = 2.40297826163635
|
|
|
|
|
PT norm = 0.524374769698529
|
|
|
|
|
PT2 = -0.774944492546169
|
|
|
|
|
rPT2 = -0.607814428332643
|
|
|
|
|
E+PT2 = -263.644329641425 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.477199577212 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.51182558104
|
|
|
|
|
Vee = 297.589859265521
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.801040945192
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6322 -263.62226611
|
|
|
|
|
-0.6526 -263.61334288
|
|
|
|
|
-0.6678 -263.61772631
|
|
|
|
|
-0.6813 -263.63217543
|
|
|
|
|
-0.6922 -263.65215619
|
|
|
|
|
-0.7043 -263.67490438
|
|
|
|
|
-0.7124 -263.74062959
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.558817 s ] [ CPU TIME: 1368.617785 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.9077815475921
|
|
|
|
|
* S^2 of state 1 0.2923583933006754E-01
|
|
|
|
|
* Saved determinants 640
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 195
|
|
|
|
|
* Number of unique alpha determinants 194
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.647907 s ] [ CPU TIME: 1384.622381 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.648288 s ] [ CPU TIME: 1384.649455 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.9077815475921
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.653237 s ] [ CPU TIME: 1384.999522 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.653619 s ] [ CPU TIME: 1385.027031 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 640
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1277046203613281E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5040379601 0.126 2.2733724666 0.1845095329 1.4846
|
|
|
|
|
262 -263.6215992854 0.627E-02 2.2938956231 0.2431584927 2.4897
|
|
|
|
|
406 -263.6256664494 0.533E-02 2.3151181469 0.2438218156 3.5569
|
|
|
|
|
556 -263.6282553193 0.451E-02 2.3198651107 0.2449920304 4.5903
|
|
|
|
|
626 -263.6256001435 0.00 2.3057549249 0.2446526415 5.0227
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906384 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.787508 s ] [ CPU TIME: 1741.143713 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906384 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.787863 s ] [ CPU TIME: 1741.170174 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.2518370035738182
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 640
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.90778155
|
|
|
|
|
# PT2 -0.71781860 0.00000000
|
|
|
|
|
# rPT2 -0.57672203 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.62560014 0.00000000
|
|
|
|
|
# E+rPT2 -263.48450358 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 640
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.923583933006754E-002
|
|
|
|
|
E = -262.907781547592
|
|
|
|
|
Variance = 2.30575492494559
|
|
|
|
|
PT norm = 0.494623737291421
|
|
|
|
|
PT2 = -0.717818595922552
|
|
|
|
|
rPT2 = -0.576722028293779
|
|
|
|
|
E+PT2 = -263.625600143515 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.484503575886 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.51207483824
|
|
|
|
|
Vee = 297.530397613677
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.822355455519
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6078 -263.61998289
|
|
|
|
|
-0.6322 -263.62090819
|
|
|
|
|
-0.6526 -263.61693331
|
|
|
|
|
-0.6678 -263.61852080
|
|
|
|
|
-0.6813 -263.62680174
|
|
|
|
|
-0.6922 -263.63984101
|
|
|
|
|
-0.7043 -263.65600085
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 335
|
|
|
|
|
* Number of unique beta determinants 334
|
|
|
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.852778 s ] [ CPU TIME: 1745.711888 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.853706 s ] [ CPU TIME: 1745.776841 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.854793 s ] [ CPU TIME: 1745.852408 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.855631 s ] [ CPU TIME: 1745.910634 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.855980 s ] [ CPU TIME: 1745.935209 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 1280
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.2811759710311890E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -262.9079214513 0.029224 0.225E-01
|
|
|
|
|
2 -262.9556497909 0.040049 0.217E-02
|
|
|
|
|
3 -262.9564327415 0.039210 0.917E-04
|
|
|
|
|
4 -262.9565233014 0.039576 0.193E-05
|
|
|
|
|
5 -262.9565264636 0.039545 0.666E-07
|
|
|
|
|
6 -262.9565265653 0.039540 0.201E-08
|
|
|
|
|
7 -262.9565265684 0.039541 0.594E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.907856 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.942516 s ] [ CPU TIME: 1751.992681 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.907856 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.942906 s ] [ CPU TIME: 1752.020747 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -262.9565265684093
|
|
|
|
|
* S^2 of state 1 0.3954112140702364E-01
|
|
|
|
|
* Saved determinants 1280
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 31.021228 s ] [ CPU TIME: 1756.667229 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 31.021615 s ] [ CPU TIME: 1756.695356 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 63
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -262.9565265684093
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 31.031370 s ] [ CPU TIME: 1757.393128 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 31.031766 s ] [ CPU TIME: 1757.421829 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 63
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 1280
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1970378160476684E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.6057499249 0.700E-04 2.1809838321 0.2101244834 2.3886
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905537 GB ] [ VIRT MEM : 8.129768 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.123581 s ] [ CPU TIME: 1966.444955 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905537 GB ] [ VIRT MEM : 8.129768 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.123964 s ] [ CPU TIME: 1966.470269 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 63
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.3116115536877544
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 1280
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -262.95652657
|
|
|
|
|
# PT2 -0.64926677 0.00019307
|
|
|
|
|
# rPT2 -0.53653819 0.00015955
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.60579334 0.00019307
|
|
|
|
|
# E+rPT2 -263.49306475 0.00015955
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1280
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.954112140702364E-002
|
|
|
|
|
E = -262.956526568409
|
|
|
|
|
Variance = 2.18192906258598
|
|
|
|
|
PT norm = 0.458370554551230
|
|
|
|
|
PT2 = -0.649266772494190
|
|
|
|
|
rPT2 = -0.536538186584198
|
|
|
|
|
E+PT2 = -263.605793340904 +/- 1.930688687568168E-004
|
|
|
|
|
E+rPT2 = -263.493064754994 +/- 1.595473927160995E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.48116137034
|
|
|
|
|
Vee = 297.435474600331
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.837619980150
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5767 -263.60737437
|
|
|
|
|
-0.6078 -263.61235814
|
|
|
|
|
-0.6322 -263.61497883
|
|
|
|
|
-0.6526 -263.61419695
|
|
|
|
|
-0.6678 -263.61556755
|
|
|
|
|
-0.6813 -263.62093033
|
|
|
|
|
-0.6922 -263.62969981
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 562
|
|
|
|
|
* Number of unique beta determinants 562
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.905582 GB ] [ VIRT MEM : 8.129768 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.177764 s ] [ CPU TIME: 1970.070953 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 2560
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.5179893225431442E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -262.9566758060 0.039669 0.245E-01
|
|
|
|
|
2 -263.0141160771 0.047815 0.195E-02
|
|
|
|
|
3 -263.0149317468 0.046142 0.875E-04
|
|
|
|
|
4 -263.0150320896 0.046529 0.274E-05
|
|
|
|
|
5 -263.0150367042 0.046517 0.170E-06
|
|
|
|
|
6 -263.0150369667 0.046506 0.715E-08
|
|
|
|
|
7 -263.0150369773 0.046507 0.172E-09
|
|
|
|
|
8 -263.0150369776 0.046508 0.337E-11
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.909477 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.250676 s ] [ CPU TIME: 1975.258053 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.909477 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.251076 s ] [ CPU TIME: 1975.286329 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.0150369775786
|
|
|
|
|
* S^2 of state 1 0.4650757312355985E-01
|
|
|
|
|
* Saved determinants 2560
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.365640 s ] [ CPU TIME: 1981.344276 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.366028 s ] [ CPU TIME: 1981.372383 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 81
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -263.0150369775786
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.374074 s ] [ CPU TIME: 1981.948238 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.374457 s ] [ CPU TIME: 1981.976297 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 81
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 2560
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.3356726169586181E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5863061212 0.337E-03 2.0244621531 0.1745258233 4.0448
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.920639 GB ] [ VIRT MEM : 8.141518 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.079535 s ] [ CPU TIME: 2309.346514 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.920639 GB ] [ VIRT MEM : 8.141518 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.079895 s ] [ CPU TIME: 2309.373389 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 81
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.3825964342232260
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 2560
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.01503698
|
|
|
|
|
# PT2 -0.57120624 0.00055022
|
|
|
|
|
# rPT2 -0.48634972 0.00046848
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.58624321 0.00055022
|
|
|
|
|
# E+rPT2 -263.50138669 0.00046848
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2560
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.650757312355985E-002
|
|
|
|
|
E = -263.015036977579
|
|
|
|
|
Variance = 2.02486475054430
|
|
|
|
|
PT norm = 0.417703653495452
|
|
|
|
|
PT2 = -0.571206236791583
|
|
|
|
|
rPT2 = -0.486349717142124
|
|
|
|
|
E+PT2 = -263.586243214370 +/- 5.502218271699506E-004
|
|
|
|
|
E+rPT2 = -263.501386694721 +/- 4.684826823891420E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.51883894553
|
|
|
|
|
Vee = 297.372079003798
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.880182742704
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5365 -263.58203018
|
|
|
|
|
-0.5767 -263.59213951
|
|
|
|
|
-0.6078 -263.59879209
|
|
|
|
|
-0.6322 -263.60302340
|
|
|
|
|
-0.6526 -263.60458782
|
|
|
|
|
-0.6678 -263.60665873
|
|
|
|
|
-0.6813 -263.61091098
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 992
|
|
|
|
|
* Number of unique beta determinants 988
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.921059 GB ] [ VIRT MEM : 8.141518 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.198332 s ] [ CPU TIME: 2317.780207 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 5120
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.9845260530710220E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.0150790914 0.046485 0.266E-01
|
|
|
|
|
2 -263.0820184654 0.047868 0.188E-02
|
|
|
|
|
3 -263.0829600659 0.045989 0.847E-04
|
|
|
|
|
4 -263.0830686952 0.046327 0.218E-05
|
|
|
|
|
5 -263.0830725211 0.046292 0.141E-06
|
|
|
|
|
6 -263.0830727571 0.046276 0.642E-08
|
|
|
|
|
7 -263.0830727688 0.046277 0.218E-09
|
|
|
|
|
8 -263.0830727692 0.046277 0.716E-11
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.928043 GB ] [ VIRT MEM : 8.147274 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.269689 s ] [ CPU TIME: 2322.833912 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.926666 GB ] [ VIRT MEM : 8.144974 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.270289 s ] [ CPU TIME: 2322.876840 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.0830727692143
|
|
|
|
|
* S^2 of state 1 0.4627740659552678E-01
|
|
|
|
|
* Saved determinants 5120
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.925976 GB ] [ VIRT MEM : 8.143818 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.460093 s ] [ CPU TIME: 2331.866879 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.925976 GB ] [ VIRT MEM : 8.143818 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.460510 s ] [ CPU TIME: 2331.896994 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 99
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -263.0830727692143
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.925743 GB ] [ VIRT MEM : 8.143414 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.468091 s ] [ CPU TIME: 2332.433031 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.925743 GB ] [ VIRT MEM : 8.143414 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.468481 s ] [ CPU TIME: 2332.461222 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 99
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 5120
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6129368543624878E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5721543233 0.201E-02 1.8494435494 0.1393164796 7.6390
|
|
|
|
|
10 -263.5725231364 0.572E-03 1.8516501685 0.1393781845 8.9912
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.970844 GB ] [ VIRT MEM : 8.198280 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49.581129 s ] [ CPU TIME: 3046.967416 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.970844 GB ] [ VIRT MEM : 8.198280 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49.581528 s ] [ CPU TIME: 3046.996539 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 99
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.4622747828428369
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5120
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.08307277
|
|
|
|
|
# PT2 -0.48962001 0.00049543
|
|
|
|
|
# rPT2 -0.42971506 0.00043481
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57269278 0.00049543
|
|
|
|
|
# E+rPT2 -263.51278783 0.00043481
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5120
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.627740659552678E-002
|
|
|
|
|
E = -263.083072769214
|
|
|
|
|
Variance = 1.85255178745904
|
|
|
|
|
PT norm = 0.373371429375294
|
|
|
|
|
PT2 = -0.489620010494792
|
|
|
|
|
rPT2 = -0.429715056898932
|
|
|
|
|
E+PT2 = -263.572692779709 +/- 4.954268774919553E-004
|
|
|
|
|
E+rPT2 = -263.512787826113 +/- 4.348114543675914E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.56386246551
|
|
|
|
|
Vee = 297.296241869378
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.933007605466
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.4863 -263.59929382
|
|
|
|
|
-0.5365 -263.59198458
|
|
|
|
|
-0.5767 -263.59409052
|
|
|
|
|
-0.6078 -263.59730075
|
|
|
|
|
-0.6322 -263.59998753
|
|
|
|
|
-0.6526 -263.60132472
|
|
|
|
|
-0.6678 -263.60295007
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 1784
|
|
|
|
|
* Number of unique beta determinants 1783
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.971451 GB ] [ VIRT MEM : 8.198280 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49.648208 s ] [ CPU TIME: 3051.667474 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 10240
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.1897511258721352E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.0830824596 0.046270 0.259E-01
|
|
|
|
|
2 -263.1549746528 0.043680 0.183E-02
|
|
|
|
|
3 -263.1560418531 0.041716 0.852E-04
|
|
|
|
|
4 -263.1561645198 0.041866 0.243E-05
|
|
|
|
|
5 -263.1561688210 0.041859 0.161E-06
|
|
|
|
|
6 -263.1561690996 0.041848 0.889E-08
|
|
|
|
|
7 -263.1561691163 0.041848 0.339E-09
|
|
|
|
|
8 -263.1561691170 0.041849 0.112E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.982433 GB ] [ VIRT MEM : 8.205563 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49.819861 s ] [ CPU TIME: 3063.896289 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.979710 GB ] [ VIRT MEM : 8.200974 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49.820748 s ] [ CPU TIME: 3063.960467 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.1561691170037
|
|
|
|
|
* S^2 of state 1 0.4184880773272272E-01
|
|
|
|
|
* Saved determinants 10240
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.981815 GB ] [ VIRT MEM : 8.200974 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.859425 s ] [ CPU TIME: 3097.613493 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.981815 GB ] [ VIRT MEM : 8.200974 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.859839 s ] [ CPU TIME: 3097.643403 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
* PT2 Energy denominator -263.1561691170037
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.980843 GB ] [ VIRT MEM : 8.197067 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.869384 s ] [ CPU TIME: 3098.318960 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.980843 GB ] [ VIRT MEM : 8.197067 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.869791 s ] [ CPU TIME: 3098.348333 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
* Number of tasks 10660
|
|
|
|
|
* Number of fragmented tasks 420
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1167822659015656
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5606667430 0.101E-02 1.6460846324 0.1067828628 7.4795
|
|
|
|
|
8 -263.5625454162 0.602E-03 1.6525050736 0.1072978277 9.2531
|
|
|
|
|
10 -263.5629525571 0.598E-03 1.6539237607 0.1074046683 10.2823
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.100136 GB ] [ VIRT MEM : 8.302238 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.203347 s ] [ CPU TIME: 3903.389875 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.100136 GB ] [ VIRT MEM : 8.302238 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.203761 s ] [ CPU TIME: 3903.419808 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.5464198212013075
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10240
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.15616912
|
|
|
|
|
# PT2 -0.40678344 0.00059781
|
|
|
|
|
# rPT2 -0.36733044 0.00053983
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.56295256 0.00059781
|
|
|
|
|
# E+rPT2 -263.52349955 0.00053983
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10240
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.184880773272272E-002
|
|
|
|
|
E = -263.156169117004
|
|
|
|
|
Variance = 1.65392376073274
|
|
|
|
|
PT norm = 0.327726514497732
|
|
|
|
|
PT2 = -0.406783440133965
|
|
|
|
|
rPT2 = -0.367330436448902
|
|
|
|
|
E+PT2 = -263.562952557138 +/- 5.978140835338001E-004
|
|
|
|
|
E+rPT2 = -263.523499553453 +/- 5.398334508097282E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.60810098297
|
|
|
|
|
Vee = 297.216891804207
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 262.983499840311
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.4297 -263.58657189
|
|
|
|
|
-0.4863 -263.59193799
|
|
|
|
|
-0.5365 -263.59051860
|
|
|
|
|
-0.5767 -263.59202291
|
|
|
|
|
-0.6078 -263.59426859
|
|
|
|
|
-0.6322 -263.59631420
|
|
|
|
|
-0.6526 -263.59754395
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 3188
|
|
|
|
|
* Number of unique beta determinants 3192
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.101734 GB ] [ VIRT MEM : 8.302238 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.311737 s ] [ CPU TIME: 3911.012139 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 20480
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.3671488538384438E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.1561871843 0.041837 0.239E-01
|
|
|
|
|
2 -263.2292206142 0.033672 0.150E-02
|
|
|
|
|
3 -263.2302793655 0.032214 0.944E-04
|
|
|
|
|
4 -263.2304188018 0.032314 0.239E-05
|
|
|
|
|
5 -263.2304235438 0.032292 0.165E-06
|
|
|
|
|
6 -263.2304238310 0.032283 0.931E-08
|
|
|
|
|
7 -263.2304238487 0.032284 0.359E-09
|
|
|
|
|
8 -263.2304238495 0.032284 0.139E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.119736 GB ] [ VIRT MEM : 8.326031 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.711080 s ] [ CPU TIME: 3939.619429 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.111622 GB ] [ VIRT MEM : 8.312160 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.712627 s ] [ CPU TIME: 3939.731678 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.2304238494922
|
|
|
|
|
* S^2 of state 1 0.3228425879223212E-01
|
|
|
|
|
* Saved determinants 20480
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.115814 GB ] [ VIRT MEM : 8.312160 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.651548 s ] [ CPU TIME: 3972.529953 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.115814 GB ] [ VIRT MEM : 8.312160 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.651988 s ] [ CPU TIME: 3972.561528 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
* PT2 Energy denominator -263.2304238494922
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.106876 GB ] [ VIRT MEM : 8.302879 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.665409 s ] [ CPU TIME: 3973.511466 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.106876 GB ] [ VIRT MEM : 8.302879 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.665839 s ] [ CPU TIME: 3973.542237 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
* Number of tasks 21578
|
|
|
|
|
* Number of fragmented tasks 549
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.2277225911617279
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5594828414 0.164E-02 1.4455906539 0.0801248075 9.8133
|
|
|
|
|
7 -263.5605266307 0.709E-03 1.4504276198 0.0803346120 11.9854
|
|
|
|
|
9 -263.5602792801 0.532E-03 1.4511230481 0.0802040366 13.2791
|
|
|
|
|
11 -263.5604643972 0.485E-03 1.4521415019 0.0802350019 14.3303
|
|
|
|
|
12 -263.5605730661 0.456E-03 1.4523806768 0.0802653218 15.6893
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.328957 GB ] [ VIRT MEM : 8.499908 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 80.863174 s ] [ CPU TIME: 5127.068319 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.328957 GB ] [ VIRT MEM : 8.499908 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 80.863614 s ] [ CPU TIME: 5127.099951 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.6284320968059134
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20480
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.23042385
|
|
|
|
|
# PT2 -0.33006074 0.00037619
|
|
|
|
|
# rPT2 -0.30554699 0.00034825
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.56048459 0.00037619
|
|
|
|
|
# E+rPT2 -263.53597084 0.00034825
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20480
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.228425879223212E-002
|
|
|
|
|
E = -263.230423849492
|
|
|
|
|
Variance = 1.45236210163502
|
|
|
|
|
PT norm = 0.283247364673271
|
|
|
|
|
PT2 = -0.330060741912543
|
|
|
|
|
rPT2 = -0.305546991099293
|
|
|
|
|
E+PT2 = -263.560484591405 +/- 3.761881300580557E-004
|
|
|
|
|
E+rPT2 = -263.535970840592 +/- 3.482484786299277E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.56941692115
|
|
|
|
|
Vee = 297.086578462047
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.000874388164
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.3673 -263.59764698
|
|
|
|
|
-0.4297 -263.59269761
|
|
|
|
|
-0.4863 -263.59357024
|
|
|
|
|
-0.5365 -263.59235718
|
|
|
|
|
-0.5767 -263.59295128
|
|
|
|
|
-0.6078 -263.59425910
|
|
|
|
|
-0.6322 -263.59560200
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 5757
|
|
|
|
|
* Number of unique beta determinants 5761
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.331127 GB ] [ VIRT MEM : 8.499908 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 81.053518 s ] [ CPU TIME: 5140.592255 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 40960
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.7146475464105606E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.2304284405 0.032288 0.202E-01
|
|
|
|
|
2 -263.2988605835 0.023494 0.111E-02
|
|
|
|
|
3 -263.2998686556 0.022639 0.105E-03
|
|
|
|
|
4 -263.3000180050 0.022747 0.242E-05
|
|
|
|
|
5 -263.3000233579 0.022742 0.177E-06
|
|
|
|
|
6 -263.3000236851 0.022737 0.105E-07
|
|
|
|
|
7 -263.3000237070 0.022737 0.476E-09
|
|
|
|
|
8 -263.3000237081 0.022737 0.189E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.368195 GB ] [ VIRT MEM : 8.551189 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 82.146856 s ] [ CPU TIME: 5219.116236 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.351906 GB ] [ VIRT MEM : 8.523350 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 82.149491 s ] [ CPU TIME: 5219.305820 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.3000237080810
|
|
|
|
|
* S^2 of state 1 0.2273683243708677E-01
|
|
|
|
|
* Saved determinants 40960
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 82.985263 s ] [ CPU TIME: 5256.168506 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 82.985767 s ] [ CPU TIME: 5256.205237 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
* PT2 Energy denominator -263.3000237080810
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.337242 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.000032 s ] [ CPU TIME: 5257.229042 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.337242 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.000509 s ] [ CPU TIME: 5257.263638 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
* Number of tasks 54196
|
|
|
|
|
* Number of fragmented tasks 11115
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.4496032416820526
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5646614867 0.203E-02 1.2598147313 0.0592000836 12.1654
|
|
|
|
|
6 -263.5650396551 0.134E-02 1.2634957291 0.0592213725 13.5296
|
|
|
|
|
7 -263.5643377158 0.134E-02 1.2594493193 0.0590923510 15.1123
|
|
|
|
|
8 -263.5641590099 0.112E-02 1.2592180924 0.0590282481 16.4832
|
|
|
|
|
9 -263.5641729410 0.101E-02 1.2604825383 0.0589814114 18.1007
|
|
|
|
|
11 -263.5640565768 0.825E-03 1.2596271085 0.0589576055 19.4656
|
|
|
|
|
12 -263.5644643682 0.759E-03 1.2613270972 0.0590633726 21.4607
|
|
|
|
|
14 -263.5642466267 0.723E-03 1.2600314026 0.0590332172 23.3512
|
|
|
|
|
15 -263.5639992169 0.717E-03 1.2581509578 0.0590040055 27.9802
|
|
|
|
|
20 -263.5642048465 0.681E-03 1.2596485560 0.0590290468 30.5742
|
|
|
|
|
23 -263.5643725397 0.653E-03 1.2602404519 0.0590717654 32.5517
|
|
|
|
|
25 -263.5644512687 0.620E-03 1.2605375957 0.0590901885 33.9263
|
|
|
|
|
27 -263.5641073233 0.552E-03 1.2586693407 0.0590218445 36.5128
|
|
|
|
|
28 -263.5640871647 0.532E-03 1.2587123110 0.0590126751 37.6302
|
|
|
|
|
29 -263.5642371518 0.535E-03 1.2593813124 0.0590441538 39.3083
|
|
|
|
|
31 -263.5641572984 0.527E-03 1.2589634129 0.0590291631 41.3223
|
|
|
|
|
32 -263.5641728686 0.510E-03 1.2590730675 0.0590305120 43.1872
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.573032 GB ] [ VIRT MEM : 8.687645 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 127.869148 s ] [ CPU TIME: 8455.872621 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.573032 GB ] [ VIRT MEM : 8.687645 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 127.869625 s ] [ CPU TIME: 8455.907041 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.7016048712286309
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 40960
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.30002371
|
|
|
|
|
# PT2 -0.26410459 0.00049612
|
|
|
|
|
# rPT2 -0.24938570 0.00046847
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.56412830 0.00049612
|
|
|
|
|
# E+rPT2 -263.54940941 0.00046847
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40960
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.273683243708677E-002
|
|
|
|
|
E = -263.300023708081
|
|
|
|
|
Variance = 1.25889556453502
|
|
|
|
|
PT norm = 0.242941502191139
|
|
|
|
|
PT2 = -0.264104589284481
|
|
|
|
|
rPT2 = -0.249385702125598
|
|
|
|
|
E+PT2 = -263.564128297365 +/- 4.961191433728822E-004
|
|
|
|
|
E+rPT2 = -263.549409410207 +/- 4.684697878336594E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.57503089577
|
|
|
|
|
Vee = 296.995085712437
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.028381253803
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.3055 -263.60908374
|
|
|
|
|
-0.3673 -263.60373575
|
|
|
|
|
-0.4297 -263.59889841
|
|
|
|
|
-0.4863 -263.59785025
|
|
|
|
|
-0.5365 -263.59624097
|
|
|
|
|
-0.5767 -263.59606411
|
|
|
|
|
-0.6078 -263.59660732
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 10666
|
|
|
|
|
* Number of unique beta determinants 10667
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.578781 GB ] [ VIRT MEM : 8.687645 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 128.379225 s ] [ CPU TIME: 8492.400788 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 81920
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.1402791291475296
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.3000273865 0.022738 0.154E-01
|
|
|
|
|
2 -263.3572530185 0.013577 0.638E-03
|
|
|
|
|
3 -263.3581399047 0.013135 0.112E-03
|
|
|
|
|
4 -263.3582666557 0.013232 0.290E-05
|
|
|
|
|
5 -263.3582733236 0.013230 0.199E-06
|
|
|
|
|
6 -263.3582737287 0.013227 0.101E-07
|
|
|
|
|
7 -263.3582737530 0.013227 0.428E-09
|
|
|
|
|
8 -263.3582737542 0.013227 0.169E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.648384 GB ] [ VIRT MEM : 8.790195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 131.995557 s ] [ CPU TIME: 8752.126083 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.615410 GB ] [ VIRT MEM : 8.734524 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 132.000331 s ] [ CPU TIME: 8752.469426 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.3582737541547
|
|
|
|
|
* S^2 of state 1 0.1322700939390896E-01
|
|
|
|
|
* Saved determinants 81920
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.582611 GB ] [ VIRT MEM : 8.697411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.524753 s ] [ CPU TIME: 8812.350230 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.582611 GB ] [ VIRT MEM : 8.697411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.525330 s ] [ CPU TIME: 8812.391937 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
* PT2 Energy denominator -263.3582737541547
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.592426 GB ] [ VIRT MEM : 8.707199 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.554160 s ] [ CPU TIME: 8814.462088 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.592426 GB ] [ VIRT MEM : 8.707199 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.554725 s ] [ CPU TIME: 8814.503139 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
* Number of tasks 120002
|
|
|
|
|
* Number of fragmented tasks 16443
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.8933645427227020
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5665158139 0.172E-02 1.0732375512 0.0428480593 15.7004
|
|
|
|
|
4 -263.5681741540 0.218E-02 1.0823587170 0.0431858038 18.3660
|
|
|
|
|
6 -263.5687055589 0.148E-02 1.0863262294 0.0432754047 21.7888
|
|
|
|
|
7 -263.5684630325 0.127E-02 1.0863723272 0.0431832904 24.2903
|
|
|
|
|
8 -263.5684071378 0.103E-02 1.0855627085 0.0431918996 26.7475
|
|
|
|
|
9 -263.5679323482 0.103E-02 1.0827045370 0.0431084304 28.8905
|
|
|
|
|
10 -263.5678424980 0.912E-03 1.0823733692 0.0430862459 31.0750
|
|
|
|
|
12 -263.5680179278 0.764E-03 1.0835192318 0.0431194475 35.9296
|
|
|
|
|
14 -263.5678337956 0.788E-03 1.0802240312 0.0431649178 38.7475
|
|
|
|
|
15 -263.5682845946 0.865E-03 1.0828686626 0.0432462966 40.0408
|
|
|
|
|
17 -263.5678287587 0.823E-03 1.0797261575 0.0431784456 41.5684
|
|
|
|
|
18 -263.5679051183 0.779E-03 1.0802770543 0.0431910080 43.0870
|
|
|
|
|
19 -263.5676695557 0.747E-03 1.0798183314 0.0431132126 45.2354
|
|
|
|
|
20 -263.5674821769 0.733E-03 1.0788348534 0.0430743193 52.2824
|
|
|
|
|
24 -263.5672572841 0.628E-03 1.0783731987 0.0430103469 53.4155
|
|
|
|
|
25 -263.5673183485 0.549E-03 1.0786307495 0.0430227549 55.0564
|
|
|
|
|
27 -263.5675633192 0.558E-03 1.0796466022 0.0430819153 58.1799
|
|
|
|
|
28 -263.5675495684 0.538E-03 1.0791372692 0.0430938896 63.0406
|
|
|
|
|
31 -263.5677135732 0.534E-03 1.0794642493 0.0431455737 64.7863
|
|
|
|
|
32 -263.5677834878 0.522E-03 1.0800511580 0.0431502277 67.7171
|
|
|
|
|
33 -263.5677944220 0.534E-03 1.0800059380 0.0431581633 72.0296
|
|
|
|
|
36 -263.5678466946 0.499E-03 1.0801587149 0.0431723208 74.0224
|
|
|
|
|
38 -263.5679441320 0.449E-03 1.0804753340 0.0431987246 76.6290
|
|
|
|
|
40 -263.5680651285 0.442E-03 1.0813370008 0.0432154639 77.6492
|
|
|
|
|
41 -263.5680350932 0.432E-03 1.0811913524 0.0432088330 79.3612
|
|
|
|
|
42 -263.5679802296 0.409E-03 1.0806063936 0.0432068537 81.0773
|
|
|
|
|
43 -263.5679518455 0.400E-03 1.0805292552 0.0432000321 84.1281
|
|
|
|
|
44 -263.5679843836 0.392E-03 1.0807354380 0.0432045600 85.2135
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.355053 GB ] [ VIRT MEM : 9.369762 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 221.668354 s ] [ CPU TIME: 15102.541826 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.355053 GB ] [ VIRT MEM : 9.369762 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 221.668939 s ] [ CPU TIME: 15102.583710 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.7622653697396041
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 81920
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.35827375
|
|
|
|
|
# PT2 -0.20973126 0.00038327
|
|
|
|
|
# rPT2 -0.20104380 0.00036739
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.56800501 0.00038327
|
|
|
|
|
# E+rPT2 -263.55931755 0.00036739
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 81920
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.322700939390896E-002
|
|
|
|
|
E = -263.358273754155
|
|
|
|
|
Variance = 1.08079605241010
|
|
|
|
|
PT norm = 0.207874464687417
|
|
|
|
|
PT2 = -0.209731260745576
|
|
|
|
|
rPT2 = -0.201043797758992
|
|
|
|
|
E+PT2 = -263.568005014900 +/- 3.832697596680813E-004
|
|
|
|
|
E+rPT2 = -263.559317551914 +/- 3.673940059098830E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.55996965993
|
|
|
|
|
Vee = 296.900536009816
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.049619674516
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.2494 -263.60052343
|
|
|
|
|
-0.3055 -263.60463640
|
|
|
|
|
-0.3673 -263.60320368
|
|
|
|
|
-0.4297 -263.60031133
|
|
|
|
|
-0.4863 -263.59931669
|
|
|
|
|
-0.5365 -263.59796664
|
|
|
|
|
-0.5767 -263.59762650
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 21057
|
|
|
|
|
* Number of unique alpha determinants 21087
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.350704 GB ] [ VIRT MEM : 9.360088 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 223.448193 s ] [ CPU TIME: 15230.076811 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 163840
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.2797040045261383
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.3582746372 0.013227 0.973E-02
|
|
|
|
|
2 -263.3975213447 0.006475 0.333E-03
|
|
|
|
|
3 -263.3982701196 0.006270 0.656E-04
|
|
|
|
|
4 -263.3983392345 0.006306 0.416E-05
|
|
|
|
|
5 -263.3983469778 0.006311 0.520E-06
|
|
|
|
|
6 -263.3983478406 0.006310 0.351E-07
|
|
|
|
|
7 -263.3983479264 0.006311 0.235E-08
|
|
|
|
|
8 -263.3983479327 0.006311 0.155E-09
|
|
|
|
|
9 -263.3983479331 0.006311 0.884E-11
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.543091 GB ] [ VIRT MEM : 9.571663 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 238.853022 s ] [ CPU TIME: 16326.380104 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.469860 GB ] [ VIRT MEM : 9.460815 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 238.863103 s ] [ CPU TIME: 16327.104497 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.3983479331121
|
|
|
|
|
* S^2 of state 1 0.6310892379878376E-02
|
|
|
|
|
* Saved determinants 163840
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 9.387081 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 241.246266 s ] [ CPU TIME: 16394.244403 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 9.387081 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 241.247008 s ] [ CPU TIME: 16394.299108 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 163840
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
|
|
|
|
* PT2 Energy denominator -263.3983479331121
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.411049 GB ] [ VIRT MEM : 9.401623 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 241.302463 s ] [ CPU TIME: 16398.280366 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.411049 GB ] [ VIRT MEM : 9.401623 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 241.303213 s ] [ CPU TIME: 16398.334939 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 163840
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
|
|
|
|
* Number of tasks 240898
|
|
|
|
|
* Number of fragmented tasks 21474
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 1.780887144804001
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5711427449 0.250E-02 0.9423248691 0.0335277707 32.9332
|
|
|
|
|
4 -263.5730478326 0.326E-02 0.9510087726 0.0339633789 36.6614
|
|
|
|
|
5 -263.5732113746 0.247E-02 0.9542878601 0.0338987283 37.7007
|
|
|
|
|
6 -263.5724627058 0.212E-02 0.9492925690 0.0338041882 41.1982
|
|
|
|
|
7 -263.5723724840 0.178E-02 0.9473729780 0.0338436068 44.2984
|
|
|
|
|
8 -263.5717056712 0.161E-02 0.9459728426 0.0336274430 48.3155
|
|
|
|
|
9 -263.5718991831 0.143E-02 0.9475823649 0.0336526853 53.2982
|
|
|
|
|
11 -263.5718910074 0.118E-02 0.9473704170 0.0336593319 55.3131
|
|
|
|
|
12 -263.5719013196 0.107E-02 0.9485072626 0.0336187884 60.7352
|
|
|
|
|
14 -263.5719999787 0.915E-03 0.9478807374 0.0336720172 67.3239
|
|
|
|
|
15 -263.5721983727 0.874E-03 0.9509117002 0.0336505367 72.1154
|
|
|
|
|
17 -263.5723559025 0.779E-03 0.9521934302 0.0336682366 73.4822
|
|
|
|
|
18 -263.5723472335 0.773E-03 0.9518714966 0.0336765175 77.1936
|
|
|
|
|
19 -263.5721490623 0.758E-03 0.9512736923 0.0336196122 83.0473
|
|
|
|
|
20 -263.5722480495 0.725E-03 0.9516564621 0.0336397532 85.5390
|
|
|
|
|
22 -263.5720437227 0.673E-03 0.9503596776 0.0336067811 86.9492
|
|
|
|
|
23 -263.5718036368 0.687E-03 0.9492502274 0.0335520620 89.1042
|
|
|
|
|
24 -263.5719460142 0.661E-03 0.9497795118 0.0335908891 91.5982
|
|
|
|
|
25 -263.5719640215 0.634E-03 0.9498373014 0.0335951479 100.3588
|
|
|
|
|
27 -263.5721582356 0.606E-03 0.9507410201 0.0336355721 105.9899
|
|
|
|
|
29 -263.5722270117 0.571E-03 0.9517720850 0.0336294628 107.1492
|
|
|
|
|
30 -263.5723773166 0.572E-03 0.9524186405 0.0336623626 118.3594
|
|
|
|
|
33 -263.5723210257 0.530E-03 0.9524489112 0.0336409592 121.2554
|
|
|
|
|
34 -263.5722399895 0.521E-03 0.9520211443 0.0336236657 123.9652
|
|
|
|
|
36 -263.5721667696 0.488E-03 0.9517133795 0.0336050528 125.2762
|
|
|
|
|
37 -263.5721917626 0.475E-03 0.9519152669 0.0336081730 128.5243
|
|
|
|
|
38 -263.5721995071 0.462E-03 0.9519016028 0.0336110759 129.9039
|
|
|
|
|
39 -263.5722444076 0.453E-03 0.9521044099 0.0336191923 130.9682
|
|
|
|
|
40 -263.5722641670 0.442E-03 0.9522792279 0.0336208233 135.1478
|
|
|
|
|
41 -263.5722597747 0.421E-03 0.9522513904 0.0336195600 142.2459
|
|
|
|
|
42 -263.5722924125 0.412E-03 0.9521167689 0.0336346493 144.1200
|
|
|
|
|
43 -263.5723017550 0.403E-03 0.9520192464 0.0336424339 146.8517
|
|
|
|
|
44 -263.5723066285 0.393E-03 0.9520285631 0.0336441354 148.5772
|
|
|
|
|
47 -263.5725843282 0.369E-03 0.9538567845 0.0336849963 151.6412
|
|
|
|
|
48 -263.5725964200 0.361E-03 0.9537917510 0.0336920098 155.9183
|
|
|
|
|
49 -263.5726527623 0.358E-03 0.9543692646 0.0336944246 157.1152
|
|
|
|
|
50 -263.5725963707 0.358E-03 0.9541389257 0.0336814297 163.5065
|
|
|
|
|
52 -263.5724804695 0.354E-03 0.9536262713 0.0336559879 166.5513
|
|
|
|
|
55 -263.5724712417 0.336E-03 0.9532461909 0.0336643217 169.3634
|
|
|
|
|
58 -263.5725797502 0.311E-03 0.9539769952 0.0336811212 173.9239
|
|
|
|
|
60 -263.5726345751 0.304E-03 0.9544353695 0.0336866461 180.2004
|
|
|
|
|
62 -263.5726532558 0.295E-03 0.9546706989 0.0336851719 184.6737
|
|
|
|
|
63 -263.5725723557 0.303E-03 0.9542725099 0.0336668241 185.9856
|
|
|
|
|
65 -263.5725624065 0.294E-03 0.9540316094 0.0336705609 188.4686
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.299244 GB ] [ VIRT MEM : 9.955460 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 430.498825 s ] [ CPU TIME: 29909.691180 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.299244 GB ] [ VIRT MEM : 9.955460 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 430.499626 s ] [ CPU TIME: 29909.749268 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 163840
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8024635508966905
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 163840
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.39834793
|
|
|
|
|
# PT2 -0.17422130 0.00028953
|
|
|
|
|
# rPT2 -0.16854628 0.00028010
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57256923 0.00028953
|
|
|
|
|
# E+rPT2 -263.56689421 0.00028010
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 163840
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 6.310892379878376E-003
|
|
|
|
|
E = -263.398347933112
|
|
|
|
|
Variance = 0.954119919783626
|
|
|
|
|
PT norm = 0.183494957937548
|
|
|
|
|
PT2 = -0.174221299958656
|
|
|
|
|
rPT2 = -0.168546279382685
|
|
|
|
|
E+PT2 = -263.572569233071 +/- 2.895273908738024E-004
|
|
|
|
|
E+rPT2 = -263.566894212495 +/- 2.800964320822782E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.55117312787
|
|
|
|
|
Vee = 296.833329546304
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.067955427011
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.2010 -263.60619007
|
|
|
|
|
-0.2494 -263.60298623
|
|
|
|
|
-0.3055 -263.60461042
|
|
|
|
|
-0.3673 -263.60364068
|
|
|
|
|
-0.4297 -263.60147363
|
|
|
|
|
-0.4863 -263.60053362
|
|
|
|
|
-0.5365 -263.59935101
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 43389
|
|
|
|
|
* Number of unique alpha determinants 43525
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.381481 GB ] [ VIRT MEM : 10.042404 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 436.492116 s ] [ CPU TIME: 30339.832962 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 327680
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 0.5632744953036308
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.3983480768 0.006311 0.494E-02
|
|
|
|
|
2 -263.4190510180 0.003374 0.349E-03
|
|
|
|
|
3 -263.4197458115 0.003354 0.454E-04
|
|
|
|
|
4 -263.4198586478 0.003464 0.102E-04
|
|
|
|
|
5 -263.4198781550 0.003503 0.145E-05
|
|
|
|
|
6 -263.4198804468 0.003512 0.732E-07
|
|
|
|
|
7 -263.4198806341 0.003509 0.963E-08
|
|
|
|
|
8 -263.4198806527 0.003507 0.774E-09
|
|
|
|
|
9 -263.4198806547 0.003506 0.848E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.315979 GB ] [ VIRT MEM : 10.048588 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 488.141327 s ] [ CPU TIME: 33999.824547 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.023075 GB ] [ VIRT MEM : 9.680901 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 488.211604 s ] [ CPU TIME: 34004.872647 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4198806546790
|
|
|
|
|
* S^2 of state 1 0.3506244259511676E-02
|
|
|
|
|
* Saved determinants 327680
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.016808 GB ] [ VIRT MEM : 9.669556 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 492.871035 s ] [ CPU TIME: 34111.263251 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.016808 GB ] [ VIRT MEM : 9.669556 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 492.872206 s ] [ CPU TIME: 34111.347643 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
* PT2 Energy denominator -263.4198806546790
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.055828 GB ] [ VIRT MEM : 9.709602 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 492.992482 s ] [ CPU TIME: 34119.985478 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.055828 GB ] [ VIRT MEM : 9.709602 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 492.993648 s ] [ CPU TIME: 34120.069668 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
* Number of tasks 456208
|
|
|
|
|
* Number of fragmented tasks 24859
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 3.555932348966599
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5750346013 0.424E-02 0.8805822854 0.0288873164 82.0137
|
|
|
|
|
5 -263.5754167226 0.263E-02 0.8848466442 0.0288607370 86.3767
|
|
|
|
|
7 -263.5758122007 0.187E-02 0.8850102020 0.0289939997 95.5431
|
|
|
|
|
9 -263.5763615885 0.138E-02 0.8874106197 0.0291261599 97.4707
|
|
|
|
|
11 -263.5755892695 0.125E-02 0.8824339255 0.0289960878 110.2888
|
|
|
|
|
12 -263.5757375893 0.115E-02 0.8837545290 0.0290009414 118.3177
|
|
|
|
|
14 -263.5757444691 0.982E-03 0.8846693767 0.0289794519 133.9368
|
|
|
|
|
15 -263.5759495424 0.936E-03 0.8850664224 0.0290380865 141.2997
|
|
|
|
|
17 -263.5760837330 0.869E-03 0.8855426663 0.0290754294 146.1397
|
|
|
|
|
18 -263.5760279013 0.820E-03 0.8857137789 0.0290494806 151.8087
|
|
|
|
|
20 -263.5761554813 0.743E-03 0.8860926787 0.0290892174 164.4477
|
|
|
|
|
23 -263.5760130781 0.769E-03 0.8865196891 0.0290253752 169.0249
|
|
|
|
|
24 -263.5762211549 0.766E-03 0.8880126808 0.0290535864 174.5567
|
|
|
|
|
25 -263.5759171413 0.766E-03 0.8866888185 0.0289845573 181.3558
|
|
|
|
|
27 -263.5758140301 0.731E-03 0.8862740930 0.0289595900 195.3427
|
|
|
|
|
29 -263.5761677009 0.749E-03 0.8879278236 0.0290345805 204.0227
|
|
|
|
|
31 -263.5761472404 0.700E-03 0.8879463497 0.0290302661 206.8278
|
|
|
|
|
32 -263.5761369276 0.678E-03 0.8879053830 0.0290295553 214.2168
|
|
|
|
|
33 -263.5763785910 0.629E-03 0.8888952609 0.0290795062 225.5187
|
|
|
|
|
34 -263.5762650050 0.621E-03 0.8879855991 0.0290661232 237.6507
|
|
|
|
|
39 -263.5766206414 0.567E-03 0.8899806104 0.0291301339 250.5909
|
|
|
|
|
41 -263.5764362142 0.531E-03 0.8889490065 0.0290933176 265.0767
|
|
|
|
|
43 -263.5764037635 0.511E-03 0.8889251287 0.0290826394 270.0377
|
|
|
|
|
44 -263.5763453458 0.503E-03 0.8883999340 0.0290762953 272.5457
|
|
|
|
|
45 -263.5763170601 0.492E-03 0.8882750108 0.0290690782 276.8857
|
|
|
|
|
47 -263.5763963349 0.458E-03 0.8886041282 0.0290877868 285.0777
|
|
|
|
|
50 -263.5765242837 0.445E-03 0.8893184655 0.0291128830 293.4877
|
|
|
|
|
51 -263.5765478852 0.437E-03 0.8893388978 0.0291200591 298.9960
|
|
|
|
|
53 -263.5765326078 0.417E-03 0.8891303953 0.0291193834 300.9440
|
|
|
|
|
55 -263.5766077010 0.435E-03 0.8896841993 0.0291310401 312.8412
|
|
|
|
|
58 -263.5766105105 0.435E-03 0.8899654680 0.0291247194 313.8600
|
|
|
|
|
61 -263.5766862819 0.443E-03 0.8903895895 0.0291388576 317.4173
|
|
|
|
|
62 -263.5766902621 0.436E-03 0.8902601426 0.0291431073 328.6427
|
|
|
|
|
65 -263.5765845343 0.429E-03 0.8897049886 0.0291222792 329.6657
|
|
|
|
|
67 -263.5765721800 0.417E-03 0.8894743384 0.0291261968 336.7703
|
|
|
|
|
68 -263.5765547702 0.411E-03 0.8893874536 0.0291226004 342.6206
|
|
|
|
|
70 -263.5765151274 0.402E-03 0.8893278459 0.0291100528 346.5887
|
|
|
|
|
72 -263.5764938458 0.393E-03 0.8893561817 0.0291038286 353.1420
|
|
|
|
|
75 -263.5764176832 0.381E-03 0.8886123611 0.0291001221 365.8031
|
|
|
|
|
78 -263.5763912952 0.370E-03 0.8883083698 0.0290983973 376.1740
|
|
|
|
|
82 -263.5763490605 0.351E-03 0.8879297256 0.0290958640 386.0453
|
|
|
|
|
83 -263.5763357369 0.347E-03 0.8878656634 0.0290934764 389.1777
|
|
|
|
|
84 -263.5763006819 0.344E-03 0.8876678064 0.0290881744 391.0557
|
|
|
|
|
85 -263.5763353671 0.342E-03 0.8878056124 0.0290956266 394.9750
|
|
|
|
|
88 -263.5763767433 0.334E-03 0.8883174297 0.0290963345 401.6749
|
|
|
|
|
89 -263.5764611264 0.326E-03 0.8888836999 0.0291080085 407.7058
|
|
|
|
|
93 -263.5764177105 0.316E-03 0.8886120474 0.0290995095 416.0509
|
|
|
|
|
95 -263.5764883748 0.316E-03 0.8890795778 0.0291116308 418.0713
|
|
|
|
|
96 -263.5764502806 0.317E-03 0.8888817760 0.0291036418 423.6737
|
|
|
|
|
97 -263.5764278907 0.315E-03 0.8889080920 0.0290960855 435.3927
|
|
|
|
|
100 -263.5763281887 0.311E-03 0.8881161879 0.0290833182 438.2527
|
|
|
|
|
101 -263.5763230262 0.308E-03 0.8880553528 0.0290834176 439.6397
|
|
|
|
|
104 -263.5762425666 0.304E-03 0.8876290291 0.0290678277 449.4250
|
|
|
|
|
107 -263.5762514192 0.298E-03 0.8875516222 0.0290738375 451.6669
|
|
|
|
|
109 -263.5763283294 0.302E-03 0.8881293738 0.0290838284 453.1934
|
|
|
|
|
113 -263.5763198084 0.292E-03 0.8880644599 0.0290823896 459.5055
|
|
|
|
|
114 -263.5763195054 0.290E-03 0.8879836930 0.0290841107 470.2159
|
|
|
|
|
115 -263.5763268162 0.287E-03 0.8880034674 0.0290858387 476.0146
|
|
|
|
|
117 -263.5763079331 0.282E-03 0.8880024965 0.0290799003 477.9485
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.465591 GB ] [ VIRT MEM : 9.790417 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 972.194730 s ] [ CPU TIME: 68421.063578 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.465591 GB ] [ VIRT MEM : 9.790417 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 972.195885 s ] [ CPU TIME: 68421.145830 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8229598548878104
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 327680
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.41988065
|
|
|
|
|
# PT2 -0.15634456 0.00027418
|
|
|
|
|
# rPT2 -0.15192805 0.00026644
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57622522 0.00027418
|
|
|
|
|
# E+rPT2 -263.57180870 0.00026644
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 327680
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.506244259511676E-003
|
|
|
|
|
E = -263.419880654679
|
|
|
|
|
Variance = 0.887407533602593
|
|
|
|
|
PT norm = 0.170498677380883
|
|
|
|
|
PT2 = -0.156344563333575
|
|
|
|
|
rPT2 = -0.151928045587608
|
|
|
|
|
E+PT2 = -263.576225218013 +/- 2.741824925747150E-004
|
|
|
|
|
E+rPT2 = -263.571808700267 +/- 2.664372162550893E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.53686727170
|
|
|
|
|
Vee = 296.784509482299
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.080936913275
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1685 -263.61673818
|
|
|
|
|
-0.2010 -263.60971049
|
|
|
|
|
-0.2494 -263.60557857
|
|
|
|
|
-0.3055 -263.60588178
|
|
|
|
|
-0.3673 -263.60477759
|
|
|
|
|
-0.4297 -263.60282003
|
|
|
|
|
-0.4863 -263.60185221
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 87087
|
|
|
|
|
* Number of unique alpha determinants 87364
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.592854 GB ] [ VIRT MEM : 9.902271 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 989.916004 s ] [ CPU TIME: 69690.401542 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 655360
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 1.127352017909288
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4198807224 0.003506 0.201E-02
|
|
|
|
|
2 -263.4284937519 0.003104 0.283E-03
|
|
|
|
|
3 -263.4289402542 0.003191 0.595E-04
|
|
|
|
|
4 -263.4290843511 0.003325 0.234E-04
|
|
|
|
|
5 -263.4291300144 0.003377 0.185E-05
|
|
|
|
|
6 -263.4291348052 0.003386 0.190E-06
|
|
|
|
|
7 -263.4291353566 0.003375 0.267E-07
|
|
|
|
|
8 -263.4291354157 0.003370 0.391E-08
|
|
|
|
|
9 -263.4291354245 0.003367 0.450E-09
|
|
|
|
|
10 -263.4291354258 0.003367 0.769E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.192101 GB ] [ VIRT MEM : 10.621017 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1159.309528 s ] [ CPU TIME: 81684.563498 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.576897 GB ] [ VIRT MEM : 9.887119 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1159.387332 s ] [ CPU TIME: 81690.100179 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4291354257617
|
|
|
|
|
* S^2 of state 1 0.3366548830415016E-02
|
|
|
|
|
* Saved determinants 655360
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.568447 GB ] [ VIRT MEM : 9.876446 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1168.366736 s ] [ CPU TIME: 81853.044147 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655356
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.568447 GB ] [ VIRT MEM : 9.876446 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1168.368667 s ] [ CPU TIME: 81853.183138 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655356
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
* PT2 Energy denominator -263.4291354257617
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.646496 GB ] [ VIRT MEM : 9.955067 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1168.681749 s ] [ CPU TIME: 81875.585590 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655356
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.646496 GB ] [ VIRT MEM : 9.955067 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1168.683682 s ] [ CPU TIME: 81875.724803 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655356
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
* Number of tasks 905935
|
|
|
|
|
* Number of fragmented tasks 26865
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 7.106059425026178
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5768650867 0.383E-02 0.8487326016 0.0271436154 118.1020
|
|
|
|
|
4 -263.5766362248 0.273E-02 0.8484918099 0.0270658615 129.4440
|
|
|
|
|
5 -263.5766186666 0.206E-02 0.8460247210 0.0271299619 145.8991
|
|
|
|
|
6 -263.5767986873 0.167E-02 0.8471661532 0.0271457638 161.2344
|
|
|
|
|
7 -263.5769961451 0.142E-02 0.8505540421 0.0270893616 171.8921
|
|
|
|
|
8 -263.5765887504 0.128E-02 0.8477045409 0.0270268556 184.6000
|
|
|
|
|
9 -263.5763549214 0.115E-02 0.8449444850 0.0270261788 202.4490
|
|
|
|
|
11 -263.5765896284 0.945E-03 0.8456636975 0.0270964895 226.9981
|
|
|
|
|
13 -263.5767976486 0.775E-03 0.8460806408 0.0271504660 235.8390
|
|
|
|
|
14 -263.5772743126 0.866E-03 0.8495766388 0.0272121629 260.4353
|
|
|
|
|
17 -263.5765338655 0.834E-03 0.8444240464 0.0271064159 267.9681
|
|
|
|
|
19 -263.5767560095 0.792E-03 0.8461885186 0.0271253751 275.9300
|
|
|
|
|
20 -263.5767364083 0.751E-03 0.8456159386 0.0271352116 312.4873
|
|
|
|
|
22 -263.5768364406 0.684E-03 0.8463910746 0.0271517610 324.8780
|
|
|
|
|
24 -263.5769704827 0.635E-03 0.8488401183 0.0271225101 327.3750
|
|
|
|
|
25 -263.5768255012 0.620E-03 0.8481822006 0.0270912720 344.9580
|
|
|
|
|
27 -263.5767668237 0.580E-03 0.8477989722 0.0270808480 355.2011
|
|
|
|
|
28 -263.5767050679 0.562E-03 0.8474337319 0.0270715867 369.4230
|
|
|
|
|
29 -263.5768008227 0.550E-03 0.8483299145 0.0270807699 377.2793
|
|
|
|
|
30 -263.5770441054 0.585E-03 0.8494950809 0.0271306152 395.0571
|
|
|
|
|
32 -263.5772321527 0.582E-03 0.8513815392 0.0271436475 410.6047
|
|
|
|
|
34 -263.5772386071 0.574E-03 0.8513292189 0.0271426548 422.8980
|
|
|
|
|
36 -263.5774401062 0.575E-03 0.8524747481 0.0271767518 434.1157
|
|
|
|
|
38 -263.5776462820 0.568E-03 0.8532402388 0.0272263146 467.1441
|
|
|
|
|
39 -263.5775882730 0.556E-03 0.8529709756 0.0272125755 468.6501
|
|
|
|
|
41 -263.5775552548 0.551E-03 0.8529858904 0.0272011020 480.1321
|
|
|
|
|
43 -263.5776406594 0.532E-03 0.8535817225 0.0272129086 499.3567
|
|
|
|
|
45 -263.5775407782 0.502E-03 0.8534139660 0.0271828796 508.7091
|
|
|
|
|
47 -263.5775028587 0.482E-03 0.8533008995 0.0271737625 527.0365
|
|
|
|
|
48 -263.5773542021 0.468E-03 0.8526578642 0.0271404057 534.3920
|
|
|
|
|
50 -263.5773217744 0.450E-03 0.8523958830 0.0271379765 538.1250
|
|
|
|
|
51 -263.5773821588 0.445E-03 0.8526574492 0.0271505833 550.2041
|
|
|
|
|
53 -263.5772105937 0.424E-03 0.8521315625 0.0271028352 556.2930
|
|
|
|
|
54 -263.5772475572 0.418E-03 0.8522874362 0.0271105987 579.3223
|
|
|
|
|
59 -263.5773601222 0.405E-03 0.8536294377 0.0271125131 581.4154
|
|
|
|
|
60 -263.5773815956 0.399E-03 0.8537475103 0.0271174211 595.1460
|
|
|
|
|
61 -263.5773527253 0.394E-03 0.8534882119 0.0271148286 602.5490
|
|
|
|
|
62 -263.5773855502 0.389E-03 0.8537284864 0.0271200472 607.5871
|
|
|
|
|
64 -263.5774102180 0.377E-03 0.8539938370 0.0271206553 630.3585
|
|
|
|
|
68 -263.5773548070 0.354E-03 0.8534919433 0.0271160745 636.6970
|
|
|
|
|
71 -263.5772503299 0.347E-03 0.8528927807 0.0270969028 664.3591
|
|
|
|
|
75 -263.5772536408 0.332E-03 0.8527244840 0.0271030089 682.6670
|
|
|
|
|
77 -263.5772945239 0.342E-03 0.8531624684 0.0271060490 692.2360
|
|
|
|
|
80 -263.5773577873 0.341E-03 0.8534529144 0.0271210746 710.0382
|
|
|
|
|
82 -263.5773880900 0.334E-03 0.8535744817 0.0271285735 711.8320
|
|
|
|
|
84 -263.5774877226 0.333E-03 0.8541936996 0.0271465741 744.6690
|
|
|
|
|
86 -263.5774913203 0.330E-03 0.8541482155 0.0271498059 749.3684
|
|
|
|
|
87 -263.5774915639 0.326E-03 0.8541452831 0.0271500887 755.7670
|
|
|
|
|
93 -263.5774841856 0.330E-03 0.8540321170 0.0271529906 774.2394
|
|
|
|
|
94 -263.5774399934 0.329E-03 0.8537187403 0.0271465269 781.5413
|
|
|
|
|
97 -263.5775653181 0.332E-03 0.8548387468 0.0271560694 783.8210
|
|
|
|
|
100 -263.5775670256 0.323E-03 0.8548160342 0.0271573547 805.6023
|
|
|
|
|
101 -263.5775034101 0.326E-03 0.8543454346 0.0271485526 816.2769
|
|
|
|
|
104 -263.5774287001 0.323E-03 0.8538826706 0.0271365433 831.3308
|
|
|
|
|
105 -263.5774655859 0.322E-03 0.8540189192 0.0271445360 833.1291
|
|
|
|
|
107 -263.5774872333 0.316E-03 0.8541503614 0.0271481459 850.8490
|
|
|
|
|
109 -263.5775523410 0.316E-03 0.8545441366 0.0271582529 853.6610
|
|
|
|
|
116 -263.5775848755 0.298E-03 0.8550950827 0.0271526367 875.6627
|
|
|
|
|
120 -263.5775768700 0.291E-03 0.8550871825 0.0271502573 896.4950
|
|
|
|
|
121 -263.5776113814 0.290E-03 0.8553482373 0.0271544764 899.7520
|
|
|
|
|
123 -263.5775232887 0.279E-03 0.8548494115 0.0271397537 907.2040
|
|
|
|
|
124 -263.5775651953 0.280E-03 0.8551745639 0.0271445737 913.4871
|
|
|
|
|
125 -263.5775681399 0.278E-03 0.8552401413 0.0271443209 928.0240
|
|
|
|
|
129 -263.5776275938 0.273E-03 0.8554134324 0.0271596266 943.7700
|
|
|
|
|
132 -263.5776595543 0.263E-03 0.8556107592 0.0271651455 947.8994
|
|
|
|
|
135 -263.5776747566 0.264E-03 0.8558553078 0.0271642483 959.6928
|
|
|
|
|
136 -263.5776621480 0.262E-03 0.8558431081 0.0271610443 973.1552
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.433102 GB ] [ VIRT MEM : 10.321194 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2144.308706 s ] [ CPU TIME: 151722.329738 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655356
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.433102 GB ] [ VIRT MEM : 10.321194 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2144.310616 s ] [ CPU TIME: 151722.467185 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655356
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8318773384869014
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 655360
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.42913543
|
|
|
|
|
# PT2 -0.14852672 0.00026226
|
|
|
|
|
# rPT2 -0.14459926 0.00025533
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57766215 0.00026226
|
|
|
|
|
# E+rPT2 -263.57373468 0.00025533
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 655360
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.366548830415016E-003
|
|
|
|
|
E = -263.429135425762
|
|
|
|
|
Variance = 0.855843108107079
|
|
|
|
|
PT norm = 0.164806080834863
|
|
|
|
|
PT2 = -0.148526722217910
|
|
|
|
|
rPT2 = -0.144599255438080
|
|
|
|
|
E+PT2 = -263.577662147980 +/- 2.622638283290288E-004
|
|
|
|
|
E+rPT2 = -263.573734681200 +/- 2.553288306536469E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.53133358968
|
|
|
|
|
Vee = 296.758529366937
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.092128575537
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1519 -263.61173487
|
|
|
|
|
-0.1685 -263.61536230
|
|
|
|
|
-0.2010 -263.61053302
|
|
|
|
|
-0.2494 -263.60668666
|
|
|
|
|
-0.3055 -263.60657394
|
|
|
|
|
-0.3673 -263.60546183
|
|
|
|
|
-0.4297 -263.60366079
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 169911
|
|
|
|
|
* Number of unique alpha determinants 170456
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.332363 GB ] [ VIRT MEM : 10.302719 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2187.394866 s ] [ CPU TIME: 154781.061965 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 1310720
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 2.241959307342768
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4291354283 0.003367 0.935E-03
|
|
|
|
|
2 -263.4330699152 0.003790 0.109E-03
|
|
|
|
|
3 -263.4332275050 0.003905 0.225E-04
|
|
|
|
|
4 -263.4332727756 0.004055 0.634E-05
|
|
|
|
|
5 -263.4332865617 0.004144 0.741E-06
|
|
|
|
|
6 -263.4332884539 0.004158 0.157E-06
|
|
|
|
|
7 -263.4332888062 0.004157 0.262E-07
|
|
|
|
|
8 -263.4332888735 0.004155 0.416E-08
|
|
|
|
|
9 -263.4332888837 0.004153 0.462E-09
|
|
|
|
|
10 -263.4332888849 0.004152 0.586E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.043362 GB ] [ VIRT MEM : 11.246208 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2603.115379 s ] [ CPU TIME: 184069.741477 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.812927 GB ] [ VIRT MEM : 9.779888 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2603.265156 s ] [ CPU TIME: 184075.593630 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4332888849068
|
|
|
|
|
* S^2 of state 1 0.4152141756021623E-02
|
|
|
|
|
* Saved determinants 1310720
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.730606 GB ] [ VIRT MEM : 9.691994 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2620.821105 s ] [ CPU TIME: 184372.230310 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310626
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.730606 GB ] [ VIRT MEM : 9.691994 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2620.824390 s ] [ CPU TIME: 184372.467439 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310626
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
* PT2 Energy denominator -263.4332888849068
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.920380 GB ] [ VIRT MEM : 9.883438 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2621.547212 s ] [ CPU TIME: 184423.660874 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310626
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.920380 GB ] [ VIRT MEM : 9.883438 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2621.550461 s ] [ CPU TIME: 184423.894500 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310626
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
* Number of tasks 1721238
|
|
|
|
|
* Number of fragmented tasks 27848
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 14.20631135635078
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5806442104 0.269E-02 0.8499469006 0.0269614716 218.0853
|
|
|
|
|
4 -263.5798700097 0.199E-02 0.8486248763 0.0267009369 258.5295
|
|
|
|
|
5 -263.5799613091 0.150E-02 0.8507926815 0.0266674553 304.3975
|
|
|
|
|
7 -263.5783153479 0.172E-02 0.8393191026 0.0263883775 313.2658
|
|
|
|
|
8 -263.5781122692 0.150E-02 0.8393202705 0.0263151478 371.2310
|
|
|
|
|
9 -263.5777275089 0.137E-02 0.8385117504 0.0262116978 397.4647
|
|
|
|
|
11 -263.5775843084 0.116E-02 0.8399027766 0.0261151152 407.0856
|
|
|
|
|
12 -263.5776816349 0.106E-02 0.8397384735 0.0261560278 457.4046
|
|
|
|
|
14 -263.5786669677 0.135E-02 0.8459196511 0.0263121932 466.3506
|
|
|
|
|
15 -263.5787697891 0.126E-02 0.8456840802 0.0263577089 544.1828
|
|
|
|
|
19 -263.5786992844 0.117E-02 0.8457772830 0.0263295993 554.1097
|
|
|
|
|
20 -263.5787714029 0.111E-02 0.8462202476 0.0263407797 605.7828
|
|
|
|
|
25 -263.5787861744 0.923E-03 0.8459285421 0.0263530946 645.2870
|
|
|
|
|
26 -263.5789117002 0.895E-03 0.8466301357 0.0263748523 658.5951
|
|
|
|
|
27 -263.5792553132 0.920E-03 0.8485244287 0.0264427496 726.4666
|
|
|
|
|
29 -263.5789839787 0.876E-03 0.8464101118 0.0264105711 729.8786
|
|
|
|
|
30 -263.5791158460 0.857E-03 0.8470456525 0.0264383106 761.0167
|
|
|
|
|
31 -263.5790706863 0.830E-03 0.8469376111 0.0264262733 779.0412
|
|
|
|
|
33 -263.5789562517 0.783E-03 0.8468220577 0.0263903500 797.1436
|
|
|
|
|
34 -263.5790949536 0.732E-03 0.8473934246 0.0264205597 804.3231
|
|
|
|
|
35 -263.5794613845 0.800E-03 0.8496880418 0.0264797307 832.5466
|
|
|
|
|
36 -263.5794062808 0.780E-03 0.8494478375 0.0264676902 846.0514
|
|
|
|
|
37 -263.5794139438 0.758E-03 0.8494443610 0.0264716072 861.8446
|
|
|
|
|
39 -263.5795760339 0.725E-03 0.8502777913 0.0265066164 877.0586
|
|
|
|
|
41 -263.5795828690 0.716E-03 0.8497960057 0.0265200868 910.7516
|
|
|
|
|
43 -263.5794914591 0.685E-03 0.8490915562 0.0265106908 932.3788
|
|
|
|
|
44 -263.5796332437 0.675E-03 0.8500645338 0.0265313261 983.8856
|
|
|
|
|
45 -263.5795004156 0.673E-03 0.8493292968 0.0265066164 987.4867
|
|
|
|
|
47 -263.5794726438 0.653E-03 0.8492211563 0.0264995856 1023.5179
|
|
|
|
|
49 -263.5795991519 0.614E-03 0.8495540523 0.0265360453 1031.0976
|
|
|
|
|
50 -263.5795060383 0.609E-03 0.8489840155 0.0265190645 1062.5537
|
|
|
|
|
53 -263.5793839233 0.560E-03 0.8480247574 0.0265101456 1082.8866
|
|
|
|
|
54 -263.5793145362 0.554E-03 0.8476285443 0.0264981356 1094.7065
|
|
|
|
|
55 -263.5792605583 0.546E-03 0.8471335262 0.0264936595 1102.3296
|
|
|
|
|
58 -263.5794420921 0.506E-03 0.8477588142 0.0265355769 1105.7616
|
|
|
|
|
60 -263.5791740877 0.524E-03 0.8460521636 0.0264921167 1134.1266
|
|
|
|
|
63 -263.5791470036 0.503E-03 0.8456166516 0.0264917709 1196.2346
|
|
|
|
|
70 -263.5788247873 0.476E-03 0.8438678052 0.0264266808 1220.9499
|
|
|
|
|
71 -263.5788081165 0.469E-03 0.8436999156 0.0264253360 1258.8586
|
|
|
|
|
73 -263.5788281302 0.457E-03 0.8437934901 0.0264293767 1262.3256
|
|
|
|
|
74 -263.5788204811 0.450E-03 0.8437381609 0.0264286945 1268.6281
|
|
|
|
|
77 -263.5788609668 0.419E-03 0.8438525363 0.0264376641 1284.6525
|
|
|
|
|
78 -263.5788960473 0.415E-03 0.8440991038 0.0264432939 1328.0485
|
|
|
|
|
81 -263.5789167597 0.403E-03 0.8444770828 0.0264393888 1351.5266
|
|
|
|
|
84 -263.5789172508 0.390E-03 0.8445241951 0.0264380253 1362.4796
|
|
|
|
|
85 -263.5788719915 0.388E-03 0.8442798853 0.0264296808 1369.8752
|
|
|
|
|
86 -263.5789820728 0.399E-03 0.8450156480 0.0264461631 1410.1487
|
|
|
|
|
87 -263.5789540612 0.386E-03 0.8449393950 0.0264377001 1423.3396
|
|
|
|
|
92 -263.5789667125 0.372E-03 0.8449545646 0.0264424170 1429.9836
|
|
|
|
|
93 -263.5789305915 0.370E-03 0.8446582735 0.0264385728 1469.7711
|
|
|
|
|
98 -263.5788091092 0.352E-03 0.8439994459 0.0264155195 1504.1806
|
|
|
|
|
103 -263.5787178603 0.343E-03 0.8433552735 0.0264013005 1530.4016
|
|
|
|
|
105 -263.5786813266 0.340E-03 0.8432384905 0.0263916030 1548.4196
|
|
|
|
|
107 -263.5786547666 0.335E-03 0.8429832077 0.0263898811 1569.9366
|
|
|
|
|
111 -263.5785069814 0.320E-03 0.8422447325 0.0263593473 1592.8577
|
|
|
|
|
112 -263.5784571102 0.321E-03 0.8419740922 0.0263495863 1608.1922
|
|
|
|
|
114 -263.5784524949 0.316E-03 0.8419360601 0.0263491122 1623.5026
|
|
|
|
|
118 -263.5784693698 0.306E-03 0.8420209915 0.0263520476 1669.3840
|
|
|
|
|
123 -263.5784237341 0.295E-03 0.8419171152 0.0263394996 1702.1746
|
|
|
|
|
124 -263.5784121188 0.293E-03 0.8418228324 0.0263380447 1710.7530
|
|
|
|
|
125 -263.5783897037 0.291E-03 0.8417416583 0.0263328182 1713.7222
|
|
|
|
|
126 -263.5784079969 0.290E-03 0.8418632161 0.0263353823 1763.8156
|
|
|
|
|
127 -263.5784218690 0.288E-03 0.8419645509 0.0263373687 1769.9936
|
|
|
|
|
133 -263.5784185115 0.278E-03 0.8417877448 0.0263410820 1780.4391
|
|
|
|
|
134 -263.5783727529 0.267E-03 0.8415687202 0.0263313782 1793.5026
|
|
|
|
|
137 -263.5784553453 0.267E-03 0.8420785494 0.0263454526 1838.5566
|
|
|
|
|
140 -263.5784256161 0.262E-03 0.8418985046 0.0263408607 1842.4670
|
|
|
|
|
142 -263.5784346734 0.260E-03 0.8419602222 0.0263425997 1844.0819
|
|
|
|
|
143 -263.5783874988 0.261E-03 0.8416568796 0.0263356377 1845.9322
|
|
|
|
|
144 -263.5784056311 0.260E-03 0.8417532675 0.0263387174 1865.3814
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.665363 GB ] [ VIRT MEM : 10.277512 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4492.172853 s ] [ CPU TIME: 318152.128170 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310626
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.665363 GB ] [ VIRT MEM : 10.277512 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4492.176208 s ] [ CPU TIME: 318152.369556 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310626
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8357814289694692
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 1310720
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.43328888
|
|
|
|
|
# PT2 -0.14512234 0.00025718
|
|
|
|
|
# rPT2 -0.14139775 0.00025058
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57841123 0.00025718
|
|
|
|
|
# E+rPT2 -263.57468663 0.00025058
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1310720
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.152141756021623E-003
|
|
|
|
|
E = -263.433288884907
|
|
|
|
|
Variance = 0.841721641607942
|
|
|
|
|
PT norm = 0.162299932454869
|
|
|
|
|
PT2 = -0.145122341639746
|
|
|
|
|
rPT2 = -0.141397745714695
|
|
|
|
|
E+PT2 = -263.578411226547 +/- 2.571788025318776E-004
|
|
|
|
|
E+rPT2 = -263.574686630621 +/- 2.505782535805825E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.53385847375
|
|
|
|
|
Vee = 296.749261668506
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.099767698888
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
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=========== ===================
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minimum PT2 Extrapolated energy
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|
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=========== ===================
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-0.1446 -263.61673039
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-0.1519 -263.61303973
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-0.1685 -263.61520454
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-0.2010 -263.61103058
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-0.2494 -263.60736122
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-0.3055 -263.60704817
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-0.3673 -263.60594152
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=========== ===================
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* Number of unique beta determinants 331231
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* Number of unique alpha determinants 334240
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.. >>>>> [ RES MEM : 5.799168 GB ] [ VIRT MEM : 10.926315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4589.512526 s ] [ CPU TIME: 324992.670952 s ] <<<<< ..
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Davidson Diagonalization
|
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|
|
|
------------------------
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|
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* Number of states 1
|
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* Number of states in diagonalization 4
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|
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* Number of determinants 2621440
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* Number of threads for diagonalization 72
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* Memory(Gb) 4.464083913713694
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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|
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===== ================ =========== ===========
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|
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1 -263.4332888864 0.004152 0.356E-03
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2 -263.4348851691 0.004584 0.158E-04
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3 -263.4349160456 0.004596 0.341E-05
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4 -263.4349206847 0.004622 0.430E-06
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5 -263.4349217173 0.004636 0.789E-07
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6 -263.4349219072 0.004633 0.163E-07
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7 -263.4349219429 0.004634 0.211E-08
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8 -263.4349219501 0.004634 0.679E-09
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9 -263.4349219518 0.004634 0.896E-10
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|
|
====== ================ =========== ===========
|
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.. >>>>> [ RES MEM : 8.139435 GB ] [ VIRT MEM : 13.855179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5435.148964 s ] [ CPU TIME: 384046.748252 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.795898 GB ] [ VIRT MEM : 10.924015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5435.437131 s ] [ CPU TIME: 384053.387363 s ] <<<<< ..
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* Energy of state 1 -263.4349219518490
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* S^2 of state 1 0.4633695054154965E-02
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* Saved determinants 2621440
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--------------------------------------------------------------------------------
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Using pt2-matching weight in selection
|
|
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|
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 5.781483 GB ] [ VIRT MEM : 10.860107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5473.602783 s ] [ CPU TIME: 384602.732958 s ] <<<<< ..
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* Number of generators 2620845
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.. >>>>> [ RES MEM : 5.781483 GB ] [ VIRT MEM : 10.860107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5473.609124 s ] [ CPU TIME: 384603.188281 s ] <<<<< ..
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* Number of selectors 2620845
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|
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* Number of comb teeth 100
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* pt2_n_tasks_max 263
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* PT2 Energy denominator -263.4349219518490
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.. >>>>> [ RES MEM : 6.046417 GB ] [ VIRT MEM : 11.126053 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5475.234705 s ] [ CPU TIME: 384702.120498 s ] <<<<< ..
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* Number of generators 2620845
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.. >>>>> [ RES MEM : 6.046417 GB ] [ VIRT MEM : 11.126053 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5475.240991 s ] [ CPU TIME: 384702.572212 s ] <<<<< ..
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* Number of selectors 2620845
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|
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* Number of comb teeth 100
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* pt2_n_tasks_max 263
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|
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* Number of tasks 3311784
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* Number of fragmented tasks 28081
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* Number of threads for PT2 72
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|
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* Memory (Gb) 28.40676974933594
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|
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
|
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|
|
========== ================= =========== =============== =============== =================
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|
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3 -263.5785927367 0.264E-02 0.8345947494 0.0261305411 357.0106
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4 -263.5781781604 0.192E-02 0.8334969113 0.0259651179 436.6154
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5 -263.5778778667 0.149E-02 0.8329260809 0.0258883520 495.4466
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|
|
6 -263.5777730966 0.120E-02 0.8312653390 0.0258947807 535.9636
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|
7 -263.5780893703 0.106E-02 0.8340257137 0.0259144108 630.0418
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|
|
8 -263.5777303020 0.963E-03 0.8299318149 0.0258973715 656.7086
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|
|
9 -263.5773948951 0.913E-03 0.8276817981 0.0258510036 670.6957
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|
|
10 -263.5773252105 0.859E-03 0.8263535356 0.0258724778 718.2096
|
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|
|
11 -263.5769942489 0.846E-03 0.8257903140 0.0257731781 768.3126
|
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|
|
12 -263.5772370347 0.809E-03 0.8270262425 0.0258207018 815.1989
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|
|
13 -263.5772846802 0.714E-03 0.8272210154 0.0258302207 848.7498
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|
14 -263.5772086852 0.665E-03 0.8277034965 0.0257943165 894.2171
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15 -263.5774873769 0.680E-03 0.8301603342 0.0258235177 958.3496
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|
|
18 -263.5777326054 0.676E-03 0.8311869112 0.0258693244 1007.2146
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|
|
19 -263.5775402383 0.668E-03 0.8301125705 0.0258283846 1085.9228
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|
|
21 -263.5777725591 0.628E-03 0.8304288446 0.0258962260 1120.5531
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|
|
22 -263.5776645554 0.608E-03 0.8295825068 0.0258809113 1145.0846
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|
|
23 -263.5776960801 0.582E-03 0.8304509033 0.0258644839 1155.5599
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|
|
24 -263.5779636011 0.619E-03 0.8326390930 0.0258923405 1176.9029
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|
|
25 -263.5781171463 0.586E-03 0.8338286435 0.0259099426 1261.7916
|
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|
|
26 -263.5778764834 0.613E-03 0.8322435072 0.0258761454 1279.7778
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|
|
|
|
27 -263.5777090504 0.613E-03 0.8309671565 0.0258531411 1296.1006
|
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|
|
28 -263.5779959298 0.658E-03 0.8324180279 0.0259082411 1368.9589
|
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|
|
29 -263.5780758520 0.640E-03 0.8329265218 0.0259222758 1397.7997
|
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|
|
30 -263.5783824384 0.691E-03 0.8348544414 0.0259717873 1442.1026
|
|
|
|
|
32 -263.5781867516 0.663E-03 0.8335373673 0.0259414314 1514.0452
|
|
|
|
|
33 -263.5784725515 0.690E-03 0.8352822827 0.0259875427 1542.7709
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|
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|
|
34 -263.5784048725 0.672E-03 0.8349217599 0.0259739582 1580.5742
|
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|
|
|
35 -263.5782663653 0.667E-03 0.8340513471 0.0259506318 1611.9027
|
|
|
|
|
36 -263.5782949668 0.649E-03 0.8344678466 0.0259461302 1635.6964
|
|
|
|
|
37 -263.5784861899 0.617E-03 0.8351642162 0.0259934621 1639.8526
|
|
|
|
|
39 -263.5784834140 0.593E-03 0.8350601637 0.0259921627 1674.8047
|
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|
|
40 -263.5785273008 0.579E-03 0.8352889045 0.0260016392 1723.2817
|
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|
|
41 -263.5785514853 0.565E-03 0.8355378709 0.0260027932 1727.8462
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|
|
42 -263.5784679593 0.558E-03 0.8350525410 0.0259853633 1778.3148
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|
|
43 -263.5782852454 0.566E-03 0.8340739865 0.0259528417 1819.7256
|
|
|
|
|
45 -263.5783440076 0.542E-03 0.8345223893 0.0259599813 1847.9875
|
|
|
|
|
46 -263.5784659600 0.544E-03 0.8351464005 0.0259862884 1897.9206
|
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|
|
47 -263.5784381070 0.525E-03 0.8348496967 0.0259801351 1918.6866
|
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|
|
|
48 -263.5784615848 0.514E-03 0.8349214781 0.0259864397 1956.2519
|
|
|
|
|
50 -263.5786342145 0.511E-03 0.8357253028 0.0260215458 1977.4976
|
|
|
|
|
51 -263.5786254099 0.497E-03 0.8354992990 0.0260240488 2017.6087
|
|
|
|
|
52 -263.5785533427 0.493E-03 0.8351064077 0.0260106814 2020.8909
|
|
|
|
|
53 -263.5784936309 0.487E-03 0.8349003222 0.0259982504 2042.4941
|
|
|
|
|
54 -263.5784437064 0.481E-03 0.8344536239 0.0259943335 2114.0236
|
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|
|
55 -263.5784250866 0.472E-03 0.8343135241 0.0259918554 2145.0006
|
|
|
|
|
58 -263.5785087150 0.432E-03 0.8354116153 0.0259873001 2199.4153
|
|
|
|
|
62 -263.5787302418 0.428E-03 0.8365486983 0.0260318727 2209.7702
|
|
|
|
|
63 -263.5787714200 0.423E-03 0.8367533893 0.0260392933 2343.7325
|
|
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|
|
68 -263.5787705252 0.400E-03 0.8370102635 0.0260306273 2389.5221
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|
|
72 -263.5787214763 0.382E-03 0.8366896141 0.0260226055 2413.4708
|
|
|
|
|
74 -263.5787081869 0.376E-03 0.8364714569 0.0260220564 2428.8096
|
|
|
|
|
75 -263.5787721138 0.376E-03 0.8367428525 0.0260372696 2446.0906
|
|
|
|
|
76 -263.5786726199 0.349E-03 0.8363319302 0.0260146710 2469.8384
|
|
|
|
|
77 -263.5787580912 0.355E-03 0.8368003570 0.0260303842 2490.9006
|
|
|
|
|
78 -263.5787040759 0.355E-03 0.8363095562 0.0260251660 2515.6016
|
|
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|
|
80 -263.5786211255 0.351E-03 0.8357416245 0.0260126660 2534.6204
|
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|
|
81 -263.5786023847 0.347E-03 0.8356979585 0.0260083763 2557.8456
|
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|
|
82 -263.5786086253 0.343E-03 0.8358222431 0.0260061622 2567.3710
|
|
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|
|
83 -263.5786368491 0.340E-03 0.8360441231 0.0260093733 2618.6956
|
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|
|
84 -263.5786939850 0.341E-03 0.8364569992 0.0260166574 2669.1618
|
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|
|
87 -263.5787007546 0.330E-03 0.8364285364 0.0260191671 2744.6820
|
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|
|
91 -263.5787532634 0.323E-03 0.8366622862 0.0260310320 2750.6235
|
|
|
|
|
92 -263.5788292704 0.328E-03 0.8371710096 0.0260423250 2808.0356
|
|
|
|
|
94 -263.5788501173 0.324E-03 0.8374886632 0.0260404618 2820.2223
|
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|
|
97 -263.5788134429 0.319E-03 0.8372922215 0.0260333000 2873.6796
|
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|
|
100 -263.5788158861 0.306E-03 0.8372215979 0.0260363392 2909.2286
|
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|
|
104 -263.5787908755 0.296E-03 0.8371046669 0.0260318537 2937.4920
|
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|
|
105 -263.5787969643 0.293E-03 0.8370974785 0.0260333368 2970.3057
|
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|
|
107 -263.5788247771 0.288E-03 0.8373139966 0.0260365330 2991.0046
|
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|
|
108 -263.5787864224 0.288E-03 0.8371157881 0.0260289979 3031.2246
|
|
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|
|
110 -263.5787222809 0.290E-03 0.8367014734 0.0260186693 3039.5428
|
|
|
|
|
111 -263.5787950222 0.296E-03 0.8372267166 0.0260289672 3087.5036
|
|
|
|
|
115 -263.5788027795 0.289E-03 0.8372062031 0.0260325199 3098.1146
|
|
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|
|
117 -263.5787748778 0.284E-03 0.8369859355 0.0260291541 3168.1427
|
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|
|
118 -263.5787912253 0.282E-03 0.8370683621 0.0260329514 3180.2131
|
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|
|
120 -263.5787821745 0.286E-03 0.8369616503 0.0260322718 3202.1216
|
|
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|
|
122 -263.5787493898 0.282E-03 0.8367388401 0.0260271373 3239.9348
|
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|
|
124 -263.5787554614 0.280E-03 0.8365771253 0.0260346760 3315.7645
|
|
|
|
|
126 -263.5787679655 0.276E-03 0.8366344274 0.0260370109 3323.6403
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|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
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|
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|
|
.. >>>>> [ RES MEM : 7.925396 GB ] [ VIRT MEM : 12.409866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8809.105598 s ] [ CPU TIME: 621643.829757 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2620845
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.925396 GB ] [ VIRT MEM : 12.409866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8809.111875 s ] [ CPU TIME: 621644.280920 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2620845
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8372625887794340
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 2621440
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.43492195
|
|
|
|
|
# PT2 -0.14384204 0.00027386
|
|
|
|
|
# rPT2 -0.14019195 0.00026691
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57876399 0.00027386
|
|
|
|
|
# E+rPT2 -263.57511390 0.00026691
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2621440
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.633695054154965E-003
|
|
|
|
|
E = -263.434921951849
|
|
|
|
|
Variance = 0.836597851501509
|
|
|
|
|
PT norm = 0.161357865949679
|
|
|
|
|
PT2 = -0.143842038229580
|
|
|
|
|
rPT2 = -0.140191950022970
|
|
|
|
|
E+PT2 = -263.578763990079 +/- 2.738596873523806E-004
|
|
|
|
|
E+rPT2 = -263.575113901872 +/- 2.669103140858847E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.53486740984
|
|
|
|
|
Vee = 296.745591446850
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.102813789693
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1414 -263.62479063
|
|
|
|
|
-0.1446 -263.61851411
|
|
|
|
|
-0.1519 -263.61408002
|
|
|
|
|
-0.1685 -263.61536812
|
|
|
|
|
-0.2010 -263.61140461
|
|
|
|
|
-0.2494 -263.60782599
|
|
|
|
|
-0.3055 -263.60739620
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 614423
|
|
|
|
|
* Number of unique alpha determinants 617904
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.184528 GB ] [ VIRT MEM : 12.673008 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 9046.993480 s ] [ CPU TIME: 638253.206319 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 5242880
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 8.778633896261454
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4349219534 0.004634 0.377E-03
|
|
|
|
|
2 -263.4366350197 0.005151 0.168E-04
|
|
|
|
|
3 -263.4366709355 0.005200 0.385E-05
|
|
|
|
|
4 -263.4366761747 0.005239 0.484E-06
|
|
|
|
|
5 -263.4366774123 0.005266 0.863E-07
|
|
|
|
|
6 -263.4366776923 0.005277 0.199E-07
|
|
|
|
|
7 -263.4366777421 0.005281 0.293E-08
|
|
|
|
|
8 -263.4366777508 0.005281 0.662E-09
|
|
|
|
|
9 -263.4366777526 0.005280 0.102E-09
|
|
|
|
|
10 -263.4366777529 0.005280 0.150E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.072464 GB ] [ VIRT MEM : 18.495190 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11366.578257 s ] [ CPU TIME: 799529.784332 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.994461 GB ] [ VIRT MEM : 12.477596 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11367.103532 s ] [ CPU TIME: 799536.732590 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4366777528722
|
|
|
|
|
* S^2 of state 1 0.5280207396391698E-02
|
|
|
|
|
* Saved determinants 5242880
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.921944 GB ] [ VIRT MEM : 12.058140 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11438.368804 s ] [ CPU TIME: 800548.576185 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5240386
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.921944 GB ] [ VIRT MEM : 12.058140 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11438.380629 s ] [ CPU TIME: 800549.425658 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5240386
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* PT2 Energy denominator -263.4366777528722
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.870926 GB ] [ VIRT MEM : 13.010620 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11441.919437 s ] [ CPU TIME: 800732.270020 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5240386
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.870926 GB ] [ VIRT MEM : 13.010620 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11441.930600 s ] [ CPU TIME: 800732.281101 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5240386
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* Number of tasks 6385243
|
|
|
|
|
* Number of fragmented tasks 28361
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 33.15239190392196
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5804736784 0.169E-02 0.8361713159 0.0260769575 729.9668
|
|
|
|
|
4 -263.5808852225 0.153E-02 0.8438635849 0.0259514738 828.4743
|
|
|
|
|
5 -263.5801902117 0.137E-02 0.8382705920 0.0258667871 961.2772
|
|
|
|
|
6 -263.5799416571 0.114E-02 0.8370680494 0.0258147114 1076.4655
|
|
|
|
|
7 -263.5796431919 0.100E-02 0.8357935308 0.0257365461 1226.9299
|
|
|
|
|
8 -263.5793760378 0.905E-03 0.8323577252 0.0257614250 1336.5974
|
|
|
|
|
9 -263.5787492665 0.102E-02 0.8276432083 0.0256816313 1455.1532
|
|
|
|
|
10 -263.5786884879 0.904E-03 0.8262805948 0.0257049598 1489.9411
|
|
|
|
|
11 -263.5780251757 0.106E-02 0.8226541121 0.0255775263 1573.4661
|
|
|
|
|
12 -263.5783922081 0.104E-02 0.8237490707 0.0256688331 1714.9474
|
|
|
|
|
13 -263.5781676645 0.976E-03 0.8229183164 0.0256103581 1818.0976
|
|
|
|
|
14 -263.5780437299 0.911E-03 0.8229307173 0.0255685881 1907.1891
|
|
|
|
|
15 -263.5781220131 0.851E-03 0.8233272751 0.0255826564 2010.8559
|
|
|
|
|
16 -263.5778762627 0.833E-03 0.8212679293 0.0255566717 2027.5137
|
|
|
|
|
17 -263.5781686572 0.836E-03 0.8232587625 0.0255980882 2072.6413
|
|
|
|
|
18 -263.5780017875 0.867E-03 0.8222374417 0.0255685531 2148.9034
|
|
|
|
|
19 -263.5776375628 0.899E-03 0.8199213417 0.0255137278 2289.3681
|
|
|
|
|
20 -263.5776144501 0.852E-03 0.8195210178 0.0255183172 2451.8322
|
|
|
|
|
22 -263.5775297327 0.785E-03 0.8200217292 0.0254788771 2535.7881
|
|
|
|
|
24 -263.5773678099 0.741E-03 0.8188288478 0.0254611759 2596.3242
|
|
|
|
|
25 -263.5774613358 0.711E-03 0.8193659250 0.0254786485 2622.5411
|
|
|
|
|
26 -263.5776676711 0.714E-03 0.8206300167 0.0255153976 2629.3691
|
|
|
|
|
27 -263.5777080688 0.688E-03 0.8207828944 0.0255258441 2897.2741
|
|
|
|
|
28 -263.5777696959 0.665E-03 0.8213754056 0.0255267056 2949.0091
|
|
|
|
|
29 -263.5779141839 0.658E-03 0.8219335253 0.0255597784 3056.9842
|
|
|
|
|
30 -263.5780496237 0.650E-03 0.8226307537 0.0255845538 3128.2025
|
|
|
|
|
31 -263.5779886494 0.632E-03 0.8227556028 0.0255615906 3160.2161
|
|
|
|
|
32 -263.5780756389 0.618E-03 0.8230429505 0.0255844183 3288.4395
|
|
|
|
|
33 -263.5784098222 0.664E-03 0.8251621680 0.0256347455 3306.8521
|
|
|
|
|
34 -263.5785454624 0.658E-03 0.8264605029 0.0256442326 3454.5311
|
|
|
|
|
35 -263.5785614165 0.639E-03 0.8264074760 0.0256512184 3494.7601
|
|
|
|
|
36 -263.5786241307 0.624E-03 0.8269092394 0.0256558166 3559.6121
|
|
|
|
|
38 -263.5789757987 0.597E-03 0.8281985192 0.0257426475 3671.6801
|
|
|
|
|
40 -263.5789116120 0.577E-03 0.8280458760 0.0257260094 3741.4362
|
|
|
|
|
41 -263.5787878231 0.577E-03 0.8275061523 0.0256982938 3814.5841
|
|
|
|
|
42 -263.5788960413 0.573E-03 0.8283681776 0.0257120662 3923.9314
|
|
|
|
|
43 -263.5788921806 0.545E-03 0.8281998062 0.0257152457 3993.4960
|
|
|
|
|
44 -263.5788546884 0.533E-03 0.8280456598 0.0257072042 4015.3558
|
|
|
|
|
45 -263.5788835948 0.522E-03 0.8285270494 0.0257022566 4079.1040
|
|
|
|
|
46 -263.5789453309 0.514E-03 0.8290156851 0.0257080630 4123.4903
|
|
|
|
|
47 -263.5790260053 0.502E-03 0.8292204904 0.0257319584 4258.7274
|
|
|
|
|
48 -263.5791566764 0.508E-03 0.8300978060 0.0257523903 4277.8902
|
|
|
|
|
49 -263.5790797719 0.504E-03 0.8295415015 0.0257415698 4294.7076
|
|
|
|
|
50 -263.5791695936 0.502E-03 0.8303713465 0.0257498916 4358.4123
|
|
|
|
|
51 -263.5791494611 0.493E-03 0.8304195197 0.0257394815 4415.3505
|
|
|
|
|
52 -263.5790941680 0.487E-03 0.8299240056 0.0257358610 4489.6218
|
|
|
|
|
54 -263.5791061807 0.469E-03 0.8303928490 0.0257300372 4537.8941
|
|
|
|
|
55 -263.5790877967 0.461E-03 0.8301939413 0.0257279568 4656.1331
|
|
|
|
|
58 -263.5790727079 0.405E-03 0.8303295908 0.0257151079 4714.2610
|
|
|
|
|
60 -263.5790457890 0.409E-03 0.8302246549 0.0257070012 4737.3701
|
|
|
|
|
61 -263.5789984686 0.405E-03 0.8299095723 0.0256999522 4760.0659
|
|
|
|
|
63 -263.5790370864 0.396E-03 0.8299368690 0.0257105751 4917.3812
|
|
|
|
|
64 -263.5789585922 0.398E-03 0.8292404357 0.0257026616 4939.4091
|
|
|
|
|
68 -263.5789378072 0.376E-03 0.8293626135 0.0256956270 5015.0791
|
|
|
|
|
71 -263.5789717437 0.370E-03 0.8299009842 0.0256918873 5122.7631
|
|
|
|
|
72 -263.5789093364 0.370E-03 0.8294478379 0.0256827372 5150.0431
|
|
|
|
|
73 -263.5788465089 0.370E-03 0.8290659967 0.0256720502 5173.9488
|
|
|
|
|
74 -263.5788600998 0.365E-03 0.8293135744 0.0256696548 5258.8824
|
|
|
|
|
76 -263.5788837105 0.352E-03 0.8291506972 0.0256837850 5267.0331
|
|
|
|
|
77 -263.5789505322 0.354E-03 0.8295916053 0.0256930072 5400.3944
|
|
|
|
|
78 -263.5789252847 0.350E-03 0.8295532896 0.0256858065 5466.6673
|
|
|
|
|
80 -263.5789007427 0.356E-03 0.8294815086 0.0256792676 5557.2793
|
|
|
|
|
82 -263.5789587572 0.356E-03 0.8298698339 0.0256872100 5621.5681
|
|
|
|
|
84 -263.5789967762 0.353E-03 0.8299173624 0.0256978759 5677.2607
|
|
|
|
|
85 -263.5790195807 0.349E-03 0.8300580486 0.0257016247 5751.3467
|
|
|
|
|
86 -263.5790031119 0.345E-03 0.8299267245 0.0256996423 5756.4499
|
|
|
|
|
87 -263.5790575432 0.346E-03 0.8302372157 0.0257090839 5819.6847
|
|
|
|
|
89 -263.5789403387 0.346E-03 0.8292799334 0.0256955061 5877.9792
|
|
|
|
|
91 -263.5789124517 0.340E-03 0.8291178235 0.0256907347 5973.7337
|
|
|
|
|
93 -263.5789612258 0.335E-03 0.8294027032 0.0256986653 6005.9343
|
|
|
|
|
94 -263.5789445945 0.332E-03 0.8293611572 0.0256941959 6015.6061
|
|
|
|
|
96 -263.5789057885 0.329E-03 0.8288858081 0.0256934960 6074.8224
|
|
|
|
|
97 -263.5789540498 0.329E-03 0.8291938797 0.0257019528 6190.0185
|
|
|
|
|
100 -263.5789396372 0.326E-03 0.8292549197 0.0256954552 6270.3305
|
|
|
|
|
103 -263.5788741938 0.319E-03 0.8288740742 0.0256837092 6297.4403
|
|
|
|
|
104 -263.5788830556 0.316E-03 0.8287620912 0.0256896236 6374.4668
|
|
|
|
|
105 -263.5788776111 0.313E-03 0.8287158233 0.0256888889 6438.6792
|
|
|
|
|
107 -263.5788175682 0.312E-03 0.8282687342 0.0256805770 6453.6491
|
|
|
|
|
108 -263.5788438696 0.311E-03 0.8283007062 0.0256881601 6457.2806
|
|
|
|
|
109 -263.5788237832 0.308E-03 0.8282425227 0.0256829428 6556.3350
|
|
|
|
|
111 -263.5788590064 0.307E-03 0.8286298650 0.0256832099 6584.3017
|
|
|
|
|
113 -263.5788552224 0.309E-03 0.8286504838 0.0256815257 6652.2751
|
|
|
|
|
114 -263.5788511817 0.307E-03 0.8285846226 0.0256826131 6680.8905
|
|
|
|
|
115 -263.5788466711 0.304E-03 0.8285446294 0.0256821573 6834.1602
|
|
|
|
|
120 -263.5787990632 0.294E-03 0.8282340522 0.0256746621 6863.7530
|
|
|
|
|
122 -263.5787753623 0.289E-03 0.8281920985 0.0256678396 6883.3314
|
|
|
|
|
123 -263.5788183134 0.290E-03 0.8282990969 0.0256798253 7044.4047
|
|
|
|
|
125 -263.5788467169 0.287E-03 0.8284317930 0.0256854701 7066.2401
|
|
|
|
|
126 -263.5788527967 0.285E-03 0.8283681494 0.0256889161 7198.2951
|
|
|
|
|
129 -263.5788273038 0.281E-03 0.8282439759 0.0256838290 7239.6271
|
|
|
|
|
130 -263.5788284962 0.278E-03 0.8282354619 0.0256842945 7259.5826
|
|
|
|
|
132 -263.5788766896 0.276E-03 0.8283722146 0.0256965659 7306.2121
|
|
|
|
|
136 -263.5788896186 0.275E-03 0.8285666773 0.0256949090 7316.0195
|
|
|
|
|
137 -263.5788442682 0.277E-03 0.8283002614 0.0256871968 7445.2351
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.986858 GB ] [ VIRT MEM : 13.370045 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18908.200715 s ] [ CPU TIME: 1327437.992115 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5240386
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.986858 GB ] [ VIRT MEM : 13.370045 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18908.211863 s ] [ CPU TIME: 1327438.003180 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5240386
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8391351961466643
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5242880
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.43667775
|
|
|
|
|
# PT2 -0.14216652 0.00027675
|
|
|
|
|
# rPT2 -0.13860611 0.00026982
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57884427 0.00027675
|
|
|
|
|
# E+rPT2 -263.57528387 0.00026982
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5242880
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 5.280207396391698E-003
|
|
|
|
|
E = -263.436677752872
|
|
|
|
|
Variance = 0.828300261423133
|
|
|
|
|
PT norm = 0.160272258476875
|
|
|
|
|
PT2 = -0.142166515308928
|
|
|
|
|
rPT2 = -0.138606112806419
|
|
|
|
|
E+PT2 = -263.578844268181 +/- 2.767521570445230E-004
|
|
|
|
|
E+rPT2 = -263.575283865679 +/- 2.698212065997240E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.53705443016
|
|
|
|
|
Vee = 296.742174571047
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.106661884796
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1402 -263.59013912
|
|
|
|
|
-0.1414 -263.60422713
|
|
|
|
|
-0.1446 -263.61278696
|
|
|
|
|
-0.1519 -263.61281207
|
|
|
|
|
-0.1685 -263.61481910
|
|
|
|
|
-0.2010 -263.61139029
|
|
|
|
|
-0.2494 -263.60800540
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 1080429
|
|
|
|
|
* Number of unique alpha determinants 1104034
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 10.198441 GB ] [ VIRT MEM : 16.471870 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19621.894920 s ] [ CPU TIME: 1377229.533674 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 10485760
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 17.16786236688495
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4366777532 0.005280 0.371E-03
|
|
|
|
|
2 -263.4384303315 0.005898 0.140E-04
|
|
|
|
|
3 -263.4384618817 0.005938 0.354E-05
|
|
|
|
|
4 -263.4384660296 0.005966 0.215E-06
|
|
|
|
|
5 -263.4384666475 0.005979 0.416E-07
|
|
|
|
|
6 -263.4384667831 0.005985 0.132E-07
|
|
|
|
|
7 -263.4384668164 0.005988 0.235E-08
|
|
|
|
|
8 -263.4384668231 0.005988 0.321E-09
|
|
|
|
|
9 -263.4384668241 0.005988 0.661E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.870651 GB ] [ VIRT MEM : 28.480179 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26101.256664 s ] [ CPU TIME: 1828595.170129 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 10.183254 GB ] [ VIRT MEM : 16.446960 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26102.236716 s ] [ CPU TIME: 1828602.044149 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4384668240913
|
|
|
|
|
* S^2 of state 1 0.5987509653155734E-02
|
|
|
|
|
* Saved determinants 10485760
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.933849 GB ] [ VIRT MEM : 13.310711 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26245.111395 s ] [ CPU TIME: 1830588.123589 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10479746
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.933849 GB ] [ VIRT MEM : 13.310711 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26245.135318 s ] [ CPU TIME: 1830589.842035 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10479746
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* PT2 Energy denominator -263.4384668240913
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 10.769890 GB ] [ VIRT MEM : 15.150890 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26254.328112 s ] [ CPU TIME: 1831044.576564 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10479746
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 10.769890 GB ] [ VIRT MEM : 15.150890 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26254.351192 s ] [ CPU TIME: 1831044.599529 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10479746
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* Number of tasks 12194490
|
|
|
|
|
* Number of fragmented tasks 28562
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 33.69760150246322
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5787304298 0.125E-02 0.8173331113 0.0253517089 1520.7288
|
|
|
|
|
4 -263.5773117573 0.161E-02 0.8096216314 0.0250630154 1822.0896
|
|
|
|
|
5 -263.5773289765 0.121E-02 0.8093393631 0.0250681950 2205.7592
|
|
|
|
|
6 -263.5766626424 0.120E-02 0.8052671661 0.0249453572 2446.7500
|
|
|
|
|
7 -263.5777393774 0.151E-02 0.8121062850 0.0251094318 2825.3722
|
|
|
|
|
8 -263.5776011237 0.131E-02 0.8108572364 0.0251137845 3055.8327
|
|
|
|
|
9 -263.5775341956 0.115E-02 0.8101450216 0.0251189644 3330.2653
|
|
|
|
|
10 -263.5774475707 0.104E-02 0.8093104902 0.0251279829 3479.2632
|
|
|
|
|
11 -263.5784346274 0.138E-02 0.8164496169 0.0252620147 3717.5752
|
|
|
|
|
12 -263.5785272059 0.126E-02 0.8158080272 0.0253153807 3963.1375
|
|
|
|
|
13 -263.5781473301 0.121E-02 0.8147958814 0.0252110316 4144.2197
|
|
|
|
|
14 -263.5782633280 0.113E-02 0.8157613451 0.0252194402 4484.3881
|
|
|
|
|
15 -263.5784229875 0.106E-02 0.8171798662 0.0252325093 4631.6722
|
|
|
|
|
16 -263.5786125888 0.101E-02 0.8181101523 0.0252750169 4687.1270
|
|
|
|
|
17 -263.5788176526 0.970E-03 0.8193881776 0.0253109588 4720.7288
|
|
|
|
|
18 -263.5788782561 0.951E-03 0.8197326161 0.0253259391 5044.3248
|
|
|
|
|
19 -263.5785487232 0.959E-03 0.8177862846 0.0252695356 5267.9891
|
|
|
|
|
20 -263.5783621403 0.928E-03 0.8163460533 0.0252500885 5557.3241
|
|
|
|
|
21 -263.5783825533 0.883E-03 0.8167016344 0.0252463685 5631.3972
|
|
|
|
|
22 -263.5785122970 0.851E-03 0.8175399612 0.0252649031 5757.8478
|
|
|
|
|
23 -263.5781750734 0.882E-03 0.8152238030 0.0252166666 5891.6008
|
|
|
|
|
24 -263.5780649514 0.851E-03 0.8145954683 0.0251968397 6092.5272
|
|
|
|
|
25 -263.5780340227 0.830E-03 0.8143733526 0.0251950398 6156.2461
|
|
|
|
|
26 -263.5780174893 0.797E-03 0.8139869207 0.0252002167 6186.9281
|
|
|
|
|
27 -263.5780375658 0.767E-03 0.8142599631 0.0251978035 6555.9480
|
|
|
|
|
28 -263.5782591117 0.772E-03 0.8155200499 0.0252386041 6740.5891
|
|
|
|
|
29 -263.5781918164 0.748E-03 0.8152819837 0.0252211956 7007.4688
|
|
|
|
|
30 -263.5781537314 0.723E-03 0.8150543265 0.0252138475 7240.6561
|
|
|
|
|
31 -263.5782518715 0.706E-03 0.8157343163 0.0252306333 7285.1862
|
|
|
|
|
32 -263.5783373888 0.689E-03 0.8159086349 0.0252550980 7622.1161
|
|
|
|
|
33 -263.5784759287 0.674E-03 0.8167832675 0.0252822781 7790.2103
|
|
|
|
|
34 -263.5783331350 0.669E-03 0.8157258286 0.0252635505 8002.3727
|
|
|
|
|
35 -263.5782481267 0.655E-03 0.8152573782 0.0252455302 8080.1008
|
|
|
|
|
36 -263.5782255157 0.637E-03 0.8152059388 0.0252376162 8168.9041
|
|
|
|
|
37 -263.5784715536 0.629E-03 0.8165715245 0.0252841149 8253.0891
|
|
|
|
|
38 -263.5786738713 0.645E-03 0.8174348329 0.0253286845 8323.2612
|
|
|
|
|
39 -263.5786939582 0.628E-03 0.8177783007 0.0253245959 8399.9246
|
|
|
|
|
40 -263.5787850924 0.619E-03 0.8181704307 0.0253438163 8586.0311
|
|
|
|
|
41 -263.5787966020 0.604E-03 0.8181780426 0.0253458516 8819.9252
|
|
|
|
|
42 -263.5786545353 0.606E-03 0.8172366882 0.0253222432 9005.2630
|
|
|
|
|
43 -263.5786161200 0.545E-03 0.8171957505 0.0253102280 9198.5421
|
|
|
|
|
44 -263.5786395156 0.533E-03 0.8173286967 0.0253158950 9244.7321
|
|
|
|
|
45 -263.5786105571 0.521E-03 0.8172242747 0.0253070820 9427.9511
|
|
|
|
|
46 -263.5786679956 0.513E-03 0.8178028142 0.0253128047 9458.3882
|
|
|
|
|
47 -263.5784829835 0.510E-03 0.8166258558 0.0252837030 9642.5461
|
|
|
|
|
48 -263.5784777093 0.499E-03 0.8166859581 0.0252787062 9801.4812
|
|
|
|
|
49 -263.5785823680 0.500E-03 0.8171696674 0.0253006497 9925.8352
|
|
|
|
|
50 -263.5785835992 0.490E-03 0.8172966317 0.0252962829 10011.0792
|
|
|
|
|
51 -263.5785751584 0.477E-03 0.8171649582 0.0252973301 10106.8043
|
|
|
|
|
52 -263.5786613482 0.476E-03 0.8175693861 0.0253167338 10362.7879
|
|
|
|
|
54 -263.5787624959 0.463E-03 0.8181843769 0.0253324693 10534.7100
|
|
|
|
|
55 -263.5787852538 0.455E-03 0.8183467598 0.0253353511 10572.1752
|
|
|
|
|
56 -263.5788353663 0.450E-03 0.8188194497 0.0253388989 10575.2331
|
|
|
|
|
57 -263.5787523054 0.450E-03 0.8182688813 0.0253260764 10637.6000
|
|
|
|
|
58 -263.5786993504 0.427E-03 0.8180780230 0.0253112532 10758.4902
|
|
|
|
|
60 -263.5786821245 0.414E-03 0.8177070659 0.0253144267 10824.4617
|
|
|
|
|
61 -263.5786786527 0.407E-03 0.8176353871 0.0253151288 10967.3791
|
|
|
|
|
62 -263.5787357882 0.404E-03 0.8179826741 0.0253249879 11070.0452
|
|
|
|
|
63 -263.5788850811 0.425E-03 0.8188669084 0.0253504135 11219.7434
|
|
|
|
|
65 -263.5788324139 0.416E-03 0.8185741321 0.0253414343 11246.2142
|
|
|
|
|
67 -263.5789343356 0.400E-03 0.8190675067 0.0253614534 11342.8311
|
|
|
|
|
68 -263.5788790685 0.398E-03 0.8187028679 0.0253534918 11440.0541
|
|
|
|
|
69 -263.5789058552 0.393E-03 0.8188867848 0.0253574842 11616.3952
|
|
|
|
|
71 -263.5788032099 0.390E-03 0.8180512131 0.0253453927 11765.0440
|
|
|
|
|
72 -263.5788564991 0.388E-03 0.8182926272 0.0253564562 11774.8461
|
|
|
|
|
73 -263.5789060306 0.386E-03 0.8186834619 0.0253616735 11821.0543
|
|
|
|
|
74 -263.5788996525 0.381E-03 0.8186724570 0.0253597320 11983.1121
|
|
|
|
|
75 -263.5789471694 0.379E-03 0.8191201790 0.0253629977 12010.7501
|
|
|
|
|
76 -263.5789695943 0.372E-03 0.8193110187 0.0253648849 12050.0331
|
|
|
|
|
77 -263.5790903939 0.386E-03 0.8200272564 0.0253855069 12276.5653
|
|
|
|
|
78 -263.5790774947 0.382E-03 0.8199531971 0.0253830535 12346.8211
|
|
|
|
|
79 -263.5790928264 0.377E-03 0.8202053151 0.0253812631 12370.1052
|
|
|
|
|
80 -263.5790967476 0.372E-03 0.8202592884 0.0253809148 12535.6851
|
|
|
|
|
81 -263.5791144712 0.368E-03 0.8203828111 0.0253838411 12568.4484
|
|
|
|
|
82 -263.5791355966 0.364E-03 0.8205294666 0.0253878080 12621.1142
|
|
|
|
|
83 -263.5791350720 0.360E-03 0.8204869449 0.0253897214 12660.4539
|
|
|
|
|
84 -263.5791943767 0.360E-03 0.8207707330 0.0254014834 12790.1081
|
|
|
|
|
86 -263.5792370374 0.355E-03 0.8208937481 0.0254121959 13077.7501
|
|
|
|
|
87 -263.5792535252 0.351E-03 0.8209928349 0.0254149879 13148.5686
|
|
|
|
|
90 -263.5793376574 0.356E-03 0.8213818000 0.0254315405 13158.3932
|
|
|
|
|
91 -263.5793422990 0.352E-03 0.8214994935 0.0254298950 13373.8963
|
|
|
|
|
92 -263.5794156929 0.356E-03 0.8220855377 0.0254392508 13381.3333
|
|
|
|
|
93 -263.5794773851 0.358E-03 0.8223935637 0.0254514978 13544.3052
|
|
|
|
|
95 -263.5794289549 0.355E-03 0.8221199055 0.0254432459 13612.3317
|
|
|
|
|
96 -263.5794666999 0.354E-03 0.8224107824 0.0254478371 13704.4392
|
|
|
|
|
97 -263.5794305578 0.352E-03 0.8221730258 0.0254423405 13817.3304
|
|
|
|
|
98 -263.5794322161 0.345E-03 0.8221633931 0.0254433990 13830.9831
|
|
|
|
|
100 -263.5795560575 0.350E-03 0.8231105875 0.0254594797 13898.1521
|
|
|
|
|
103 -263.5795053665 0.342E-03 0.8229618551 0.0254464488 14095.1092
|
|
|
|
|
104 -263.5795340173 0.340E-03 0.8230637726 0.0254533761 14268.3988
|
|
|
|
|
105 -263.5795514895 0.337E-03 0.8231519152 0.0254567488 14368.9681
|
|
|
|
|
109 -263.5795494969 0.326E-03 0.8231920232 0.0254537686 14518.4830
|
|
|
|
|
111 -263.5794876364 0.327E-03 0.8228471653 0.0254424698 14644.4897
|
|
|
|
|
113 -263.5794505736 0.324E-03 0.8227071870 0.0254340285 14718.4158
|
|
|
|
|
114 -263.5794473519 0.321E-03 0.8226584409 0.0254340267 14867.5468
|
|
|
|
|
115 -263.5794466821 0.318E-03 0.8227028789 0.0254326477 14998.3860
|
|
|
|
|
118 -263.5794563461 0.311E-03 0.8228986527 0.0254306259 15102.8621
|
|
|
|
|
120 -263.5794329854 0.310E-03 0.8227340119 0.0254272217 15176.4024
|
|
|
|
|
121 -263.5794183163 0.307E-03 0.8227279868 0.0254222290 15232.7540
|
|
|
|
|
122 -263.5794203536 0.305E-03 0.8226515617 0.0254253713 15321.0817
|
|
|
|
|
123 -263.5794233286 0.300E-03 0.8225894061 0.0254291581 15460.3634
|
|
|
|
|
124 -263.5793799301 0.300E-03 0.8223772920 0.0254206889 15623.6651
|
|
|
|
|
125 -263.5793766900 0.298E-03 0.8223439219 0.0254200993 15682.5335
|
|
|
|
|
126 -263.5793391199 0.298E-03 0.8220729584 0.0254147833 15883.4301
|
|
|
|
|
127 -263.5793998551 0.302E-03 0.8224260193 0.0254260166 15885.3654
|
|
|
|
|
128 -263.5793931900 0.299E-03 0.8224129236 0.0254240583 16013.0103
|
|
|
|
|
131 -263.5794156392 0.296E-03 0.8224977546 0.0254292919 16101.8822
|
|
|
|
|
132 -263.5793969672 0.295E-03 0.8223519733 0.0254269795 16160.0724
|
|
|
|
|
135 -263.5794021968 0.294E-03 0.8223251617 0.0254303108 16198.9193
|
|
|
|
|
136 -263.5794477893 0.295E-03 0.8226319760 0.0254377227 16337.1121
|
|
|
|
|
137 -263.5794404838 0.293E-03 0.8226772758 0.0254346054 16490.4341
|
|
|
|
|
138 -263.5794380726 0.291E-03 0.8227062722 0.0254330424 16510.6402
|
|
|
|
|
139 -263.5794509830 0.289E-03 0.8227898699 0.0254347071 16572.4185
|
|
|
|
|
141 -263.5794897143 0.288E-03 0.8230481021 0.0254406235 16611.7271
|
|
|
|
|
142 -263.5794967907 0.286E-03 0.8231869154 0.0254392706 16710.5481
|
|
|
|
|
143 -263.5794649043 0.282E-03 0.8231045268 0.0254312727 16777.8763
|
|
|
|
|
144 -263.5794684763 0.280E-03 0.8231861229 0.0254304003 16796.4554
|
|
|
|
|
145 -263.5794605864 0.278E-03 0.8231522119 0.0254286592 16835.1221
|
|
|
|
|
146 -263.5794928617 0.278E-03 0.8234046049 0.0254329005 16933.6496
|
|
|
|
|
147 -263.5794707929 0.277E-03 0.8232614164 0.0254292537 16986.6910
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.132179 GB ] [ VIRT MEM : 17.460003 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43283.051814 s ] [ CPU TIME: 3038310.473073 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10479746
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.132179 GB ] [ VIRT MEM : 17.460003 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43283.074343 s ] [ CPU TIME: 3038310.495040 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10479746
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8405382499496103
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10485760
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.43846682
|
|
|
|
|
# PT2 -0.14100397 0.00027726
|
|
|
|
|
# rPT2 -0.13750726 0.00027038
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57947079 0.00027726
|
|
|
|
|
# E+rPT2 -263.57597409 0.00027038
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10485760
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 5.987509653155734E-003
|
|
|
|
|
E = -263.438466824091
|
|
|
|
|
Variance = 0.823261416368728
|
|
|
|
|
PT norm = 0.159465525029177
|
|
|
|
|
PT2 = -0.141003968820500
|
|
|
|
|
rPT2 = -0.137507261778868
|
|
|
|
|
E+PT2 = -263.579470792912 +/- 2.772551684107190E-004
|
|
|
|
|
E+rPT2 = -263.575974085870 +/- 2.703796165534193E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.53849814519
|
|
|
|
|
Vee = 296.738276257703
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.110214841951
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1386 -263.66234638
|
|
|
|
|
-0.1402 -263.61782850
|
|
|
|
|
-0.1414 -263.61683460
|
|
|
|
|
-0.1446 -263.61659599
|
|
|
|
|
-0.1519 -263.61421032
|
|
|
|
|
-0.1685 -263.61519972
|
|
|
|
|
-0.2010 -263.61171543
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 1863526
|
|
|
|
|
* Number of unique alpha determinants 1892572
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.633686 GB ] [ VIRT MEM : 22.219578 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 45887.168000 s ] [ CPU TIME: 3217609.541993 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 20971520
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 33.40357600525022
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4384668243 0.005988 0.531E-03
|
|
|
|
|
2 -263.4409835571 0.006897 0.240E-04
|
|
|
|
|
3 -263.4410315118 0.006958 0.567E-05
|
|
|
|
|
4 -263.4410383247 0.006998 0.225E-06
|
|
|
|
|
5 -263.4410390171 0.007010 0.371E-07
|
|
|
|
|
6 -263.4410391157 0.007014 0.117E-07
|
|
|
|
|
7 -263.4410391443 0.007016 0.218E-08
|
|
|
|
|
8 -263.4410391515 0.007017 0.340E-09
|
|
|
|
|
9 -263.4410391527 0.007017 0.614E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 34.015709 GB ] [ VIRT MEM : 46.284046 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69049.659231 s ] [ CPU TIME: 4811943.910438 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.484699 GB ] [ VIRT MEM : 22.062836 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69051.589245 s ] [ CPU TIME: 4811950.841127 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4410391527040
|
|
|
|
|
* S^2 of state 1 0.7016544514536804E-02
|
|
|
|
|
* Saved determinants 20971520
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.886307 GB ] [ VIRT MEM : 18.227020 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69342.376697 s ] [ CPU TIME: 4815793.133289 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20958289
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.886559 GB ] [ VIRT MEM : 18.227020 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69342.423865 s ] [ CPU TIME: 4815796.521236 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20958289
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* PT2 Energy denominator -263.4410391527040
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.483547 GB ] [ VIRT MEM : 21.824520 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69358.376287 s ] [ CPU TIME: 4816470.287906 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20958289
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.483547 GB ] [ VIRT MEM : 21.824520 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69358.421771 s ] [ CPU TIME: 4816470.333218 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20958289
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* Number of tasks 22673726
|
|
|
|
|
* Number of fragmented tasks 28797
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 34.76264042045921
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5775182358 0.342E-02 0.7971144479 0.0245984163 2517.5820
|
|
|
|
|
4 -263.5773490439 0.247E-02 0.7981721551 0.0245035757 3001.9711
|
|
|
|
|
5 -263.5766708235 0.200E-02 0.7954936418 0.0243602851 3531.4090
|
|
|
|
|
6 -263.5777598448 0.198E-02 0.8040890954 0.0244819697 4000.1550
|
|
|
|
|
7 -263.5783680632 0.177E-02 0.8075409675 0.0245849166 4554.4480
|
|
|
|
|
8 -263.5793667303 0.180E-02 0.8123432476 0.0248016158 5063.0201
|
|
|
|
|
9 -263.5793366383 0.158E-02 0.8120023852 0.0247993466 5588.1231
|
|
|
|
|
10 -263.5793792945 0.138E-02 0.8113893290 0.0248446680 5910.2473
|
|
|
|
|
11 -263.5791805996 0.126E-02 0.8093681653 0.0248358465 6044.5638
|
|
|
|
|
12 -263.5790793981 0.116E-02 0.8072794249 0.0248563989 6585.4052
|
|
|
|
|
13 -263.5790211246 0.105E-02 0.8074970215 0.0248278560 6844.7850
|
|
|
|
|
14 -263.5795418064 0.111E-02 0.8102211347 0.0249296728 7294.7353
|
|
|
|
|
15 -263.5792563631 0.107E-02 0.8077885019 0.0249049345 7770.8760
|
|
|
|
|
17 -263.5799241587 0.111E-02 0.8129644766 0.0249897037 8010.5472
|
|
|
|
|
18 -263.5794685025 0.106E-02 0.8099907659 0.0249221918 8356.8222
|
|
|
|
|
19 -263.5797797753 0.105E-02 0.8122331691 0.0249692664 8879.2940
|
|
|
|
|
20 -263.5795455377 0.102E-02 0.8110290506 0.0249301904 9329.8534
|
|
|
|
|
22 -263.5794448296 0.932E-03 0.8104131472 0.0249099609 9758.7104
|
|
|
|
|
23 -263.5797268787 0.935E-03 0.8120953793 0.0249639730 9862.1416
|
|
|
|
|
24 -263.5798647761 0.905E-03 0.8129034844 0.0249907552 10110.9791
|
|
|
|
|
25 -263.5798159632 0.851E-03 0.8128811647 0.0249717824 10395.3822
|
|
|
|
|
26 -263.5797299820 0.822E-03 0.8122322556 0.0249653114 10412.3421
|
|
|
|
|
27 -263.5797969055 0.793E-03 0.8124360359 0.0249807014 10825.6221
|
|
|
|
|
28 -263.5797171955 0.768E-03 0.8112592723 0.0249863374 11401.6571
|
2020-11-10 09:34:31 +01:00
|
|
|
29 -263.5794692636 0.782E-03 0.8094093371 0.0249513463 11995.0876
|
|
|
|
|
30 -263.5795507270 0.760E-03 0.8102888800 0.0249509225 12252.1480
|
|
|
|
|
31 -263.5794566583 0.741E-03 0.8096990794 0.0249384000 12409.7701
|
|
|
|
|
32 -263.5795870581 0.729E-03 0.8105574276 0.0249583209 12878.2969
|
|
|
|
|
33 -263.5797128873 0.694E-03 0.8113099646 0.0249788189 13071.5142
|
|
|
|
|
34 -263.5795523943 0.692E-03 0.8105280331 0.0249470420 13508.7832
|
|
|
|
|
35 -263.5795836298 0.673E-03 0.8107402360 0.0249490570 13871.8142
|
|
|
|
|
36 -263.5795535939 0.655E-03 0.8104714010 0.0249460174 13974.7865
|
|
|
|
|
37 -263.5797131528 0.656E-03 0.8110434675 0.0249839517 14173.3954
|
|
|
|
|
38 -263.5797561143 0.618E-03 0.8115317900 0.0249807128 14259.0031
|
|
|
|
|
39 -263.5797792343 0.603E-03 0.8119147913 0.0249773099 14495.6842
|
|
|
|
|
40 -263.5799096876 0.602E-03 0.8128594034 0.0249950245 14752.9071
|
|
|
|
|
41 -263.5798265774 0.593E-03 0.8124842678 0.0249764535 15189.6602
|
|
|
|
|
42 -263.5796572047 0.603E-03 0.8114331263 0.0249472267 15527.7193
|
|
|
|
|
43 -263.5794650174 0.610E-03 0.8101816629 0.0249163855 15981.0662
|
|
|
|
|
45 -263.5796078817 0.596E-03 0.8112960126 0.0249314724 16260.9802
|
|
|
|
|
47 -263.5793121285 0.618E-03 0.8088635125 0.0249018022 16715.5019
|
|
|
|
|
48 -263.5792523521 0.608E-03 0.8086422488 0.0248864142 16870.5971
|
|
|
|
|
49 -263.5791937777 0.598E-03 0.8084489167 0.0248711345 17055.9981
|
|
|
|
|
50 -263.5791687627 0.587E-03 0.8082289886 0.0248681544 17307.1811
|
|
|
|
|
51 -263.5793083431 0.592E-03 0.8092131660 0.0248887632 17389.6801
|
|
|
|
|
52 -263.5791627671 0.590E-03 0.8083163686 0.0248660641 17646.6460
|
|
|
|
|
53 -263.5790554835 0.589E-03 0.8076706754 0.0248471721 17712.9342
|
|
|
|
|
54 -263.5789886527 0.581E-03 0.8075305721 0.0248293262 18080.5196
|
|
|
|
|
55 -263.5788986807 0.578E-03 0.8070374829 0.0248117037 18131.4661
|
|
|
|
|
57 -263.5789850973 0.561E-03 0.8074327077 0.0248292423 18205.4751
|
|
|
|
|
58 -263.5791251989 0.569E-03 0.8083068830 0.0248519954 18494.6871
|
|
|
|
|
60 -263.5790930203 0.524E-03 0.8082978814 0.0248399068 18524.3067
|
|
|
|
|
61 -263.5791231005 0.516E-03 0.8085933453 0.0248431612 18607.7391
|
|
|
|
|
62 -263.5790840147 0.509E-03 0.8084155814 0.0248345572 18833.5361
|
|
|
|
|
63 -263.5791011154 0.501E-03 0.8085163822 0.0248375429 19220.0591
|
|
|
|
|
65 -263.5790171131 0.490E-03 0.8078178976 0.0248277143 19224.6171
|
|
|
|
|
67 -263.5791625290 0.487E-03 0.8089128550 0.0248464206 19368.1444
|
|
|
|
|
68 -263.5790868964 0.485E-03 0.8086464906 0.0248282418 19433.0052
|
|
|
|
|
69 -263.5791439829 0.482E-03 0.8090380120 0.0248365067 19716.2154
|
|
|
|
|
71 -263.5792000028 0.475E-03 0.8092169820 0.0248506753 20001.8470
|
|
|
|
|
72 -263.5792371988 0.469E-03 0.8095238248 0.0248544776 20004.8971
|
|
|
|
|
73 -263.5792305276 0.463E-03 0.8095393999 0.0248510591 20225.9231
|
|
|
|
|
74 -263.5793031380 0.462E-03 0.8100269883 0.0248629903 20596.0952
|
|
|
|
|
76 -263.5793896261 0.456E-03 0.8106238269 0.0248749140 20728.6161
|
|
|
|
|
77 -263.5794062910 0.451E-03 0.8107005402 0.0248782164 20973.5383
|
|
|
|
|
78 -263.5793474261 0.449E-03 0.8102931619 0.0248690532 21125.5191
|
|
|
|
|
79 -263.5794020883 0.431E-03 0.8106580761 0.0248766903 21252.0809
|
|
|
|
|
80 -263.5793638073 0.428E-03 0.8103804897 0.0248718490 21527.0751
|
|
|
|
|
81 -263.5793870715 0.423E-03 0.8103842857 0.0248803721 21777.0071
|
|
|
|
|
83 -263.5793718077 0.418E-03 0.8104090201 0.0248737541 21870.6995
|
|
|
|
|
84 -263.5794002125 0.414E-03 0.8106025711 0.0248779628 21976.6210
|
|
|
|
|
85 -263.5794100661 0.409E-03 0.8106260873 0.0248807291 21986.4611
|
|
|
|
|
86 -263.5794315894 0.405E-03 0.8108415671 0.0248825446 22298.8912
|
|
|
|
|
87 -263.5794690710 0.402E-03 0.8110815320 0.0248888032 22445.6751
|
|
|
|
|
88 -263.5794644088 0.397E-03 0.8110348574 0.0248890942 22586.9483
|
|
|
|
|
90 -263.5794714796 0.384E-03 0.8111736912 0.0248861376 22748.1184
|
|
|
|
|
91 -263.5794509461 0.380E-03 0.8111348055 0.0248797733 22975.0752
|
|
|
|
|
92 -263.5794779693 0.377E-03 0.8113475722 0.0248826881 23188.7921
|
|
|
|
|
94 -263.5794543500 0.369E-03 0.8113143342 0.0248757682 23349.7031
|
|
|
|
|
96 -263.5794590164 0.358E-03 0.8114258125 0.0248733119 23552.0191
|
|
|
|
|
97 -263.5794013671 0.359E-03 0.8110998660 0.0248625628 23673.6113
|
|
|
|
|
100 -263.5793753449 0.349E-03 0.8107973377 0.0248618847 23744.6121
|
|
|
|
|
101 -263.5793575845 0.346E-03 0.8107030125 0.0248590142 23999.6660
|
|
|
|
|
103 -263.5793482346 0.340E-03 0.8106914834 0.0248565099 24253.7162
|
|
|
|
|
104 -263.5793453893 0.337E-03 0.8107204978 0.0248550382 24449.5061
|
|
|
|
|
105 -263.5793426378 0.333E-03 0.8107028013 0.0248544522 24675.3811
|
|
|
|
|
107 -263.5793520723 0.325E-03 0.8107782113 0.0248546594 24697.5671
|
|
|
|
|
108 -263.5793272821 0.323E-03 0.8106902417 0.0248493676 24856.6769
|
|
|
|
|
109 -263.5792865778 0.322E-03 0.8104295971 0.0248427304 24944.4944
|
|
|
|
|
111 -263.5792241851 0.321E-03 0.8100729942 0.0248319782 25139.8965
|
|
|
|
|
113 -263.5792956055 0.320E-03 0.8104487495 0.0248447876 25459.5451
|
|
|
|
|
115 -263.5793678425 0.319E-03 0.8110342521 0.0248522925 25742.4701
|
|
|
|
|
117 -263.5794051910 0.317E-03 0.8113070758 0.0248579481 25825.1132
|
|
|
|
|
119 -263.5794354332 0.312E-03 0.8115424881 0.0248621230 25912.0973
|
|
|
|
|
120 -263.5794393565 0.310E-03 0.8115272017 0.0248636848 26097.1941
|
|
|
|
|
122 -263.5794247912 0.305E-03 0.8114710122 0.0248607293 26202.1030
|
|
|
|
|
123 -263.5794582218 0.304E-03 0.8116100099 0.0248682829 26560.5111
|
|
|
|
|
124 -263.5794328095 0.303E-03 0.8114022484 0.0248653442 26730.7714
|
|
|
|
|
125 -263.5795170553 0.312E-03 0.8118260055 0.0248816214 26965.6761
|
|
|
|
|
126 -263.5794768638 0.312E-03 0.8116007416 0.0248742918 27116.8871
|
|
|
|
|
127 -263.5794868056 0.310E-03 0.8116936766 0.0248745581 27259.9460
|
|
|
|
|
129 -263.5794531615 0.306E-03 0.8114128272 0.0248707034 27527.9358
|
|
|
|
|
131 -263.5794907909 0.304E-03 0.8119157813 0.0248683805 27616.0131
|
|
|
|
|
133 -263.5795259331 0.300E-03 0.8121682419 0.0248726555 27685.5552
|
|
|
|
|
134 -263.5795299025 0.298E-03 0.8120918002 0.0248765086 27851.6741
|
|
|
|
|
136 -263.5795550292 0.294E-03 0.8122759286 0.0248804034 27852.8142
|
|
|
|
|
137 -263.5795356730 0.293E-03 0.8121944111 0.0248762466 28183.3950
|
|
|
|
|
138 -263.5795209321 0.291E-03 0.8121138879 0.0248735783 28453.6871
|
|
|
|
|
142 -263.5795684748 0.280E-03 0.8123465215 0.0248825113 28559.5711
|
|
|
|
|
143 -263.5795979301 0.280E-03 0.8124965879 0.0248883909 28722.2501
|
|
|
|
|
144 -263.5795959952 0.278E-03 0.8125645856 0.0248861319 28975.8705
|
|
|
|
|
147 -263.5795673192 0.277E-03 0.8124784633 0.0248788225 29171.2601
|
|
|
|
|
148 -263.5795642677 0.276E-03 0.8124730767 0.0248776560 29185.8593
|
|
|
|
|
149 -263.5795847157 0.274E-03 0.8126805699 0.0248790109 29253.9058
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.700558 GB ] [ VIRT MEM : 26.027325 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 98691.467066 s ] [ CPU TIME: 6910900.399046 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20958289
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.700558 GB ] [ VIRT MEM : 26.027325 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 98691.514170 s ] [ CPU TIME: 6910900.445483 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20958289
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8432793153441739
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20971520
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.44103915
|
|
|
|
|
# PT2 -0.13854556 0.00027448
|
|
|
|
|
# rPT2 -0.13518236 0.00026781
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57958472 0.00027448
|
|
|
|
|
# E+rPT2 -263.57622151 0.00026781
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20971520
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 7.016544514536804E-003
|
|
|
|
|
E = -263.441039152704
|
|
|
|
|
Variance = 0.812680569851724
|
|
|
|
|
PT norm = 0.157730817857804
|
|
|
|
|
PT2 = -0.138545562968998
|
|
|
|
|
rPT2 = -0.135182359571449
|
|
|
|
|
E+PT2 = -263.579584715673 +/- 2.744762064601257E-004
|
|
|
|
|
E+rPT2 = -263.576221512275 +/- 2.678132770213857E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.54074660631
|
|
|
|
|
Vee = 296.732937561657
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.115229670501
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1375 -263.59060822
|
|
|
|
|
-0.1386 -263.60980412
|
|
|
|
|
-0.1402 -263.60851645
|
|
|
|
|
-0.1414 -263.61053075
|
|
|
|
|
-0.1446 -263.61308029
|
|
|
|
|
-0.1519 -263.61313459
|
|
|
|
|
-0.1685 -263.61472588
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 3025660
|
|
|
|
|
* Number of unique alpha determinants 3083816
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 25.186810 GB ] [ VIRT MEM : 34.754776 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 108671.250146 s ] [ CPU TIME: 7589066.939810 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 41943040
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 64.73519567027688
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4410391529 0.007017 0.886E-03
|
|
|
|
|
2 -263.4452743480 0.008495 0.566E-04
|
|
|
|
|
3 -263.4453654382 0.008577 0.110E-04
|
|
|
|
|
4 -263.4453802767 0.008639 0.347E-06
|
|
|
|
|
5 -263.4453814615 0.008649 0.701E-07
|
|
|
|
|
6 -263.4453816080 0.008648 0.127E-07
|
|
|
|
|
7 -263.4453816446 0.008647 0.214E-08
|
|
|
|
|
8 -263.4453816521 0.008647 0.394E-09
|
|
|
|
|
9 -263.4453816533 0.008647 0.642E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 63.930397 GB ] [ VIRT MEM : 82.856171 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 197428.162365 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.867905 GB ] [ VIRT MEM : 34.416210 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 197432.120960 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4453816533453
|
|
|
|
|
* S^2 of state 1 0.8647023235895541E-02
|
|
|
|
|
* Saved determinants 41943040
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.536186 GB ] [ VIRT MEM : 27.879402 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 198015.081576 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41916380
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.536186 GB ] [ VIRT MEM : 27.879402 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 198015.171894 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41916380
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* PT2 Energy denominator -263.4453816533453
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.037060 GB ] [ VIRT MEM : 35.383648 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 198054.753229 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41916380
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.037060 GB ] [ VIRT MEM : 35.383648 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 198054.840494 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41916380
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* Number of tasks 43626060
|
|
|
|
|
* Number of fragmented tasks 29102
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 36.89274547472596
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5810112516 0.211E-02 0.8040469179 0.0240934565 4257.2444
|
|
|
|
|
4 -263.5810341901 0.145E-02 0.8027202234 0.0241470816 5264.4053
|
|
|
|
|
5 -263.5810131471 0.110E-02 0.8024948518 0.0241572274 6173.2343
|
|
|
|
|
6 -263.5814961621 0.102E-02 0.8057371755 0.0242445773 7141.2127
|
|
|
|
|
7 -263.5826031002 0.144E-02 0.8126614816 0.0244046508 8035.5087
|
|
|
|
|
8 -263.5820635682 0.134E-02 0.8101315387 0.0243119984 9029.2258
|
|
|
|
|
9 -263.5812964305 0.141E-02 0.8031358712 0.0242540813 10130.2692
|
|
|
|
|
10 -263.5810624402 0.128E-02 0.8008226881 0.0242451657 10366.4789
|
|
|
|
|
11 -263.5812078165 0.117E-02 0.8015556822 0.0242651260 10844.5520
|
|
|
|
|
12 -263.5815451819 0.113E-02 0.8032187843 0.0243274374 11582.8094
|
|
|
|
|
13 -263.5811699582 0.110E-02 0.8012099462 0.0242548098 12183.2816
|
|
|
|
|
14 -263.5812572645 0.102E-02 0.8018658980 0.0242618224 13000.2995
|
|
|
|
|
15 -263.5813710962 0.960E-03 0.8019015369 0.0243013414 13687.1689
|
|
|
|
|
16 -263.5809720809 0.984E-03 0.7987909892 0.0242556828 14057.2682
|
|
|
|
|
17 -263.5807711886 0.949E-03 0.7967475160 0.0242451440 14092.7648
|
|
|
|
|
18 -263.5807645376 0.894E-03 0.7970423733 0.0242370611 14844.9008
|
|
|
|
|
19 -263.5805295656 0.878E-03 0.7957178949 0.0241992045 15695.8132
|
|
|
|
|
20 -263.5806545747 0.842E-03 0.7967638425 0.0242138982 16549.8378
|
|
|
|
|
21 -263.5807173843 0.803E-03 0.7972135354 0.0242204790 16931.6109
|
|
|
|
|
22 -263.5807072124 0.765E-03 0.7975181210 0.0242069651 17140.8665
|
|
|
|
|
23 -263.5805773906 0.742E-03 0.7967069055 0.0241900996 17441.1544
|
|
|
|
|
24 -263.5805545056 0.711E-03 0.7966980850 0.0241805461 17952.6352
|
|
|
|
|
25 -263.5806174872 0.624E-03 0.7967539250 0.0241960111 18282.5541
|
|
|
|
|
26 -263.5802828268 0.688E-03 0.7946477497 0.0241397780 18497.8645
|
|
|
|
|
27 -263.5803440987 0.665E-03 0.7950617109 0.0241500437 19327.4976
|
|
|
|
|
28 -263.5803736758 0.641E-03 0.7952509522 0.0241532577 20034.5368
|
|
|
|
|
29 -263.5806315599 0.671E-03 0.7964655121 0.0242070232 20823.0479
|
|
|
|
|
30 -263.5805231974 0.657E-03 0.7958041849 0.0241901016 21655.9748
|
|
|
|
|
31 -263.5803931895 0.649E-03 0.7955107461 0.0241543279 21944.7630
|
|
|
|
|
32 -263.5802368608 0.647E-03 0.7948491074 0.0241166786 22620.5250
|
|
|
|
|
33 -263.5802124316 0.619E-03 0.7945295165 0.0241168002 22921.6700
|
|
|
|
|
34 -263.5801413811 0.604E-03 0.7940992593 0.0241058633 23734.5079
|
|
|
|
|
35 -263.5801631851 0.587E-03 0.7943397766 0.0241053864 24124.3899
|
|
|
|
|
36 -263.5800531714 0.581E-03 0.7933152129 0.0240953460 24561.5073
|
|
|
|
|
37 -263.5802697312 0.606E-03 0.7944141007 0.0241375527 24811.5592
|
|
|
|
|
38 -263.5805441418 0.625E-03 0.7961807601 0.0241870994 25057.9685
|
|
|
|
|
39 -263.5807397099 0.640E-03 0.7972997975 0.0242206074 25323.1261
|
|
|
|
|
40 -263.5808897531 0.642E-03 0.7978025213 0.0242576247 25743.0509
|
|
|
|
|
41 -263.5810024067 0.636E-03 0.7987797571 0.0242675004 26453.1439
|
|
|
|
|
42 -263.5810601372 0.601E-03 0.7989386282 0.0242833939 27195.8859
|
|
|
|
|
43 -263.5811059590 0.589E-03 0.7990771223 0.0242946309 27868.3318
|
|
|
|
|
44 -263.5811782617 0.580E-03 0.7994645802 0.0243079034 28025.2589
|
|
|
|
|
45 -263.5812138312 0.568E-03 0.7995891538 0.0243157862 28513.5141
|
|
|
|
|
46 -263.5810897679 0.552E-03 0.7989312219 0.0242914512 28547.6729
|
|
|
|
|
47 -263.5810212705 0.545E-03 0.7987419592 0.0242766475 29214.9367
|
|
|
|
|
48 -263.5809518281 0.538E-03 0.7982808730 0.0242659877 29514.2211
|
|
|
|
|
49 -263.5808742427 0.533E-03 0.7979755845 0.0242487767 29792.7388
|
|
|
|
|
50 -263.5808835659 0.522E-03 0.7979550829 0.0242509225 30321.9470
|
|
|
|
|
51 -263.5809361333 0.514E-03 0.7984913032 0.0242497288 30820.9332
|
|
|
|
|
52 -263.5808426369 0.513E-03 0.7981327066 0.0242310272 31219.6404
|
|
|
|
|
53 -263.5808650973 0.503E-03 0.7982320366 0.0242343780 31412.2633
|
|
|
|
|
54 -263.5808867349 0.494E-03 0.7983202618 0.0242375446 31797.1420
|
|
|
|
|
55 -263.5808875422 0.485E-03 0.7982303909 0.0242403004 32182.6135
|
|
|
|
|
56 -263.5808070120 0.483E-03 0.7977898509 0.0242245516 32575.4127
|
|
|
|
|
58 -263.5806854269 0.441E-03 0.7972707929 0.0241966183 32859.0648
|
|
|
|
|
59 -263.5806662641 0.434E-03 0.7972662481 0.0241901323 33115.4839
|
|
|
|
|
60 -263.5807452102 0.434E-03 0.7979191094 0.0241988690 33228.2653
|
|
|
|
|
61 -263.5807103908 0.429E-03 0.7978237709 0.0241900034 33502.8225
|
|
|
|
|
62 -263.5807501234 0.423E-03 0.7979666517 0.0241989141 33796.1036
|
|
|
|
|
63 -263.5807453513 0.417E-03 0.7975513816 0.0242079285 34289.2650
|
|
|
|
|
64 -263.5807290192 0.410E-03 0.7972605599 0.0242107742 34530.0628
|
|
|
|
|
67 -263.5806380364 0.409E-03 0.7964033847 0.0242020701 34711.3929
|
|
|
|
|
68 -263.5805768231 0.407E-03 0.7959532746 0.0241941121 35011.0014
|
|
|
|
|
69 -263.5806193360 0.403E-03 0.7960095863 0.0242070256 35273.8800
|
|
|
|
|
70 -263.5805859412 0.399E-03 0.7957390346 0.0242022528 35563.8921
|
|
|
|
|
71 -263.5805981052 0.394E-03 0.7958256385 0.0242048297 35843.1910
|
|
|
|
|
72 -263.5806062218 0.388E-03 0.7958770553 0.0242056124 36064.9032
|
|
|
|
|
73 -263.5805689996 0.383E-03 0.7957816320 0.0241955484 36128.1233
|
|
|
|
|
74 -263.5804835618 0.388E-03 0.7950671713 0.0241855796 36676.8832
|
|
|
|
|
75 -263.5804482609 0.384E-03 0.7949192621 0.0241773038 36931.4504
|
|
|
|
|
76 -263.5804834120 0.381E-03 0.7953156572 0.0241797151 37198.7229
|
|
|
|
|
77 -263.5805160011 0.377E-03 0.7954082226 0.0241879182 37612.3971
|
|
|
|
|
78 -263.5804783572 0.374E-03 0.7951289407 0.0241823065 38010.5014
|
|
|
|
|
79 -263.5804805152 0.369E-03 0.7952485004 0.0241794766 38179.4240
|
|
|
|
|
80 -263.5805308330 0.368E-03 0.7956269616 0.0241872424 38590.3037
|
|
|
|
|
81 -263.5805343431 0.364E-03 0.7955756286 0.0241900134 38861.7640
|
|
|
|
|
82 -263.5805456217 0.359E-03 0.7956829307 0.0241916927 39175.2982
|
|
|
|
|
83 -263.5805359845 0.355E-03 0.7956536020 0.0241888389 39302.2570
|
|
|
|
|
84 -263.5805544972 0.353E-03 0.7958187100 0.0241904332 39520.6059
|
|
|
|
|
85 -263.5806177262 0.355E-03 0.7961531518 0.0242020625 39797.5634
|
|
|
|
|
86 -263.5805706813 0.354E-03 0.7958170612 0.0241951067 40147.3171
|
|
|
|
|
87 -263.5805917183 0.350E-03 0.7960281857 0.0241964787 40473.0039
|
|
|
|
|
88 -263.5806734775 0.356E-03 0.7964480033 0.0242123496 40566.4729
|
|
|
|
|
89 -263.5806532690 0.352E-03 0.7962784981 0.0242099209 40746.3960
|
|
|
|
|
90 -263.5805830097 0.356E-03 0.7958847390 0.0241977354 41005.9365
|
|
|
|
|
91 -263.5807295682 0.354E-03 0.7968243546 0.0242214642 41300.1749
|
|
|
|
|
92 -263.5807711393 0.353E-03 0.7971282416 0.0242271038 41656.0769
|
|
|
|
|
93 -263.5807308720 0.351E-03 0.7968322157 0.0242206975 41662.5659
|
|
|
|
|
94 -263.5806402005 0.359E-03 0.7961788255 0.0242084931 42092.7302
|
|
|
|
|
96 -263.5808899685 0.417E-03 0.7977958368 0.0242485372 42271.1989
|
|
|
|
|
97 -263.5808987822 0.413E-03 0.7979711815 0.0242471041 42575.5105
|
|
|
|
|
98 -263.5809218471 0.409E-03 0.7980178490 0.0242533383 42695.2479
|
|
|
|
|
99 -263.5809078111 0.405E-03 0.7979809437 0.0242492277 42758.0595
|
|
|
|
|
100 -263.5808948301 0.401E-03 0.7980006501 0.0242438001 42868.8519
|
|
|
|
|
101 -263.5809281540 0.399E-03 0.7982709589 0.0242480049 42997.0661
|
|
|
|
|
102 -263.5809127910 0.395E-03 0.7982351862 0.0242440866 43140.1963
|
|
|
|
|
103 -263.5809513703 0.393E-03 0.7985499282 0.0242488155 43433.2003
|
|
|
|
|
104 -263.5808657397 0.383E-03 0.7980035249 0.0242350776 43885.2966
|
|
|
|
|
105 -263.5809261856 0.384E-03 0.7983856583 0.0242450220 44139.7271
|
|
|
|
|
106 -263.5808846851 0.382E-03 0.7981724003 0.0242365724 44355.2789
|
|
|
|
|
107 -263.5808830997 0.379E-03 0.7981831660 0.0242357006 44388.4339
|
|
|
|
|
108 -263.5808873271 0.375E-03 0.7982627603 0.0242351211 44511.7250
|
|
|
|
|
109 -263.5808824808 0.372E-03 0.7983214556 0.0242317020 44546.3703
|
|
|
|
|
110 -263.5808588955 0.369E-03 0.7981872683 0.0242281084 44719.7749
|
|
|
|
|
111 -263.5808755486 0.366E-03 0.7982426876 0.0242320122 44946.6789
|
|
|
|
|
112 -263.5808421590 0.365E-03 0.7980272378 0.0242268042 45164.5781
|
|
|
|
|
113 -263.5808593743 0.362E-03 0.7980961661 0.0242304757 45263.3044
|
|
|
|
|
114 -263.5808577961 0.359E-03 0.7981112347 0.0242294981 45533.0613
|
|
|
|
|
115 -263.5808558579 0.355E-03 0.7981063633 0.0242290495 45965.6750
|
|
|
|
|
118 -263.5808688130 0.353E-03 0.7981274878 0.0242328802 46007.5036
|
|
|
|
|
119 -263.5807808304 0.352E-03 0.7974711402 0.0242228282 46419.5558
|
|
|
|
|
120 -263.5807600499 0.349E-03 0.7973025993 0.0242194360 46502.5151
|
|
|
|
|
121 -263.5807816050 0.347E-03 0.7974836844 0.0242216405 46687.8584
|
|
|
|
|
122 -263.5807602814 0.345E-03 0.7974449945 0.0242162976 46779.9650
|
2020-11-12 11:07:54 +01:00
|
|
|
123 -263.5807528638 0.342E-03 0.7973295309 0.0242169462 47151.3900
|
|
|
|
|
124 -263.5807463631 0.339E-03 0.7973240050 0.0242149009 47576.3580
|
|
|
|
|
125 -263.5807441447 0.337E-03 0.7971834824 0.0242175227 47857.6630
|
|
|
|
|
126 -263.5807561369 0.334E-03 0.7972871244 0.0242184129 48256.2769
|
|
|
|
|
127 -263.5807579767 0.332E-03 0.7972825016 0.0242191028 48439.2471
|
|
|
|
|
128 -263.5807742161 0.329E-03 0.7973570970 0.0242220368 48689.6129
|
|
|
|
|
129 -263.5807670730 0.327E-03 0.7973123190 0.0242213026 48949.0119
|
|
|
|
|
131 -263.5806901343 0.330E-03 0.7968016097 0.0242100966 49127.9639
|
|
|
|
|
132 -263.5807428313 0.332E-03 0.7971570430 0.0242178140 49379.2441
|
|
|
|
|
134 -263.5807233153 0.328E-03 0.7970826158 0.0242136088 49603.7899
|
|
|
|
|
135 -263.5807586030 0.328E-03 0.7972422097 0.0242209198 49713.0790
|
|
|
|
|
136 -263.5807197754 0.327E-03 0.7969939528 0.0242146349 49926.6558
|
|
|
|
|
137 -263.5807404975 0.326E-03 0.7970607791 0.0242192537 50270.7281
|
|
|
|
|
138 -263.5807423286 0.323E-03 0.7971409865 0.0242182001 50522.3572
|
|
|
|
|
139 -263.5807158010 0.322E-03 0.7969903293 0.0242134501 50804.3219
|
|
|
|
|
140 -263.5807023968 0.313E-03 0.7969198929 0.0242107538 50842.9509
|
|
|
|
|
142 -263.5807095902 0.310E-03 0.7969578872 0.0242116301 50938.0176
|
|
|
|
|
143 -263.5807059418 0.308E-03 0.7969191421 0.0242115188 51225.9319
|
|
|
|
|
144 -263.5806957756 0.306E-03 0.7968339055 0.0242105482 51411.9633
|
|
|
|
|
145 -263.5806766251 0.304E-03 0.7967222301 0.0242067907 51660.8660
|
|
|
|
|
146 -263.5806805855 0.302E-03 0.7967061796 0.0242082235 51743.7679
|
|
|
|
|
147 -263.5806933024 0.300E-03 0.7967570244 0.0242108481 51943.8823
|
|
|
|
|
148 -263.5806724653 0.299E-03 0.7966231220 0.0242071894 52220.7915
|
|
|
|
|
149 -263.5806645034 0.297E-03 0.7966485383 0.0242044423 52340.1750
|
|
|
|
|
150 -263.5806044185 0.300E-03 0.7961928465 0.0241970662 52504.5769
|
|
|
|
|
151 -263.5805951977 0.298E-03 0.7961482184 0.0241951404 52572.7560
|
|
|
|
|
152 -263.5805786254 0.297E-03 0.7961085082 0.0241905593 52885.9028
|
|
|
|
|
153 -263.5805977395 0.295E-03 0.7961335119 0.0241959172 53130.6179
|
|
|
|
|
154 -263.5805662306 0.295E-03 0.7959054458 0.0241918296 53369.2560
|
|
|
|
|
155 -263.5805422551 0.294E-03 0.7957332870 0.0241884299 53658.4701
|
|
|
|
|
156 -263.5805817744 0.295E-03 0.7959710070 0.0241948616 53784.0161
|
|
|
|
|
157 -263.5805997027 0.294E-03 0.7960857224 0.0241977821 53928.6678
|
|
|
|
|
158 -263.5805982565 0.292E-03 0.7960655445 0.0241977381 54152.4589
|
|
|
|
|
159 -263.5806139326 0.290E-03 0.7961594604 0.0242001116 54330.8030
|
|
|
|
|
160 -263.5806651389 0.285E-03 0.7965250445 0.0242073254 54565.5919
|
|
|
|
|
161 -263.5806560966 0.283E-03 0.7963967397 0.0242075059 54814.2348
|
|
|
|
|
163 -263.5806372919 0.281E-03 0.7963348687 0.0242030843 55072.7148
|
|
|
|
|
165 -263.5806445590 0.277E-03 0.7963782797 0.0242039920 55259.3153
|
|
|
|
|
166 -263.5806241783 0.276E-03 0.7962627575 0.0242001016 55433.6029
|
|
|
|
|
167 -263.5806286374 0.275E-03 0.7962543337 0.0242022271 55557.6448
|
|
|
|
|
168 -263.5806013049 0.275E-03 0.7961135368 0.0241973403 55690.3790
|
|
|
|
|
169 -263.5805838092 0.273E-03 0.7960577574 0.0241933944 55846.3671
|
|
|
|
|
170 -263.5805909273 0.272E-03 0.7960800728 0.0241951680 56063.3729
|
|
|
|
|
171 -263.5805841655 0.270E-03 0.7960556197 0.0241937432 56246.9779
|
|
|
|
|
172 -263.5805514501 0.271E-03 0.7958417044 0.0241883139 56513.1869
|
|
|
|
|
173 -263.5806249460 0.268E-03 0.7962762249 0.0242008568 56682.4567
|
|
|
|
|
174 -263.5806015761 0.267E-03 0.7960850239 0.0241985744 56794.0179
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.331238 GB ] [ VIRT MEM : 35.931080 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 255009.003246 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41916380
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.331238 GB ] [ VIRT MEM : 35.931080 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 255009.091631 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41916380
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8471496401889480
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 41943040
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.44538165
|
|
|
|
|
# PT2 -0.13521992 0.00026722
|
|
|
|
|
# rPT2 -0.13202510 0.00026091
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.58060158 0.00026722
|
|
|
|
|
# E+rPT2 -263.57740676 0.00026091
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 41943040
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 8.647023235895541E-003
|
|
|
|
|
E = -263.445381653345
|
|
|
|
|
Variance = 0.796085023865179
|
|
|
|
|
PT norm = 0.155558909877652
|
|
|
|
|
PT2 = -0.135219922798416
|
|
|
|
|
rPT2 = -0.132025103503042
|
|
|
|
|
E+PT2 = -263.580601576144 +/- 2.672230613840836E-004
|
|
|
|
|
E+rPT2 = -263.577406756848 +/- 2.609094252348346E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.54287270855
|
|
|
|
|
Vee = 296.722884774046
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.123066059706
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1352 -263.62696943
|
|
|
|
|
-0.1375 -263.61267950
|
|
|
|
|
-0.1386 -263.61645084
|
|
|
|
|
-0.1402 -263.61432572
|
|
|
|
|
-0.1414 -263.61429940
|
|
|
|
|
-0.1446 -263.61473156
|
|
|
|
|
-0.1519 -263.61396071
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 4556957
|
|
|
|
|
* Number of unique alpha determinants 4607649
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 46.115498 GB ] [ VIRT MEM : 58.053070 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 296220.637240 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 83886080
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 124.8618348613381
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4453816537 0.008647 0.178E-02
|
|
|
|
|
2 -263.4537690981 0.011079 0.199E-03
|
|
|
|
|
3 -263.4540177634 0.011259 0.265E-04
|
2020-11-16 09:46:09 +01:00
|
|
|
4 -263.4540627302 0.011404 0.128E-05
|
|
|
|
|
5 -263.4540671148 0.011420 0.296E-06
|
|
|
|
|
6 -263.4540677817 0.011422 0.586E-07
|
|
|
|
|
7 -263.4540679434 0.011422 0.986E-08
|
|
|
|
|
8 -263.4540679775 0.011422 0.186E-08
|
|
|
|
|
9 -263.4540679831 0.011423 0.294E-09
|
|
|
|
|
10 -263.4540679840 0.011423 0.550E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 127.040791 GB ] [ VIRT MEM : 153.960716 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 698196.827555 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 45.166000 GB ] [ VIRT MEM : 57.083256 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 698204.667774 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4540679840355
|
|
|
|
|
* S^2 of state 1 0.1142275864292867E-01
|
|
|
|
|
* Saved determinants 83886080
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 42.886066 GB ] [ VIRT MEM : 47.621998 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 699378.041506 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 83841375
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 42.886066 GB ] [ VIRT MEM : 47.621998 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 699378.226694 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 83841375
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* PT2 Energy denominator -263.4540679840355
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 57.262531 GB ] [ VIRT MEM : 62.000252 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 699452.570073 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 83841375
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 57.262531 GB ] [ VIRT MEM : 62.000252 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 699452.751785 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 83841375
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* Number of tasks 85549967
|
|
|
|
|
* Number of fragmented tasks 29784
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 41.15319426450878
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5812750315 0.236E-02 0.7587469699 0.0224582087 8028.6906
|
|
|
|
|
4 -263.5806050916 0.174E-02 0.7549404261 0.0223387565 9846.8177
|
|
|
|
|
5 -263.5812030967 0.145E-02 0.7597189876 0.0224187364 11559.9940
|
|
|
|
|
6 -263.5805855563 0.134E-02 0.7550246297 0.0223378524 13539.2058
|
|
|
|
|
7 -263.5806858535 0.113E-02 0.7558392997 0.0223687730 15470.1788
|
|
|
|
|
8 -263.5804896882 0.968E-03 0.7539207894 0.0223711881 17369.3822
|
|
|
|
|
9 -263.5811393229 0.105E-02 0.7576558950 0.0224817597 19156.8100
|
|
|
|
|
10 -263.5812524686 0.943E-03 0.7576690571 0.0225186876 19754.1481
|
|
|
|
|
11 -263.5810212651 0.883E-03 0.7557448300 0.0225027782 20447.9299
|
|
|
|
|
12 -263.5817613407 0.116E-02 0.7604047167 0.0226188030 21972.9771
|
|
|
|
|
13 -263.5816883656 0.106E-02 0.7603324149 0.0225994418 23030.9006
|
|
|
|
|
14 -263.5815796782 0.990E-03 0.7590880391 0.0225934471 24645.4439
|
|
|
|
|
15 -263.5813314504 0.954E-03 0.7572533366 0.0225596948 25976.5067
|
|
|
|
|
16 -263.5814545654 0.900E-03 0.7575516097 0.0225872208 26214.3283
|
|
|
|
|
17 -263.5815815349 0.822E-03 0.7577495069 0.0226337417 26755.5696
|
|
|
|
|
18 -263.5815576320 0.775E-03 0.7578768612 0.0226270249 27982.2958
|
|
|
|
|
19 -263.5812590962 0.792E-03 0.7560998805 0.0225740777 29674.0999
|
|
|
|
|
20 -263.5815104381 0.793E-03 0.7575677698 0.0226180506 31219.3799
|
|
|
|
|
21 -263.5814254547 0.759E-03 0.7571683741 0.0226044776 31498.1792
|
|
|
|
|
22 -263.5815472737 0.733E-03 0.7582800149 0.0226144899 32651.9335
|
|
|
|
|
23 -263.5816080614 0.703E-03 0.7587244996 0.0226263343 33160.1658
|
|
|
|
|
24 -263.5815575526 0.675E-03 0.7581672445 0.0226221837 34481.9281
|
|
|
|
|
25 -263.5815030728 0.649E-03 0.7577592078 0.0226182375 35219.9672
|
|
|
|
|
26 -263.5813701641 0.638E-03 0.7570926865 0.0225950245 35556.2640
|
|
|
|
|
27 -263.5811191646 0.664E-03 0.7556930503 0.0225462067 37059.5466
|
|
|
|
|
28 -263.5810929248 0.640E-03 0.7551908206 0.0225531727 38606.5516
|
|
|
|
|
29 -263.5811828575 0.624E-03 0.7560167161 0.0225577298 39953.3629
|
|
|
|
|
30 -263.5813407796 0.623E-03 0.7568699324 0.0225874807 41403.5781
|
|
|
|
|
31 -263.5813585732 0.568E-03 0.7569504307 0.0225923755 41855.2054
|
|
|
|
|
32 -263.5813034623 0.553E-03 0.7565518443 0.0225831656 43217.1998
|
|
|
|
|
33 -263.5813827634 0.542E-03 0.7567085687 0.0226045416 44014.1019
|
|
|
|
|
34 -263.5814598673 0.531E-03 0.7574453135 0.0226088439 45556.5749
|
|
|
|
|
35 -263.5814879597 0.516E-03 0.7577293669 0.0226101226 46124.7441
|
|
|
|
|
36 -263.5813577390 0.499E-03 0.7568248664 0.0225911187 46961.6863
|
|
|
|
|
37 -263.5814456687 0.493E-03 0.7575611055 0.0226008048 47199.1717
|
|
|
|
|
38 -263.5812810984 0.508E-03 0.7562484104 0.0225814674 47643.2145
|
|
|
|
|
39 -263.5813421343 0.498E-03 0.7568485515 0.0225845625 48495.5894
|
|
|
|
|
40 -263.5813848876 0.488E-03 0.7571288978 0.0225909549 49189.2910
|
|
|
|
|
41 -263.5815144671 0.489E-03 0.7580676595 0.0226073303 50279.8541
|
|
|
|
|
42 -263.5817047652 0.514E-03 0.7592081445 0.0226393092 51651.9716
|
|
|
|
|
43 -263.5816738468 0.503E-03 0.7592582020 0.0226281792 53088.4892
|
|
|
|
|
44 -263.5817724398 0.501E-03 0.7598288359 0.0226443551 53360.0969
|
|
|
|
|
45 -263.5817050929 0.494E-03 0.7593116833 0.0226347658 53867.0011
|
|
|
|
|
46 -263.5816157668 0.492E-03 0.7586880271 0.0226218396 54081.4120
|
|
|
|
|
47 -263.5817446386 0.499E-03 0.7595570303 0.0226407067 55322.0308
|
|
|
|
|
48 -263.5818249025 0.495E-03 0.7601170137 0.0226524484 55854.7268
|
|
|
|
|
49 -263.5817821395 0.486E-03 0.7599136260 0.0226421500 56332.4361
|
|
|
|
|
50 -263.5817988742 0.477E-03 0.7599819927 0.0226445761 57220.6989
|
|
|
|
|
51 -263.5817803503 0.468E-03 0.7598127995 0.0226433372 58082.0522
|
|
|
|
|
52 -263.5816294227 0.491E-03 0.7590800114 0.0226119819 58596.5029
|
|
|
|
|
53 -263.5816003367 0.482E-03 0.7588794965 0.0226070805 58942.3057
|
|
|
|
|
54 -263.5815696794 0.474E-03 0.7588301380 0.0225983273 59507.0414
|
|
|
|
|
55 -263.5815584786 0.466E-03 0.7584227628 0.0226070227 60181.3708
|
|
|
|
|
56 -263.5815776971 0.458E-03 0.7585339488 0.0226093559 60539.7579
|
|
|
|
|
57 -263.5815660499 0.450E-03 0.7583552908 0.0226104776 60838.1758
|
|
|
|
|
58 -263.5814510439 0.437E-03 0.7575851055 0.0225914413 61558.2179
|
|
|
|
|
59 -263.5815361999 0.438E-03 0.7581800991 0.0226037960 61876.8693
|
|
|
|
|
60 -263.5815962253 0.434E-03 0.7583144216 0.0226192654 62087.4813
|
|
|
|
|
61 -263.5815448416 0.430E-03 0.7579894298 0.0226114649 62423.9540
|
|
|
|
|
62 -263.5815994885 0.427E-03 0.7582033520 0.0226236602 62842.0928
|
|
|
|
|
63 -263.5816744215 0.427E-03 0.7588140997 0.0226328596 63746.3346
|
|
|
|
|
64 -263.5816966246 0.421E-03 0.7591122260 0.0226325340 63971.1219
|
|
|
|
|
65 -263.5816897391 0.414E-03 0.7592312961 0.0226290331 64147.8096
|
|
|
|
|
66 -263.5816699856 0.398E-03 0.7588351113 0.0226351321 64165.6095
|
2020-11-16 13:46:57 +01:00
|
|
|
67 -263.5816921937 0.393E-03 0.7590685455 0.0226361599 64543.5800
|
|
|
|
|
68 -263.5816602162 0.388E-03 0.7588805794 0.0226295458 65215.7819
|
|
|
|
|
69 -263.5816381223 0.383E-03 0.7588222925 0.0226232834 65884.7034
|
|
|
|
|
70 -263.5816321968 0.378E-03 0.7586215320 0.0226263382 66066.4459
|
|
|
|
|
71 -263.5816711264 0.375E-03 0.7588372911 0.0226341957 66911.8171
|
|
|
|
|
72 -263.5816665698 0.369E-03 0.7587740374 0.0226341622 67250.5900
|
|
|
|
|
73 -263.5816973301 0.369E-03 0.7590266176 0.0226361525 67460.8561
|
|
|
|
|
74 -263.5817115549 0.364E-03 0.7591516279 0.0226379596 68447.2989
|
|
|
|
|
75 -263.5817067929 0.359E-03 0.7591970057 0.0226346161 68745.8340
|
|
|
|
|
76 -263.5817554702 0.357E-03 0.7596740129 0.0226376795 69052.5910
|
|
|
|
|
77 -263.5817022590 0.357E-03 0.7592730515 0.0226300662 69878.9781
|
|
|
|
|
78 -263.5817482785 0.355E-03 0.7596789990 0.0226337588 70615.3389
|
|
|
|
|
79 -263.5817785237 0.352E-03 0.7599299534 0.0226375841 70955.2369
|
|
|
|
|
80 -263.5817116467 0.354E-03 0.7595274143 0.0226261552 71679.4581
|
|
|
|
|
81 -263.5816334927 0.358E-03 0.7590138462 0.0226144104 72008.6631
|
|
|
|
|
82 -263.5816332793 0.354E-03 0.7590106425 0.0226143812 72455.7519
|
|
|
|
|
83 -263.5816024316 0.351E-03 0.7587547332 0.0226108727 72617.3477
|
|
|
|
|
84 -263.5816433374 0.349E-03 0.7591758389 0.0226130861 73276.3778
|
|
|
|
|
85 -263.5816433730 0.339E-03 0.7590666080 0.0226173380 73631.8669
|
|
|
|
|
86 -263.5815722746 0.342E-03 0.7584247422 0.0226119823 74289.6628
|
|
|
|
|
87 -263.5816412889 0.345E-03 0.7588881967 0.0226217371 74894.5699
|
|
|
|
|
88 -263.5815499554 0.353E-03 0.7582367260 0.0226085915 75218.4991
|
|
|
|
|
89 -263.5815891113 0.352E-03 0.7583169793 0.0226195691 75356.5561
|
|
|
|
|
90 -263.5816141682 0.349E-03 0.7584821277 0.0226231578 75607.3357
|
|
|
|
|
91 -263.5815789799 0.347E-03 0.7582347682 0.0226179496 76492.3676
|
|
|
|
|
92 -263.5815430801 0.345E-03 0.7578937351 0.0226145659 76832.2533
|
|
|
|
|
93 -263.5815164648 0.342E-03 0.7576901935 0.0226111587 77273.7540
|
|
|
|
|
94 -263.5815327442 0.339E-03 0.7578166700 0.0226134289 77591.8111
|
|
|
|
|
95 -263.5815903952 0.335E-03 0.7582252383 0.0226202479 77628.5943
|
|
|
|
|
96 -263.5816268326 0.333E-03 0.7584752240 0.0226251354 77934.8580
|
|
|
|
|
97 -263.5815613154 0.336E-03 0.7579808430 0.0226171326 78563.2749
|
|
|
|
|
98 -263.5815229451 0.335E-03 0.7576259854 0.0226131602 78758.4232
|
2020-11-18 10:01:08 +01:00
|
|
|
99 -263.5815217919 0.332E-03 0.7577003450 0.0226104220 78919.9684
|
|
|
|
|
100 -263.5815629374 0.331E-03 0.7580003665 0.0226159864 79151.1359
|
|
|
|
|
101 -263.5816150686 0.332E-03 0.7582731339 0.0226256910 79429.0406
|
|
|
|
|
102 -263.5816732032 0.334E-03 0.7586439011 0.0226351269 79605.6841
|
|
|
|
|
103 -263.5816056226 0.337E-03 0.7581471167 0.0226258646 80312.8920
|
|
|
|
|
104 -263.5815923161 0.334E-03 0.7580277591 0.0226247081 81215.7458
|
|
|
|
|
105 -263.5816114583 0.332E-03 0.7581314556 0.0226280082 81782.1565
|
|
|
|
|
106 -263.5815998559 0.329E-03 0.7581202503 0.0226242513 82099.1200
|
|
|
|
|
107 -263.5815878925 0.326E-03 0.7580458783 0.0226220147 82107.3833
|
|
|
|
|
108 -263.5816053462 0.323E-03 0.7582311722 0.0226222859 82374.3979
|
|
|
|
|
109 -263.5816290946 0.321E-03 0.7583614119 0.0226268403 82407.5650
|
|
|
|
|
110 -263.5816013747 0.319E-03 0.7581917224 0.0226226645 82832.0626
|
|
|
|
|
111 -263.5815475646 0.321E-03 0.7579168143 0.0226127210 83342.8549
|
|
|
|
|
112 -263.5815554766 0.318E-03 0.7578792552 0.0226158821 83489.1604
|
|
|
|
|
113 -263.5815565766 0.315E-03 0.7578296449 0.0226176568 84144.7232
|
|
|
|
|
114 -263.5815827249 0.313E-03 0.7581758873 0.0226175267 84703.9452
|
|
|
|
|
115 -263.5815729381 0.311E-03 0.7581361235 0.0226156756 85058.0259
|
|
|
|
|
116 -263.5815885425 0.308E-03 0.7581076638 0.0226221348 85192.9970
|
|
|
|
|
117 -263.5815744080 0.308E-03 0.7581105793 0.0226169652 85195.7356
|
|
|
|
|
118 -263.5816824817 0.324E-03 0.7587889372 0.0226348944 85551.2747
|
|
|
|
|
119 -263.5817028522 0.322E-03 0.7589471108 0.0226372206 85783.3040
|
|
|
|
|
120 -263.5816798357 0.320E-03 0.7588984813 0.0226310535 86517.4424
|
|
|
|
|
121 -263.5817103504 0.319E-03 0.7591097192 0.0226358449 86868.4441
|
|
|
|
|
122 -263.5817582222 0.320E-03 0.7594039994 0.0226436902 87117.1658
|
|
|
|
|
123 -263.5817470151 0.318E-03 0.7593457411 0.0226415203 87863.5176
|
|
|
|
|
124 -263.5817461842 0.315E-03 0.7593976079 0.0226399765 88700.3719
|
|
|
|
|
125 -263.5817563210 0.313E-03 0.7594648821 0.0226411785 89228.1779
|
|
|
|
|
126 -263.5817991174 0.313E-03 0.7597002817 0.0226487470 89922.7390
|
|
|
|
|
127 -263.5818011349 0.311E-03 0.7596125441 0.0226516036 90150.6162
|
|
|
|
|
128 -263.5817809461 0.309E-03 0.7595568200 0.0226463211 90751.8739
|
|
|
|
|
129 -263.5817612103 0.307E-03 0.7594269073 0.0226432638 90956.1300
|
|
|
|
|
130 -263.5817577783 0.305E-03 0.7594589206 0.0226410943 91143.5939
|
|
|
|
|
131 -263.5817573260 0.303E-03 0.7594105659 0.0226421153 91486.4033
|
|
|
|
|
132 -263.5817637991 0.301E-03 0.7594126534 0.0226438930 91757.0370
|
|
|
|
|
133 -263.5817827319 0.299E-03 0.7595835876 0.0226459696 91984.5881
|
|
|
|
|
134 -263.5817755137 0.297E-03 0.7595200937 0.0226450019 92237.6865
|
|
|
|
|
135 -263.5817995146 0.295E-03 0.7596502168 0.0226496435 92507.5080
|
|
|
|
|
136 -263.5818023243 0.293E-03 0.7596116911 0.0226517126 92825.0445
|
|
|
|
|
137 -263.5817711734 0.293E-03 0.7594035233 0.0226465406 93559.1598
|
|
|
|
|
138 -263.5817951067 0.292E-03 0.7595194860 0.0226517618 94087.7558
|
|
|
|
|
139 -263.5817941125 0.290E-03 0.7595330959 0.0226508316 94296.0661
|
|
|
|
|
140 -263.5818460642 0.292E-03 0.7598186652 0.0226602565 94497.8508
|
|
|
|
|
141 -263.5818465687 0.286E-03 0.7597819025 0.0226615285 94695.5350
|
|
|
|
|
142 -263.5818364652 0.284E-03 0.7597454723 0.0226590024 95033.5059
|
|
|
|
|
143 -263.5818816101 0.286E-03 0.7600881599 0.0226650523 95505.1709
|
|
|
|
|
144 -263.5818460071 0.286E-03 0.7598395795 0.0226594826 95765.6917
|
|
|
|
|
145 -263.5818358487 0.284E-03 0.7597577653 0.0226582410 96068.6220
|
|
|
|
|
146 -263.5818117109 0.283E-03 0.7596438786 0.0226534175 96367.5795
|
|
|
|
|
147 -263.5818322854 0.282E-03 0.7598184073 0.0226556288 96860.7389
|
|
|
|
|
148 -263.5818545518 0.281E-03 0.7600058326 0.0226579334 97161.9020
|
|
|
|
|
149 -263.5818881264 0.281E-03 0.7601834679 0.0226641701 97513.9344
|
|
|
|
|
150 -263.5818953569 0.279E-03 0.7603140487 0.0226639186 97664.8389
|
|
|
|
|
151 -263.5818847138 0.282E-03 0.7601377109 0.0226659680 97950.5768
|
|
|
|
|
152 -263.5818560177 0.281E-03 0.7599492149 0.0226616643 98618.7018
|
|
|
|
|
153 -263.5818888812 0.281E-03 0.7601675844 0.0226669161 99087.7073
|
|
|
|
|
154 -263.5818608295 0.281E-03 0.7600408130 0.0226615597 99522.9190
|
|
|
|
|
155 -263.5818459416 0.279E-03 0.7598867043 0.0226607082 **********
|
|
|
|
|
156 -263.5818314442 0.278E-03 0.7597728023 0.0226586976 **********
|
|
|
|
|
157 -263.5818273868 0.276E-03 0.7597412154 0.0226578899 **********
|
|
|
|
|
158 -263.5818056137 0.275E-03 0.7596638002 0.0226527616 **********
|
|
|
|
|
159 -263.5818089079 0.274E-03 0.7597139444 0.0226525940 **********
|
|
|
|
|
160 -263.5818196564 0.272E-03 0.7597910091 0.0226542562 **********
|
|
|
|
|
161 -263.5817904955 0.273E-03 0.7595873819 0.0226500920 **********
|
|
|
|
|
162 -263.5817874489 0.271E-03 0.7596043704 0.0226486199 **********
|
|
|
|
|
163 -263.5817722588 0.270E-03 0.7594946589 0.0226462340 **********
|
|
|
|
|
164 -263.5817962006 0.269E-03 0.7596009746 0.0226510184 **********
|
|
|
|
|
165 -263.5818015228 0.268E-03 0.7595744376 0.0226534483 **********
|
|
|
|
|
166 -263.5818003390 0.266E-03 0.7595120459 0.0226547834 **********
|
|
|
|
|
167 -263.5817945271 0.265E-03 0.7594553408 0.0226543119 **********
|
|
|
|
|
168 -263.5817727665 0.264E-03 0.7593467802 0.0226501195 **********
|
|
|
|
|
169 -263.5817760202 0.262E-03 0.7593502077 0.0226508973 **********
|
|
|
|
|
170 -263.5817887708 0.261E-03 0.7594402858 0.0226522505 **********
|
|
|
|
|
171 -263.5817989628 0.260E-03 0.7594799889 0.0226547564 **********
|
|
|
|
|
172 -263.5818035491 0.258E-03 0.7596145374 0.0226521680 **********
|
|
|
|
|
173 -263.5817989552 0.257E-03 0.7596647516 0.0226495865 **********
|
|
|
|
|
174 -263.5818004088 0.255E-03 0.7597678739 0.0226479276 **********
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 59.554298 GB ] [ VIRT MEM : 65.331215 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 806083.718847 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 83841375
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 59.554298 GB ] [ VIRT MEM : 65.331215 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 806083.901589 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 83841375
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8556559545136418
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 83886080
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.45406798
|
|
|
|
|
# PT2 -0.12773242 0.00025503
|
|
|
|
|
# rPT2 -0.12490362 0.00024938
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.58180041 0.00025503
|
|
|
|
|
# E+rPT2 -263.57897160 0.00024938
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 83886080
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.142275864292867E-002
|
|
|
|
|
E = -263.454067984036
|
|
|
|
|
Variance = 0.759767873866526
|
|
|
|
|
PT norm = 0.150492284294178
|
|
|
|
|
PT2 = -0.127732424797436
|
|
|
|
|
rPT2 = -0.124903616724866
|
|
|
|
|
E+PT2 = -263.581800408833 +/- 2.550317210328777E-004
|
|
|
|
|
E+rPT2 = -263.578971600760 +/- 2.493836971081518E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.251540221448
|
|
|
|
|
Ven = -1032.54721579930
|
|
|
|
|
Vee = 296.702652586903
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.138955006911
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1320 -263.60641737
|
|
|
|
|
-0.1352 -263.61144249
|
|
|
|
|
-0.1375 -263.60995119
|
|
|
|
|
-0.1386 -263.61165749
|
|
|
|
|
-0.1402 -263.61142510
|
|
|
|
|
-0.1414 -263.61173834
|
|
|
|
|
-0.1446 -263.61240592
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 6420594
|
|
|
|
|
* Number of unique alpha determinants 6518257
|
