5364 lines
342 KiB
Plaintext
5364 lines
342 KiB
Plaintext
Date: 11/02/2021 21:58:42
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h
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Task server running : tcp://172.28.0.80:41279
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* mo_num 80
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000774 s ] [ CPU TIME: 1.367970 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002435 s ] [ CPU TIME: 1.457981 s ] <<<<< ..
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* N_int 2
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011517 s ] [ CPU TIME: 1.948465 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017968 s ] [ CPU TIME: 2.296571 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036900 s ] [ CPU TIME: 3.316319 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039795 s ] [ CPU TIME: 3.482257 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043125 s ] [ CPU TIME: 3.667563 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046213 s ] [ CPU TIME: 3.840246 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050446 s ] [ CPU TIME: 4.093102 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052350 s ] [ CPU TIME: 4.209027 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021378 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091366 s ] [ CPU TIME: 5.613182 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093913 s ] [ CPU TIME: 5.764450 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096665 s ] [ CPU TIME: 5.930212 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098907 s ] [ CPU TIME: 6.068097 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 89.8612350000000 s
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wall time : 1.59443497657776 s ( x 56.3592973812423 )
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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 : 0.072399 GB ] [ VIRT MEM : 5.168602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.674772 s ] [ CPU TIME: 95.617189 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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70.23810 % in 3.48364901542664 s 90.7256813049316 MB
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Molecular integrals provided:
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Size of MO map 90.7256813049316 MB
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Number of MO integrals: 5250420
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cpu time : 274.503821000000 s
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wall time : 4.23545193672180 s ( x 64.8109871393000 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.733105 GB ] [ VIRT MEM : 5.913540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.884129 s ] [ CPU TIME: 368.712429 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.733105 GB ] [ VIRT MEM : 5.913540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.885442 s ] [ CPU TIME: 368.805853 s ] <<<<< ..
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* Number of determinants 1321
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* Dimension of the psi arrays 100000
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Read psi_coef 1321 3
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.735455 GB ] [ VIRT MEM : 5.915779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.899618 s ] [ CPU TIME: 369.584791 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.735455 GB ] [ VIRT MEM : 5.915779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.900234 s ] [ CPU TIME: 369.630415 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.734650 GB ] [ VIRT MEM : 5.914940 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.936236 s ] [ CPU TIME: 371.904449 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.734726 GB ] [ VIRT MEM : 5.914940 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.989836 s ] [ CPU TIME: 375.662166 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.734726 GB ] [ VIRT MEM : 5.914940 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.990448 s ] [ CPU TIME: 375.706410 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.734970 GB ] [ VIRT MEM : 5.917927 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.991496 s ] [ CPU TIME: 375.776491 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.997792 s ] [ CPU TIME: 376.209053 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.998393 s ] [ CPU TIME: 376.252459 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.999745 s ] [ CPU TIME: 376.348474 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.000347 s ] [ CPU TIME: 376.391722 s ] <<<<< ..
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* Number of unique alpha determinants 661
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* Number of unique beta determinants 661
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.783169 GB ] [ VIRT MEM : 5.981953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.003328 s ] [ CPU TIME: 376.597120 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.783169 GB ] [ VIRT MEM : 5.981953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.004744 s ] [ CPU TIME: 376.697983 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.786434 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.034569 s ] [ CPU TIME: 377.481088 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.786434 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.035498 s ] [ CPU TIME: 377.547433 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.787006 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.038271 s ] [ CPU TIME: 377.745312 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.787006 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.039903 s ] [ CPU TIME: 377.861410 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.507178 s ] [ CPU TIME: 411.152297 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.507867 s ] [ CPU TIME: 411.200699 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.508557 s ] [ CPU TIME: 411.248870 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.509517 s ] [ CPU TIME: 411.315884 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.509804 s ] [ CPU TIME: 411.336111 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.510478 s ] [ CPU TIME: 411.383940 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.183594 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.519730 s ] [ CPU TIME: 412.036564 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 1.183594 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.520332 s ] [ CPU TIME: 412.079459 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.184048 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.521364 s ] [ CPU TIME: 412.150685 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.184048 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.522373 s ] [ CPU TIME: 412.221407 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.184048 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.523961 s ] [ CPU TIME: 412.332508 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.524742 s ] [ CPU TIME: 412.387643 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.525713 s ] [ CPU TIME: 412.455860 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.526305 s ] [ CPU TIME: 412.497831 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.526592 s ] [ CPU TIME: 412.517725 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 3
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* Number of states in diagonalization 4
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* Number of determinants 1321
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.3829188644886017E-02
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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1 -153.5998147810 0.000000 0.159E-21 -153.5817731371 0.000000 0.468E-22 -153.4441779506 0.000000 0.529E-10
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2 -153.5998147810 0.000000 0.870E-21 -153.5817731371 0.000000 0.446E-21 -153.4441779506 0.000000 0.459E-08
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3 -153.5998147810 0.000000 0.699E-21 -153.5817731371 0.000000 0.554E-21 -153.4441779513 0.000000 0.140E-05
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4 -153.5998147810 0.000000 0.228E-22 -153.5817731371 0.000000 0.120E-21 -153.4441779507 0.000000 0.903E-07
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5 -153.5998147810 0.000000 0.172E-22 -153.5817731371 0.000000 0.198E-21 -153.4441779506 0.000000 0.141E-09
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6 -153.5998147810 0.000000 0.912E-21 -153.5817731371 0.000000 0.323E-20 -153.4441779507 0.000000 0.376E-09
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7 -153.5998147810 0.000000 0.876E-21 -153.5817731371 0.000000 0.143E-22 -153.4441779507 0.000000 0.207E-10
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====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 1.188919 GB ] [ VIRT MEM : 7.940575 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.657467 s ] [ CPU TIME: 421.819150 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.188919 GB ] [ VIRT MEM : 7.940575 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.658471 s ] [ CPU TIME: 421.891259 s ] <<<<< ..
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* Energy of state 1 -153.5998147810280
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* S^2 of state 1 0.1054221052757055E-26
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* Energy of state 2 -153.5817731370522
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* S^2 of state 2 0.4403915254532991E-24
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* Energy of state 3 -153.4441779506590
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* S^2 of state 3 0.2861960195766926E-09
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* Saved determinants 1321
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.963420 s ] [ CPU TIME: 440.562763 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000 1.000000
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# Total weight 1.000000 2.028013 4.120221
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.964377 s ] [ CPU TIME: 440.631416 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940861 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.965652 s ] [ CPU TIME: 440.722331 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940861 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.965955 s ] [ CPU TIME: 440.744922 s ] <<<<< ..
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* Number of generators 657
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.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940861 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.966230 s ] [ CPU TIME: 440.764860 s ] <<<<< ..
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* Number of selectors 657
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* Number of comb teeth 1
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* Number of core MOs 4
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -153.5998147810280
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* PT2 Energy denominator -153.5817731370522
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* PT2 Energy denominator -153.4441779506590
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.. >>>>> [ RES MEM : 1.194592 GB ] [ VIRT MEM : 7.953552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.974534 s ] [ CPU TIME: 441.360222 s ] <<<<< ..
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* Number of generators 360
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.. >>>>> [ RES MEM : 1.194592 GB ] [ VIRT MEM : 7.953552 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 6.974802 s ] [ CPU TIME: 441.379648 s ] <<<<< ..
|
|
|
|
* Number of selectors 360
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 360
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2504982501268387E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
* Number of virtual MOs 0
|
|
* Number of active MOs 76
|
|
Active MOs:
|
|
5 6 7 8 9 10
|
|
11 12 13 14 15 16
|
|
17 18 19 20 21 22
|
|
23 24 25 26 27 28
|
|
29 30 31 32 33 34
|
|
35 36 37 38 39 40
|
|
41 42 43 44 45 46
|
|
47 48 49 50 51 52
|
|
53 54 55 56 57 58
|
|
59 60 61 62 63 64
|
|
65 66 67 68 69 70
|
|
71 72 73 74 75 76
|
|
77 78 79 80
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.203259 GB ] [ VIRT MEM : 7.969627 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.023757 s ] [ CPU TIME: 444.144303 s ] <<<<< ..
|
|
|
|
3 -154.1889150798 0.200 1.3801650203 0.8887231251 4.3991
|
|
359 -154.3606498805 0.00 1.5881327068 1.2951783179 4.4581
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.224609 GB ] [ VIRT MEM : 7.985268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11.461559 s ] [ CPU TIME: 757.049867 s ] <<<<< ..
|
|
|
|
* Number of generators 365
|
|
|
|
.. >>>>> [ RES MEM : 1.224609 GB ] [ VIRT MEM : 7.985268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11.461928 s ] [ CPU TIME: 757.075855 s ] <<<<< ..
|
|
|
|
* Number of selectors 365
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 365
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2505018394440412E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
223 -154.2597586677 0.403E-02 1.5721731313 0.3506409774 1.0060
|
|
364 -154.2602870109 0.00 1.5706776001 0.3510155259 1.1638
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.225376 GB ] [ VIRT MEM : 7.986012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.649089 s ] [ CPU TIME: 838.282289 s ] <<<<< ..
|
|
|
|
* Number of generators 262
|
|
|
|
.. >>>>> [ RES MEM : 1.225376 GB ] [ VIRT MEM : 7.986012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.649381 s ] [ CPU TIME: 838.303627 s ] <<<<< ..
|
|
|
|
* Number of selectors 262
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 262
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2504278995096684E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -153.9411041462 0.122 1.4326915696 0.2077671987 1.0429
|
|
259 -154.0113417587 0.00 1.5336272954 0.2554799988 1.3606
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 2288
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000 1.000000 1.000000
|
|
# Total weight 1.000000 2.028013 4.120221
|
|
|
|
.. >>>>> [ RES MEM : 1.225628 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.032964 s ] [ CPU TIME: 930.436773 s ] <<<<< ..
|
|
|
|
* Number of generators 657
|
|
|
|
.. >>>>> [ RES MEM : 1.225628 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.033253 s ] [ CPU TIME: 930.455034 s ] <<<<< ..
|
|
|
|
* Number of selectors 657
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5000000 1.500000 1.242524
|
|
# Total weight 0.5000000 3.042020 5.119475
|
|
* Correlation ratio 0.1281244502322663E-02
|
|
|
|
Summary at N_det = 1321
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -153.59981478 -153.58177314 -153.44417795
|
|
# Excit. (au) 0.00000000 0.01804164 0.15563683
|
|
# Excit. (eV) 0.00000000 0.49093833 4.23509552
|
|
# PT2 -0.76083510 0.00000000 -0.67851387 0.00000000 -0.56716381 0.00000000
|
|
# rPT2 -0.33149281 0.00000000 -0.50222508 0.00000000 -0.45175057 0.00000000
|
|
#
|
|
# E+PT2 -154.36064988 0.00000000 -154.26028701 0.00000000 -154.01134176 0.00000000
|
|
# E+rPT2 -153.93130759 0.00000000 -154.08399821 0.00000000 -153.89592852 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.10036287 0.00000000 0.34930812 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 2.73101385 0.00000000 9.50516185 0.00000000
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 1321
|
|
N_states = 3
|
|
N_sop = 661
|
|
|
|
* State 1
|
|
< S^2 > = 1.054221052757055E-027
|
|
E = -153.599814781028
|
|
Variance = 1.58813270676163
|
|
PT norm = 1.13805901334715
|
|
PT2 = -0.760835099444643
|
|
rPT2 = -0.331492805384207
|
|
E+PT2 = -154.360649880473 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.931307586412 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 4.403915254532991E-025
|
|
E = -153.581773137052
|
|
Variance = 1.57067760014261
|
|
PT norm = 0.592465632632238
|
|
PT2 = -0.678513873798702
|
|
rPT2 = -0.502225075001748
|
|
E+PT2 = -154.260287010851 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.083998212054 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 2.861960195766926E-010
|
|
E = -153.444177950659
|
|
Variance = 1.53362729536817
|
|
PT norm = 0.505450293076826
|
|
PT2 = -0.567163808063749
|
|
rPT2 = -0.451750572385659
|
|
E+PT2 = -154.011341758723 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.895928523045 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.804164397580621E-002 0.490938330286928
|
|
Delta E = 0.155636830369048 4.23509552316813
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.100362869621747 2.73101385333724
|
|
Delta E = 0.349308121749942 9.50516185096796
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -0.152690625641725 -4.15492517774645
|
|
Delta E = 3.537906336759988E-002 0.962713726093730
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.225628 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.036896 s ] [ CPU TIME: 930.677586 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.000604263220
|
|
Vee = 149.514239061033
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.436730814114
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.443125271768
|
|
Vee = 149.773022006055
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.638510521616
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -551.309557885493
|
|
Vee = 145.545027668620
|
|
Vecp = 0.000000000000000E+000
|
|
T = 152.870532659169
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.061576 s ] [ CPU TIME: 932.285744 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.064579 s ] [ CPU TIME: 932.481326 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.067337 s ] [ CPU TIME: 932.667000 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.083952 s ] [ CPU TIME: 933.789745 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 1145
|
|
* Number of unique beta determinants 1145
|
|
|
|
.. >>>>> [ RES MEM : 1.236420 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.125764 s ] [ CPU TIME: 936.705950 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 3620
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.8307941257953644E-02
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.5998150249 0.000000 0.174E+02 -153.5817754531 0.000002 0.155E+00 -153.4441779909 0.000000 0.797E-01
|
|
2 -153.7334646018 0.000032 0.523E-02 -153.6887940651 0.000049 0.207E+00 -153.5272788449 0.000041 0.330E-01
|
|
3 -153.7748270104 0.000849 0.878E-02 -153.7371699473 0.000005 0.319E-03 -153.6425326756 0.000185 0.216E-01
|
|
4 -153.7829943795 0.000131 0.450E-03 -153.7374584454 0.000002 0.297E-04 -153.6543918270 0.000208 0.197E-02
|
|
5 -153.7835931226 0.000011 0.555E-04 -153.7374920345 0.000001 0.398E-05 -153.6558806526 0.001087 0.851E-03
|
|
6 -153.7836878265 0.000005 0.782E-05 -153.7374978192 0.000000 0.539E-06 -153.6559747508 0.000398 0.258E-02
|
|
7 -153.7836968994 0.000001 0.660E-06 -153.7374984777 0.000000 0.669E-07 -153.6559627444 0.000022 0.117E-03
|
|
8 -153.7836977338 0.000000 0.759E-07 -153.7374985756 0.000000 0.182E-07 -153.6559639424 0.000002 0.285E-05
|
|
9 -153.7836978350 0.000000 0.108E-07 -153.7374986088 0.000000 0.412E-08 -153.6559642941 0.000000 0.690E-07
|
|
10 -153.7836978483 0.000000 0.147E-08 -153.7374986153 0.000000 0.441E-09 -153.6559643509 0.000000 0.986E-08
|
|
11 -153.7836978505 0.000000 0.264E-09 -153.7374986159 0.000000 0.757E-10 -153.6559643615 0.000000 0.298E-08
|
|
12 -153.7836978509 0.000000 0.431E-10 -153.7374986160 -0.000000 0.115E-10 -153.6559643644 0.000000 0.203E-08
|
|
13 -153.7836978510 0.000000 0.653E-11 -153.7374986160 -0.000000 0.189E-11 -153.6559643653 0.000000 0.213E-09
|
|
14 -153.7836978510 0.000000 0.708E-12 -153.7374986160 -0.000000 0.266E-12 -153.6559643655 0.000000 0.432E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.246544 GB ] [ VIRT MEM : 8.001682 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.467812 s ] [ CPU TIME: 960.969619 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.246544 GB ] [ VIRT MEM : 8.001682 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.468149 s ] [ CPU TIME: 960.994808 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7836978510138
|
|
* S^2 of state 1 0.1131827775676643E-10
|
|
* Energy of state 2 -153.7374986160260
|
|
* S^2 of state 2 -0.4018371605960010E-11
|
|
* Energy of state 3 -153.6559643655232
|
|
* S^2 of state 3 0.2156357098823684E-09
|
|
* Saved determinants 3620
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5000000 1.500000 1.242524
|
|
# Total weight 0.5000000 2.747532 1.266135
|
|
|
|
.. >>>>> [ RES MEM : 1.246693 GB ] [ VIRT MEM : 8.001690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.642479 s ] [ CPU TIME: 970.073837 s ] <<<<< ..
|
|
|
|
* Number of generators 1685
|
|
|
|
.. >>>>> [ RES MEM : 1.246693 GB ] [ VIRT MEM : 8.001690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.642796 s ] [ CPU TIME: 970.096929 s ] <<<<< ..
|
|
|
|
* Number of selectors 1685
|
|
* Number of comb teeth 56
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7836978510138
|
|
* PT2 Energy denominator -153.7374986160260
|
|
* PT2 Energy denominator -153.6559643655232
|
|
|
|
.. >>>>> [ RES MEM : 1.247692 GB ] [ VIRT MEM : 8.002815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.656113 s ] [ CPU TIME: 971.050124 s ] <<<<< ..
|
|
|
|
* Number of generators 1582
|
|
|
|
.. >>>>> [ RES MEM : 1.247692 GB ] [ VIRT MEM : 8.002815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.656399 s ] [ CPU TIME: 971.071389 s ] <<<<< ..
|
|
|
|
* Number of selectors 1582
|
|
* Number of comb teeth 25
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1582
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5069390363991261E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2052527931 0.303E-03 1.2538808409 0.1573352014 5.2838
|
|
1240 -154.2052541563 0.00 1.2538681023 0.1573352866 5.4861
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.082901 GB ] [ VIRT MEM : 7.824375 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.184326 s ] [ CPU TIME: 1352.842781 s ] <<<<< ..
|
|
|
|
* Number of generators 1646
|
|
|
|
.. >>>>> [ RES MEM : 1.082901 GB ] [ VIRT MEM : 7.824375 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.184664 s ] [ CPU TIME: 1352.865499 s ] <<<<< ..
|
|
|
|
* Number of selectors 1646
|
|
* Number of comb teeth 38
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1646
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5069888539612293E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1436774291 0.669E-03 1.2154285270 0.1495996714 1.3895
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.083908 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.239345 s ] [ CPU TIME: 1495.874560 s ] <<<<< ..
|
|
|
|
* Number of generators 1586
|
|
|
|
.. >>>>> [ RES MEM : 1.083908 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.239659 s ] [ CPU TIME: 1495.897532 s ] <<<<< ..
|
|
|
|
* Number of selectors 1586
|
|
* Number of comb teeth 6
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1586
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5069362454116345E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2300934163 0.169E-03 1.4777665122 0.2571198589 5.2068
|
|
1413 -154.2299889942 0.00 1.4773646643 0.2570846377 5.6312
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 6270
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5000000 1.500000 1.242524
|
|
# Total weight 0.5000000 2.747532 1.266135
|
|
|
|
.. >>>>> [ RES MEM : 1.084930 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.908094 s ] [ CPU TIME: 1889.545762 s ] <<<<< ..
|
|
|
|
* Number of generators 1685
|
|
|
|
.. >>>>> [ RES MEM : 1.084930 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.908380 s ] [ CPU TIME: 1889.567176 s ] <<<<< ..
|
|
|
|
* Number of selectors 1685
|
|
* Number of comb teeth 56
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3788893 1.016147 1.863786
|
|
# Total weight 0.3788893 1.861265 1.899203
|
|
* Correlation ratio 0.3359883852767991
|
|
|
|
Summary at N_det = 3620
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -153.78369785 -153.73749862 -153.65596437
|
|
# Excit. (au) 0.00000000 0.04619923 0.12773349
|
|
# Excit. (eV) 0.00000000 1.25714571 3.47580654
|
|
# PT2 -0.42155631 0.00000000 -0.40612733 0.00021068 -0.57402463 0.00000000
|
|
# rPT2 -0.36424734 0.00000000 -0.35328045 0.00018327 -0.45663165 0.00000000
|
|
#
|
|
# E+PT2 -154.20525416 0.00000000 -154.14362595 0.00021068 -154.22998899 0.00000000
|
|
# E+rPT2 -154.14794520 0.00000000 -154.09077907 0.00018327 -154.11259601 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.06162821 0.00021068 -0.02473484 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 1.67698964 0.00573299 -0.67306948 0.00000000
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 3620
|
|
N_states = 3
|
|
N_sop = 1018
|
|
|
|
* State 1
|
|
< S^2 > = 1.131827775676643E-011
|
|
E = -153.783697851014
|
|
Variance = 1.25386810231725
|
|
PT norm = 0.396655123026156
|
|
PT2 = -0.421556305297710
|
|
rPT2 = -0.364247344888111
|
|
E+PT2 = -154.205254156311 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.147945195902 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -4.018371605960010E-012
|
|
E = -153.737498616026
|
|
Variance = 1.21518207789812
|
|
PT norm = 0.386767410767883
|
|
PT2 = -0.406127331169023
|
|
rPT2 = -0.353280451151909
|
|
E+PT2 = -154.143625947195 +/- 2.106833355769316E-004
|
|
E+rPT2 = -154.090779067178 +/- 1.832683942461159E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.156357098823684E-010
|
|
E = -153.655964365523
|
|
Variance = 1.47736466426074
|
|
PT norm = 0.507035144397162
|
|
PT2 = -0.574024628631479
|
|
rPT2 = -0.456631647096415
|
|
E+PT2 = -154.229988994155 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.112596012620 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.619923498779599E-002 1.25714570777791
|
|
Delta E = 0.127733485490523 3.47580653805939
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 6.162820911648348E-002 1.67698964256211
|
|
Delta E = -2.473483784324526E-002 -0.673069483410982
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.716612872399196E-002 1.55557020315662
|
|
Delta E = 3.534918328219305E-002 0.961900647238049
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.981018173949
|
|
Vee = 149.817956681547
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.929544034344
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.528099563062
|
|
Vee = 149.552639729815
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.788141610176
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.802022917271
|
|
Vee = 149.850902411381
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.845336533322
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3315 -151.73882343
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.5022 -154.10686252 -2.36803909 -64.43765090
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4518 -133.84303685 17.89578658 486.96934689
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 2042
|
|
* Number of unique beta determinants 2042
|
|
|
|
.. >>>>> [ RES MEM : 1.084888 GB ] [ VIRT MEM : 7.823254 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.000485 s ] [ CPU TIME: 1895.978205 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 8869
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1791905984282494E-01
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.7833259288 0.000464 0.237E-01 -153.7292762036 0.003767 0.597E-01 -153.6525022286 0.005996 0.149E+00
|
|
2 -153.8753387920 0.000571 0.247E-01 -153.8416913706 0.000180 0.796E-02 -153.7855936584 0.000221 0.127E-01
|
|
3 -153.8888849480 0.000086 0.125E-02 -153.8453467562 0.000023 0.535E-03 -153.7893027821 0.000029 0.593E-03
|
|
4 -153.8903073148 0.000008 0.791E-04 -153.8457841958 0.000015 0.143E-04 -153.7896918199 0.000004 0.370E-04
|
|
5 -153.8904032184 0.000001 0.404E-05 -153.8458072034 0.000017 0.142E-05 -153.7897252137 0.000001 0.227E-05
|
|
6 -153.8904088528 0.000000 0.290E-06 -153.8458086041 0.000009 0.257E-05 -153.7897281675 0.000000 0.323E-06
|
|
7 -153.8904092594 0.000000 0.293E-07 -153.8458088276 0.000001 0.456E-06 -153.7897284893 0.000000 0.562E-07
|
|
8 -153.8904093081 0.000000 0.383E-08 -153.8458089582 0.000000 0.281E-07 -153.7897285368 0.000000 0.712E-08
|
|
9 -153.8904093146 0.000000 0.362E-09 -153.8458089830 0.000000 0.258E-08 -153.7897285426 0.000000 0.950E-09
|
|
10 -153.8904093151 -0.000000 0.380E-10 -153.8458089857 0.000000 0.333E-09 -153.7897285432 0.000000 0.158E-09
|
|
11 -153.8904093152 -0.000000 0.275E-11 -153.8458089861 0.000000 0.359E-10 -153.7897285433 0.000000 0.210E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.096657 GB ] [ VIRT MEM : 7.849129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.315157 s ] [ CPU TIME: 1918.262801 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.093536 GB ] [ VIRT MEM : 7.845158 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.316070 s ] [ CPU TIME: 1918.328094 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.8904093151536
|
|
* S^2 of state 1 -0.5489403666730661E-10
|
|
* Energy of state 2 -153.8458089861284
|
|
* S^2 of state 2 0.1059058335230513E-09
|
|
* Energy of state 3 -153.7897285433301
|
|
* S^2 of state 3 0.5076799250031710E-11
|
|
* Saved determinants 8869
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3788893 1.016147 1.863786
|
|
# Total weight 0.3804529 1.781091 1.863786
|
|
|
|
.. >>>>> [ RES MEM : 1.089993 GB ] [ VIRT MEM : 7.839199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.683346 s ] [ CPU TIME: 1936.377876 s ] <<<<< ..
|
|
|
|
* Number of generators 6882
|
|
|
|
.. >>>>> [ RES MEM : 1.089993 GB ] [ VIRT MEM : 7.839199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.683683 s ] [ CPU TIME: 1936.401890 s ] <<<<< ..
|
|
|
|
* Number of selectors 6882
|
|
* Number of comb teeth 85
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.8904093151536
|
|
* PT2 Energy denominator -153.8458089861284
|
|
* PT2 Energy denominator -153.7897285433301
|
|
|
|
.. >>>>> [ RES MEM : 1.093021 GB ] [ VIRT MEM : 7.845295 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.698286 s ] [ CPU TIME: 1937.421984 s ] <<<<< ..
|
|
|
|
* Number of generators 6492
|
|
|
|
.. >>>>> [ RES MEM : 1.093021 GB ] [ VIRT MEM : 7.845295 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.698598 s ] [ CPU TIME: 1937.444161 s ] <<<<< ..
|
|
|
|
* Number of selectors 6492
|
|
* Number of comb teeth 64
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 6492
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1093951942026615
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1841592885 0.515E-03 1.0066882263 0.0927970895 5.8468
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.296696 GB ] [ VIRT MEM : 8.024834 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.057276 s ] [ CPU TIME: 2380.316384 s ] <<<<< ..
|
|
|
|
* Number of generators 6762
|
|
|
|
.. >>>>> [ RES MEM : 1.296696 GB ] [ VIRT MEM : 8.024834 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.057593 s ] [ CPU TIME: 2380.339259 s ] <<<<< ..
|
|
|
|
* Number of selectors 6762
|
|
* Number of comb teeth 79
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 6762
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1094150235503912
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1200738003 0.147E-02 0.9524177035 0.0854583709 3.0888
|
|
13 -154.1204454378 0.370E-03 0.9548574566 0.0855039663 4.1974
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.297153 GB ] [ VIRT MEM : 8.024849 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39.906489 s ] [ CPU TIME: 2718.844193 s ] <<<<< ..
|
|
|
|
* Number of generators 6461
|
|
|
|
.. >>>>> [ RES MEM : 1.297153 GB ] [ VIRT MEM : 8.024849 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 39.906805 s ] [ CPU TIME: 2718.867418 s ] <<<<< ..
|
|
|
|
* Number of selectors 6461
|
|
* Number of comb teeth 43
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 6461
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1093923429772258
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1616457428 0.606E-03 1.1611853262 0.1301491294 5.9863
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 15361
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3788893 1.016147 1.863786
|
|
# Total weight 0.3804529 1.781091 1.863786
|
|
|
|
.. >>>>> [ RES MEM : 1.295368 GB ] [ VIRT MEM : 8.022091 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.244732 s ] [ CPU TIME: 3161.035154 s ] <<<<< ..
|
|
|
|
* Number of generators 6882
|
|
|
|
.. >>>>> [ RES MEM : 1.295368 GB ] [ VIRT MEM : 8.022091 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.245033 s ] [ CPU TIME: 3161.057918 s ] <<<<< ..
|
|
|
|
* Number of selectors 6882
|
|
* Number of comb teeth 85
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3077426 0.6570137 2.795680
|
|
# Total weight 0.3090125 1.151605 2.795680
|
|
* Correlation ratio 0.5194089237310477
|
|
|
|
Summary at N_det = 8869
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -153.89040932 -153.84580899 -153.78972854
|
|
# Excit. (au) 0.00000000 0.04460033 0.10068077
|
|
# Excit. (eV) 0.00000000 1.21363724 2.73966442
|
|
# PT2 -0.29429683 0.00003546 -0.27471835 0.00036509 -0.37276368 0.00000572
|
|
# rPT2 -0.26927054 0.00003245 -0.25307402 0.00033632 -0.32977300 0.00000506
|
|
#
|
|
# E+PT2 -154.18470614 0.00003546 -154.12052734 0.00036509 -154.16249222 0.00000572
|
|
# E+rPT2 -154.15967985 0.00003245 -154.09888301 0.00033632 -154.11950155 0.00000506
|
|
# Excit. (au) 0.00000000 0.00005015 0.06417880 0.00036680 0.02221392 0.00003592
|
|
# Excit. (eV) 0.00000000 0.00136463 1.74639483 0.00998125 0.60447188 0.00097742
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 8869
|
|
N_states = 3
|
|
N_sop = 1752
|
|
|
|
* State 1
|
|
< S^2 > = -5.489403666730661E-011
|
|
E = -153.890409315154
|
|
Variance = 1.00879822082165
|
|
PT norm = 0.304862367492439
|
|
PT2 = -0.294296827400848
|
|
rPT2 = -0.269270537390720
|
|
E+PT2 = -154.184706142554 +/- 3.546082587935806E-005
|
|
E+rPT2 = -154.159679852544 +/- 3.244532306101913E-005
|
|
|
|
* State 2
|
|
< S^2 > = 1.059058335230513E-010
|
|
E = -153.845808986128
|
|
Variance = 0.955180495717581
|
|
PT norm = 0.292447793199189
|
|
PT2 = -0.274718354683262
|
|
rPT2 = -0.253074019077008
|
|
E+PT2 = -154.120527340812 +/- 3.650858879699988E-004
|
|
E+rPT2 = -154.098883005205 +/- 3.363217324280779E-004
|
|
|
|
* State 3
|
|
< S^2 > = 5.076799250031710E-012
|
|
E = -153.789728543330
|
|
Variance = 1.16454139367820
|
|
PT norm = 0.361060162430322
|
|
PT2 = -0.372763675881609
|
|
rPT2 = -0.329773002755396
|
|
E+PT2 = -154.162492219212 +/- 5.722415576339389E-006
|
|
E+rPT2 = -154.119501546086 +/- 5.062451868896807E-006
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.460032902514399E-002 1.21363724343603
|
|
Delta E = 0.100680771823448 2.73966441624088
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 6.417880174272922E-002 1.74639483018527
|
|
Delta E = 2.221392334268740E-002 0.604471879037477
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 6.079684733884960E-002 1.65436712747849
|
|
Delta E = 4.017830645878462E-002 1.09330783342602
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.047287065500
|
|
Vee = 149.688469275099
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.018588868202
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.645826703416
|
|
Vee = 149.467505304890
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.882692805353
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.832555901667
|
|
Vee = 149.671707915898
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.921299835394
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3642 -154.19294900
|
|
-0.3315 -154.26917875
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3533 -154.11934972 0.07359928 2.00273925
|
|
-0.5022 -154.11289198 0.15628677 4.25278130
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4566 -154.13745270 0.05549630 1.51013192
|
|
-0.4518 -154.40338208 -0.13420333 -3.65186008
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 3697
|
|
* Number of unique beta determinants 3697
|
|
|
|
.. >>>>> [ RES MEM : 1.297009 GB ] [ VIRT MEM : 8.022091 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.524177 s ] [ CPU TIME: 3180.993138 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20549
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3829824179410934E-01
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.8875526290 0.001674 0.209E-01 -153.8248249669 0.012382 0.326E-01 -153.7864815009 0.002707 0.796E-01
|
|
2 -153.9949431113 0.000134 0.984E-02 -153.9010767609 0.000425 0.414E-02 -153.8947476856 0.000050 0.216E-02
|
|
3 -154.0019587637 0.000015 0.648E-03 -153.9029404425 0.000070 0.270E-03 -153.8960257443 0.000004 0.177E-03
|
|
4 -154.0028270932 0.000001 0.535E-04 -153.9031932407 0.000006 0.625E-05 -153.8961762654 0.000001 0.147E-04
|
|
5 -154.0029052600 0.000000 0.495E-05 -153.9032050820 0.000002 0.454E-06 -153.8961923528 0.000000 0.156E-05
|
|
6 -154.0029126505 0.000000 0.382E-06 -153.9032059331 0.000002 0.862E-07 -153.8961942405 0.000000 0.128E-06
|
|
7 -154.0029134123 0.000000 0.414E-07 -153.9032060439 0.000001 0.225E-06 -153.8961944541 0.000000 0.130E-07
|
|
8 -154.0029135054 0.000000 0.416E-08 -153.9032060482 0.000000 0.447E-07 -153.8961944780 0.000000 0.150E-08
|
|
9 -154.0029135145 0.000000 0.412E-09 -153.9032060595 0.000000 0.337E-08 -153.8961944806 0.000000 0.155E-09
|
|
10 -154.0029135154 -0.000000 0.460E-10 -153.9032060625 0.000000 0.304E-09 -153.8961944809 0.000000 0.192E-10
|
|
11 -154.0029135155 -0.000000 0.495E-11 -153.9032060629 -0.000000 0.284E-10 -153.8961944809 0.000000 0.225E-11
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.340660 GB ] [ VIRT MEM : 8.371613 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.436911 s ] [ CPU TIME: 3246.490014 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.329681 GB ] [ VIRT MEM : 8.357727 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.438827 s ] [ CPU TIME: 3246.628469 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0029135155021
|
|
* S^2 of state 1 -0.2304461049499274E-10
|
|
* Energy of state 2 -153.9032060628753
|
|
* S^2 of state 2 -0.3405026871767571E-11
|
|
* Energy of state 3 -153.8961944809359
|
|
* S^2 of state 3 0.2220927298341663E-10
|
|
* Saved determinants 20549
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3077426 0.6570137 2.795680
|
|
# Total weight 0.3087830 1.157077 2.795680
|
|
|
|
.. >>>>> [ RES MEM : 1.320484 GB ] [ VIRT MEM : 8.348446 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.280463 s ] [ CPU TIME: 3282.702645 s ] <<<<< ..
|
|
|
|
* Number of generators 18455
|
|
|
|
.. >>>>> [ RES MEM : 1.320484 GB ] [ VIRT MEM : 8.348446 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.280826 s ] [ CPU TIME: 3282.728892 s ] <<<<< ..
|
|
|
|
* Number of selectors 18455
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -154.0029135155021
|
|
* PT2 Energy denominator -153.9032060628753
|
|
* PT2 Energy denominator -153.8961944809359
|
|
|
|
.. >>>>> [ RES MEM : 1.327526 GB ] [ VIRT MEM : 8.354820 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.302621 s ] [ CPU TIME: 3284.271639 s ] <<<<< ..
|
|
|
|
* Number of generators 17523
|
|
|
|
.. >>>>> [ RES MEM : 1.327526 GB ] [ VIRT MEM : 8.354820 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.302953 s ] [ CPU TIME: 3284.296376 s ] <<<<< ..
|
|
|
|
* Number of selectors 17523
|
|
* Number of comb teeth 92
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 17803
|
|
* Number of fragmented tasks 280
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2400625057891011
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1758883499 0.387E-03 0.6973939914 0.0460977976 6.1198
|
|
14 -154.1761558737 0.446E-03 0.6999942513 0.0460948840 7.6163
|
|
24 -154.1762829379 0.285E-03 0.7004964344 0.0461235410 9.1002
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.692352 GB ] [ VIRT MEM : 8.637978 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.650307 s ] [ CPU TIME: 4009.730480 s ] <<<<< ..
|
|
|
|
* Number of generators 17613
|
|
|
|
.. >>>>> [ RES MEM : 1.692352 GB ] [ VIRT MEM : 8.637978 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.650661 s ] [ CPU TIME: 4009.756582 s ] <<<<< ..
|
|
|
|
* Number of selectors 17613
|
|
* Number of comb teeth 96
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 17891
|
|
* Number of fragmented tasks 278
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2400690857693553
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1150891193 0.120E-02 0.8019895194 0.0603464686 3.4670
|
|
6 -154.1154887172 0.527E-03 0.8044009273 0.0604062306 4.9906
|
|
11 -154.1157816121 0.385E-03 0.8061822921 0.0604439924 6.1421
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.693867 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 65.875590 s ] [ CPU TIME: 4519.934058 s ] <<<<< ..
|
|
|
|
* Number of generators 17647
|
|
|
|
.. >>>>> [ RES MEM : 1.693867 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 65.875928 s ] [ CPU TIME: 4519.959502 s ] <<<<< ..
|
|
|
|
* Number of selectors 17647
|
|
* Number of comb teeth 81
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 17867
|
|
* Number of fragmented tasks 220
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2400710794702172
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1430547614 0.993E-03 0.8922559366 0.0736829004 5.9508
|
|
22 -154.1439410447 0.327E-03 0.8966393653 0.0738645087 7.1936
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 35591
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3077426 0.6570137 2.795680
|
|
# Total weight 0.3087830 1.157077 2.795680
|
|
|
|
.. >>>>> [ RES MEM : 1.694118 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74.127538 s ] [ CPU TIME: 5101.722747 s ] <<<<< ..
|
|
|
|
* Number of generators 18455
|
|
|
|
.. >>>>> [ RES MEM : 1.694118 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74.127896 s ] [ CPU TIME: 5101.748535 s ] <<<<< ..
|
|
|
|
* Number of selectors 18455
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 2
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3154903 0.4503587 3.375000
|
|
# Total weight 0.3165569 0.7931337 3.375000
|
|
* Correlation ratio 0.7089382358699746
|
|
|
|
Summary at N_det = 20549
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.00291352 -153.90320606 -153.89619448
|
|
# Excit. (au) 0.00000000 0.09970745 0.10671903
|
|
# Excit. (eV) 0.00000000 2.71317904 2.90397398
|
|
# PT2 -0.17330997 0.00025101 -0.21238419 0.00033933 -0.24779629 0.00030758
|
|
# rPT2 -0.16567086 0.00023994 -0.20028406 0.00032000 -0.23074949 0.00028642
|
|
#
|
|
# E+PT2 -154.17622349 0.00025101 -154.11559025 0.00033933 -154.14399077 0.00030758
|
|
# E+rPT2 -154.16858438 0.00023994 -154.10349012 0.00032000 -154.12694397 0.00028642
|
|
# Excit. (au) 0.00000000 0.00035498 0.06063324 0.00042208 0.03223271 0.00039700
|
|
# Excit. (eV) 0.00000000 0.00965942 1.64991510 0.01148530 0.87709712 0.01080294
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 20549
|
|
N_states = 3
|
|
N_sop = 3516
|
|
|
|
* State 1
|
|
< S^2 > = -2.304461049499274E-011
|
|
E = -154.002913515502
|
|
Variance = 0.700218196420206
|
|
PT norm = 0.214732768195648
|
|
PT2 = -0.173309971427147
|
|
rPT2 = -0.165670861221138
|
|
E+PT2 = -154.176223486929 +/- 2.510065822062895E-004
|
|
E+rPT2 = -154.168584376723 +/- 2.399427817329650E-004
|
|
|
|
* State 2
|
|
< S^2 > = -3.405026871767571E-012
|
|
E = -153.903206062875
|
|
Variance = 0.805020321896226
|
|
PT norm = 0.245794272296595
|
|
PT2 = -0.212384185582565
|
|
rPT2 = -0.200284059329332
|
|
E+PT2 = -154.115590248458 +/- 3.393295615258293E-004
|
|
E+rPT2 = -154.103490122205 +/- 3.199969990534669E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.220927298341663E-011
|
|
E = -153.896194480936
|
|
Variance = 0.896890666946319
|
|
PT norm = 0.271801035217935
|
|
PT2 = -0.247796293741585
|
|
rPT2 = -0.230749489939202
|
|
E+PT2 = -154.143990774677 +/- 3.075796534890215E-004
|
|
E+rPT2 = -154.126943970875 +/- 2.864201360181905E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 9.970745262683067E-002 2.71317904152312
|
|
Delta E = 0.106719034566254 2.90397397875979
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 6.063323847141275E-002 1.64991510169263
|
|
Delta E = 3.223271225181565E-002 0.877097117909304
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 6.509425451864104E-002 1.77130557877700
|
|
Delta E = 4.164040584819872E-002 1.13309359984038
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.178966925036
|
|
Vee = 149.611289612791
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.114944189698
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.697710705749
|
|
Vee = 149.416607185603
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.928077850226
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.894651526583
|
|
Vee = 149.547626538121
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.001010900481
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2693 -154.18282400
|
|
-0.3642 -154.18635224
|
|
-0.3315 -154.26413506
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2531 -154.12096943 0.06185457 1.68314912
|
|
-0.3533 -154.11997825 0.06637398 1.80612882
|
|
-0.5022 -154.11531815 0.14881691 4.04951608
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3298 -154.14428668 0.03853732 1.04865433
|
|
-0.4566 -154.14107554 0.04527670 1.23204214
|
|
-0.4518 -154.27813309 -0.01399802 -0.38090580
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 7237
|
|
* Number of unique beta determinants 7237
|
|
|
|
.. >>>>> [ RES MEM : 1.698547 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74.388439 s ] [ CPU TIME: 5120.327150 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 46684
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.8341627568006516E-01
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.9836466189 0.007894 0.155E-01 -153.8866737612 0.004074 0.491E-01 -153.8588716118 0.024384 0.379E-01
|
|
2 -154.0593152098 0.000166 0.431E-02 -153.9829833055 0.000201 0.161E-02 -153.9502408699 0.001026 0.480E-02
|
|
3 -154.0634446671 0.000017 0.431E-03 -153.9845804502 0.000015 0.270E-03 -153.9529685971 0.000173 0.354E-03
|
|
4 -154.0639696035 0.000002 0.266E-04 -153.9847804599 0.000002 0.250E-04 -153.9533066190 0.000085 0.911E-05
|
|
5 -154.0640137602 0.000000 0.221E-05 -153.9848102779 0.000000 0.375E-05 -153.9533244083 0.000093 0.133E-05
|
|
6 -154.0640176618 0.000000 0.135E-06 -153.9848156071 0.000000 0.329E-06 -153.9533240094 0.000073 0.415E-05
|
|
7 -154.0640179569 0.000000 0.126E-07 -153.9848162366 0.000000 0.363E-07 -153.9533230074 0.000056 0.191E-05
|
|
8 -154.0640179841 0.000000 0.127E-08 -153.9848163091 0.000000 0.419E-08 -153.9533219143 0.000007 0.134E-05
|
|
9 -154.0640179869 0.000000 0.147E-09 -153.9848163165 0.000000 0.413E-09 -153.9533226763 0.000000 0.812E-07
|
|
10 -154.0640179872 -0.000000 0.121E-10 -153.9848163173 0.000000 0.356E-10 -153.9533228062 0.000000 0.588E-08
|
|
11 -154.0640179872 -0.000000 0.867E-12 -153.9848163174 0.000000 0.257E-11 -153.9533228173 0.000000 0.699E-09
|
|
12 -154.0640179872 -0.000000 0.687E-13 -153.9848163174 0.000000 0.229E-12 -153.9533228186 0.000000 0.907E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.752960 GB ] [ VIRT MEM : 8.689960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.827495 s ] [ CPU TIME: 5295.176157 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 8.658215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 76.831718 s ] [ CPU TIME: 5295.480121 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0640179872450
|
|
* S^2 of state 1 -0.4662495466774061E-11
|
|
* Energy of state 2 -153.9848163173679
|
|
* S^2 of state 2 0.2313478169667192E-10
|
|
* Energy of state 3 -153.9533228186095
|
|
* S^2 of state 3 0.2327240948272537E-09
|
|
* Saved determinants 46684
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3154903 0.4503587 3.375000
|
|
# Total weight 0.3154903 0.4532927 5.314685
|
|
|
|
.. >>>>> [ RES MEM : 1.710068 GB ] [ VIRT MEM : 8.640484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 78.108818 s ] [ CPU TIME: 5346.366675 s ] <<<<< ..
|
|
|
|
* Number of generators 44423
|
|
|
|
.. >>>>> [ RES MEM : 1.710068 GB ] [ VIRT MEM : 8.640484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 78.109217 s ] [ CPU TIME: 5346.396304 s ] <<<<< ..
|
|
|
|
* Number of selectors 44423
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* PT2 Energy denominator -154.0640179872450
|
|
* PT2 Energy denominator -153.9848163173679
|
|
* PT2 Energy denominator -153.9533228186095
|
|
|
|
.. >>>>> [ RES MEM : 1.726429 GB ] [ VIRT MEM : 8.655136 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 78.145549 s ] [ CPU TIME: 5349.004419 s ] <<<<< ..
|
|
|
|
* Number of generators 42301
|
|
|
|
.. >>>>> [ RES MEM : 1.726429 GB ] [ VIRT MEM : 8.655136 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 78.145948 s ] [ CPU TIME: 5349.033527 s ] <<<<< ..
|
|
|
|
* Number of selectors 42301
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 47243
|
|
* Number of fragmented tasks 3862
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5324779013916850
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1821841398 0.659E-03 0.5255783936 0.0285814144 5.3094
|
|
4 -154.1817811218 0.717E-03 0.5238592059 0.0284787773 6.4533
|
|
6 -154.1825680405 0.687E-03 0.5265026119 0.0287008940 8.2639
|
|
8 -154.1826733622 0.535E-03 0.5276921801 0.0287047299 9.4134
|
|
12 -154.1826005017 0.378E-03 0.5279482831 0.0286664710 11.1425
|
|
15 -154.1825476629 0.330E-03 0.5269609010 0.0286809895 12.3349
|
|
19 -154.1824296765 0.316E-03 0.5264488769 0.0286567987 14.3090
|
|
24 -154.1823628122 0.292E-03 0.5264781167 0.0286320540 15.6793
|
|
28 -154.1823035381 0.248E-03 0.5262175174 0.0286197268 17.8562
|
|
32 -154.1823465645 0.237E-03 0.5262218563 0.0286374993 19.8311
|
|
40 -154.1823310780 0.181E-03 0.5262582031 0.0286254244 21.3476
|
|
43 -154.1821840377 0.185E-03 0.5255156974 0.0285951225 22.8396
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 2.351898 GB ] [ VIRT MEM : 9.165340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.100673 s ] [ CPU TIME: 7039.400393 s ] <<<<< ..
|
|
|
|
* Number of generators 42320
|
|
|
|
.. >>>>> [ RES MEM : 2.351898 GB ] [ VIRT MEM : 9.165340 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.101067 s ] [ CPU TIME: 7039.428696 s ] <<<<< ..
|
|
|
|
* Number of selectors 42320
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 46402
|
|
* Number of fragmented tasks 3053
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5324792653322220
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1352506682 0.666E-03 0.6299696606 0.0385020829 5.8315
|
|
5 -154.1358937524 0.640E-03 0.6338796313 0.0386062172 7.1824
|
|
7 -154.1356591999 0.778E-03 0.6317501630 0.0385986187 8.6223
|
|
8 -154.1356913118 0.670E-03 0.6316250891 0.0386146605 10.1875
|
|
14 -154.1356245792 0.462E-03 0.6323905311 0.0385579179 12.5793
|
|
22 -154.1357419975 0.311E-03 0.6330322799 0.0385832225 13.7136
|
|
24 -154.1356359219 0.312E-03 0.6327331388 0.0385505832 15.2033
|
|
29 -154.1358197432 0.311E-03 0.6336862858 0.0385884831 16.5404
|
|
32 -154.1357496897 0.292E-03 0.6334626493 0.0385695191 18.5473
|
|
42 -154.1357840084 0.255E-03 0.6335395308 0.0385783893 20.1758
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 2.457390 GB ] [ VIRT MEM : 9.275604 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 122.560654 s ] [ CPU TIME: 8490.451407 s ] <<<<< ..
|
|
|
|
* Number of generators 41886
|
|
|
|
.. >>>>> [ RES MEM : 2.457390 GB ] [ VIRT MEM : 9.275604 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 122.561046 s ] [ CPU TIME: 8490.480870 s ] <<<<< ..
|
|
|
|
* Number of selectors 41886
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 45664
|
|
* Number of fragmented tasks 2866
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5324481100589037
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1129576774 0.288E-03 0.6583091101 0.0416748092 4.8513
|
|
4 -154.1127490545 0.317E-03 0.6559700383 0.0417031044 6.2896
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 80859
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.3154903 0.4503587 3.375000
|
|
# Total weight 0.3154903 0.4532927 5.314685
|
|
|
|
.. >>>>> [ RES MEM : 2.402271 GB ] [ VIRT MEM : 9.210880 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 129.534966 s ] [ CPU TIME: 8984.369764 s ] <<<<< ..
|
|
|
|
* Number of generators 44423
|
|
|
|
.. >>>>> [ RES MEM : 2.402271 GB ] [ VIRT MEM : 9.210880 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 129.535362 s ] [ CPU TIME: 8984.398659 s ] <<<<< ..
|
|
|
|
* Number of selectors 44423
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2137975 0.8285732 3.375000
|
|
# Total weight 0.2137975 0.8339713 5.314685
|
|
* Correlation ratio 0.8018467856831736
|
|
|
|
Summary at N_det = 46684
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.06401799 -153.98481632 -153.95332282
|
|
# Excit. (au) 0.00000000 0.07920167 0.11069517
|
|
# Excit. (eV) 0.00000000 2.15518805 3.01217014
|
|
# PT2 -0.11810141 0.00017194 -0.15096769 0.00025463 -0.15953567 0.00025581
|
|
# rPT2 -0.11481947 0.00016716 -0.14535994 0.00024517 -0.15314539 0.00024556
|
|
#
|
|
# E+PT2 -154.18211940 0.00017194 -154.13578401 0.00025463 -154.11285849 0.00025581
|
|
# E+rPT2 -154.17883746 0.00016716 -154.13017626 0.00024517 -154.10646821 0.00024556
|
|
# Excit. (au) 0.00000000 0.00024316 0.04633539 0.00030724 0.06926091 0.00030822
|
|
# Excit. (eV) 0.00000000 0.00661672 1.26085063 0.00836056 1.88468614 0.00838712
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 46684
|
|
N_states = 3
|
|
N_sop = 7517
|
|
|
|
* State 1
|
|
< S^2 > = -4.662495466774061E-012
|
|
E = -154.064017987245
|
|
Variance = 0.525130181840337
|
|
PT norm = 0.169066396633176
|
|
PT2 = -0.118101409659653
|
|
rPT2 = -0.114819473388285
|
|
E+PT2 = -154.182119396905 +/- 1.719398748904574E-004
|
|
E+rPT2 = -154.178837460633 +/- 1.671618141245133E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.313478169667192E-011
|
|
E = -153.984816317368
|
|
Variance = 0.633539530775655
|
|
PT norm = 0.196413821526276
|
|
PT2 = -0.150967691037703
|
|
rPT2 = -0.145359938734532
|
|
E+PT2 = -154.135784008406 +/- 2.546290864717865E-004
|
|
E+rPT2 = -154.130176256102 +/- 2.451707922082821E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.327240948272537E-010
|
|
E = -153.953322818610
|
|
Variance = 0.656828258300803
|
|
PT norm = 0.204271476615973
|
|
PT2 = -0.159535666411847
|
|
rPT2 = -0.153145393662026
|
|
E+PT2 = -154.112858485021 +/- 2.558063151333872E-004
|
|
E+rPT2 = -154.106468212272 +/- 2.455598783233949E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 7.920166987707944E-002 2.15518805367914
|
|
Delta E = 0.110695168635431 3.01217014001518
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 4.633538849902971E-002 1.26085063497620
|
|
Delta E = 6.926091188323685E-002 1.88468614499344
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 4.866120453081635E-002 1.32413933753186
|
|
Delta E = 7.236924836169578E-002 1.96926832180343
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.118077687552
|
|
Vee = 149.477641149699
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.126598943563
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.999260598350
|
|
Vee = 149.480904546927
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.083720127010
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.726858477352
|
|
Vee = 149.362989828386
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.960726223312
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1657 -154.20198833
|
|
-0.2693 -154.19073810
|
|
-0.3642 -154.19053314
|
|
-0.3315 -154.24598555
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2003 -154.20080269 0.00118564 0.03226284
|
|
-0.2531 -154.16909249 0.02164561 0.58900722
|
|
-0.3533 -154.14637637 0.04415677 1.20156738
|
|
-0.5022 -154.13305940 0.11292615 3.07287825
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2307 -154.06606096 0.13592736 3.69877344
|
|
-0.3298 -154.10168225 0.08905584 2.42333384
|
|
-0.4566 -154.11510525 0.07542789 2.05249822
|
|
-0.4518 -154.19805728 0.04792828 1.30419542
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 16820
|
|
* Number of unique alpha determinants 16820
|
|
|
|
.. >>>>> [ RES MEM : 2.412689 GB ] [ VIRT MEM : 9.212223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.385632 s ] [ CPU TIME: 9044.962389 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 114647
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.2018587030470371
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0452139340 0.006999 0.831E-02 -153.9613602801 0.008393 0.164E-01 -153.8819308595 0.035167 0.513E-01
|
|
2 -154.0715101402 0.000210 0.720E-03 -154.0119132047 0.002074 0.547E-02 -154.0043046941 0.000257 0.181E-02
|
|
3 -154.0722929844 0.000021 0.109E-03 -154.0172071263 0.000271 0.807E-03 -154.0054819598 0.000040 0.182E-03
|
|
4 -154.0723958907 0.000002 0.357E-05 -154.0179904636 0.000044 0.321E-04 -154.0056753747 0.000003 0.672E-05
|
|
5 -154.0724034076 0.000000 0.311E-06 -154.0180596321 0.000016 0.293E-05 -154.0056873118 0.000000 0.931E-06
|
|
6 -154.0724039751 0.000000 0.240E-07 -154.0180658618 0.000017 0.378E-06 -154.0056886275 0.000000 0.771E-07
|
|
7 -154.0724040244 0.000000 0.233E-08 -154.0180663898 0.000014 0.824E-06 -154.0056887720 0.000000 0.691E-08
|
|
8 -154.0724040291 0.000000 0.226E-09 -154.0180663230 0.000011 0.390E-06 -154.0056887862 0.000000 0.786E-09
|
|
9 -154.0724040295 0.000000 0.205E-10 -154.0180661602 0.000003 0.370E-06 -154.0056887877 0.000000 0.116E-09
|
|
10 -154.0724040296 -0.000000 0.206E-11 -154.0180662068 0.000000 0.384E-07 -154.0056887879 0.000000 0.126E-10
|
|
11 -154.0724040296 -0.000000 0.234E-12 -154.0180662499 0.000000 0.427E-08 -154.0056887879 0.000000 0.143E-11
|
|
12 -154.0724040296 -0.000000 0.276E-13 -154.0180662576 0.000000 0.513E-09 -154.0056887879 0.000000 0.191E-12
|
|
13 -154.0724040296 -0.000000 0.273E-14 -154.0180662587 0.000000 0.663E-10 -154.0056887879 0.000000 0.235E-13
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.525120 GB ] [ VIRT MEM : 9.331589 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 138.884300 s ] [ CPU TIME: 9643.969067 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.453415 GB ] [ VIRT MEM : 9.254433 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 138.894010 s ] [ CPU TIME: 9644.667573 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0724040295903
|
|
* S^2 of state 1 -0.2246124139137189E-11
|
|
* Energy of state 2 -154.0180662586640
|
|
* S^2 of state 2 0.1418291577488898E-09
|
|
* Energy of state 3 -154.0056887879303
|
|
* S^2 of state 3 0.2178836348263932E-10
|
|
* Saved determinants 114647
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2137975 0.8285732 3.375000
|
|
# Total weight 0.2137975 1.068220 3.417256
|
|
|
|
.. >>>>> [ RES MEM : 2.406837 GB ] [ VIRT MEM : 9.203159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 141.229483 s ] [ CPU TIME: 9705.076880 s ] <<<<< ..
|
|
|
|
* Number of generators 111367
|
|
|
|
.. >>>>> [ RES MEM : 2.406837 GB ] [ VIRT MEM : 9.203159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 141.230077 s ] [ CPU TIME: 9705.120170 s ] <<<<< ..
|
|
|
|
* Number of selectors 111367
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 12
|
|
* PT2 Energy denominator -154.0724040295903
|
|
* PT2 Energy denominator -154.0180662586640
|
|
* PT2 Energy denominator -154.0056887879303
|
|
|
|
.. >>>>> [ RES MEM : 2.446003 GB ] [ VIRT MEM : 9.239403 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 141.332788 s ] [ CPU TIME: 9712.495922 s ] <<<<< ..
|
|
|
|
* Number of generators 100371
|
|
|
|
.. >>>>> [ RES MEM : 2.446003 GB ] [ VIRT MEM : 9.239403 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 141.333309 s ] [ CPU TIME: 9712.534326 s ] <<<<< ..
|
|
|
|
* Number of selectors 100371
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 11
|
|
* Number of tasks 112013
|
|
* Number of fragmented tasks 4333
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.292362008877099
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1871835076 0.150E-02 0.5153366182 0.0274886538 8.5354
|
|
4 -154.1865553571 0.109E-02 0.5130123876 0.0273167327 10.4363
|
|
6 -154.1868705961 0.724E-03 0.5125781117 0.0274699892 12.9421
|
|
9 -154.1869744980 0.515E-03 0.5130425375 0.0274924051 14.7397
|
|
11 -154.1870404599 0.391E-03 0.5128544650 0.0275282289 15.8701
|
|
14 -154.1871942964 0.276E-03 0.5148322698 0.0275164146 17.1673
|
|
17 -154.1872314997 0.250E-03 0.5147120188 0.0275396782 18.1994
|
|
19 -154.1872153152 0.223E-03 0.5147464185 0.0275308340 19.6841
|
|
20 -154.1870665264 0.254E-03 0.5141321790 0.0274923840 20.9291
|
|
24 -154.1871814747 0.203E-03 0.5146493304 0.0275164446 22.0126
|
|
27 -154.1871947787 0.212E-03 0.5148690783 0.0275151983 24.4125
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 2.843830 GB ] [ VIRT MEM : 9.331749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 166.342949 s ] [ CPU TIME: 11466.139402 s ] <<<<< ..
|
|
|
|
* Number of generators 108995
|
|
|
|
.. >>>>> [ RES MEM : 2.843830 GB ] [ VIRT MEM : 9.331749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 166.343488 s ] [ CPU TIME: 11466.177740 s ] <<<<< ..
|
|
|
|
* Number of selectors 108995
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 11
|
|
* Number of tasks 121847
|
|
* Number of fragmented tasks 4978
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.292981094308197
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1138372144 0.146E-02 0.4452185823 0.0220741811 10.2252
|
|
5 -154.1134951547 0.865E-03 0.4434921571 0.0220164945 14.7462
|
|
8 -154.1134376222 0.622E-03 0.4427585480 0.0220292386 16.3763
|
|
9 -154.1135957481 0.565E-03 0.4438255066 0.0220505828 17.5762
|
|
12 -154.1139384056 0.425E-03 0.4455002511 0.0221222154 18.8522
|
|
14 -154.1141806706 0.435E-03 0.4470200811 0.0221609398 20.1563
|
|
18 -154.1142057800 0.405E-03 0.4470984370 0.0221669689 22.7252
|
|
20 -154.1142541788 0.372E-03 0.4472685251 0.0221804308 24.2263
|
|
22 -154.1140932920 0.351E-03 0.4461952210 0.0221603854 25.6912
|
|
25 -154.1140197896 0.321E-03 0.4459427003 0.0221388667 26.8917
|
|
28 -154.1140720375 0.290E-03 0.4463029872 0.0221460298 28.7747
|
|
30 -154.1140534937 0.267E-03 0.4461040534 0.0221474180 30.5243
|
|
33 -154.1140397891 0.235E-03 0.4460403767 0.0221425316 33.4748
|
|
39 -154.1140909007 0.199E-03 0.4464344164 0.0221459919 35.5976
|
|
43 -154.1141601774 0.196E-03 0.4467760060 0.0221629503 38.0296
|
|
48 -154.1141963012 0.178E-03 0.4470753584 0.0221663433 39.6435
|
|
54 -154.1140671296 0.159E-03 0.4462217232 0.0221467608 41.7030
|
|
61 -154.1140218187 0.136E-03 0.4458124838 0.0221433438 42.8358
|
|
67 -154.1139780227 0.130E-03 0.4455117665 0.0221376343 44.2102
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.393856 GB ] [ VIRT MEM : 9.843468 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.144371 s ] [ CPU TIME: 14646.477704 s ] <<<<< ..
|
|
|
|
* Number of generators 100901
|
|
|
|
.. >>>>> [ RES MEM : 3.393856 GB ] [ VIRT MEM : 9.843468 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.144901 s ] [ CPU TIME: 14646.516371 s ] <<<<< ..
|
|
|
|
* Number of selectors 100901
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 11
|
|
* Number of tasks 111713
|
|
* Number of fragmented tasks 4106
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.292400055639446
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1310435500 0.133E-02 0.5462267320 0.0308849200 9.2954
|
|
5 -154.1306275152 0.115E-02 0.5456742149 0.0307405526 10.7543
|
|
6 -154.1305716212 0.875E-03 0.5464356300 0.0306785713 12.1678
|
|
8 -154.1307793738 0.734E-03 0.5469308183 0.0307395051 14.1497
|
|
9 -154.1309900852 0.688E-03 0.5477573080 0.0307893743 16.6746
|
|
14 -154.1315735059 0.465E-03 0.5499116374 0.0309443526 18.2023
|
|
18 -154.1317753214 0.440E-03 0.5511391511 0.0309736493 19.3874
|
|
19 -154.1317534468 0.416E-03 0.5510380830 0.0309702433 21.9124
|
|
23 -154.1314270202 0.349E-03 0.5495093828 0.0308990886 23.0433
|
|
29 -154.1314265934 0.297E-03 0.5497519177 0.0308905488 25.4722
|
|
31 -154.1314861552 0.275E-03 0.5501260204 0.0308987151 26.6673
|
|
35 -154.1316237982 0.294E-03 0.5509953003 0.0309192377 27.9324
|
|
38 -154.1315990302 0.262E-03 0.5508611514 0.0309149844 28.9594
|
|
41 -154.1315933901 0.236E-03 0.5509062487 0.0309101363 30.1023
|
|
43 -154.1316507733 0.241E-03 0.5512396766 0.0309194509 31.1763
|
|
45 -154.1316853772 0.235E-03 0.5513497363 0.0309289364 34.1535
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 198574
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2137975 0.8285732 3.375000
|
|
# Total weight 0.2137975 1.068220 3.417256
|
|
|
|
.. >>>>> [ RES MEM : 3.365612 GB ] [ VIRT MEM : 9.811543 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 246.209120 s ] [ CPU TIME: 17133.471852 s ] <<<<< ..
|
|
|
|
* Number of generators 111367
|
|
|
|
.. >>>>> [ RES MEM : 3.365612 GB ] [ VIRT MEM : 9.811543 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 246.209683 s ] [ CPU TIME: 17133.512435 s ] <<<<< ..
|
|
|
|
* Number of selectors 111367
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 12
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2885373 0.7296887 3.375000
|
|
# Total weight 0.2885373 0.9407357 3.417256
|
|
* Correlation ratio 0.8089433084071224
|
|
|
|
Summary at N_det = 114647
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.07240403 -154.01806626 -154.00568879
|
|
# Excit. (au) 0.00000000 0.05433777 0.06671524
|
|
# Excit. (eV) 0.00000000 1.47860664 1.81541490
|
|
# PT2 -0.11479075 0.00021158 -0.09591176 0.00012954 -0.12585091 0.00020628
|
|
# rPT2 -0.11171684 0.00020591 -0.09383449 0.00012674 -0.12207888 0.00020010
|
|
#
|
|
# E+PT2 -154.18719478 0.00021158 -154.11397802 0.00012954 -154.13153970 0.00020628
|
|
# E+rPT2 -154.18412087 0.00020591 -154.11190075 0.00012674 -154.12776766 0.00020010
|
|
# Excit. (au) 0.00000000 0.00029921 0.07321676 0.00024808 0.05565508 0.00029549
|
|
# Excit. (eV) 0.00000000 0.00814200 1.99233019 0.00675069 1.51445249 0.00804083
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 114647
|
|
N_states = 3
|
|
N_sop = 13518
|
|
|
|
* State 1
|
|
< S^2 > = -2.246124139137189E-012
|
|
E = -154.072404029590
|
|
Variance = 0.514869078299118
|
|
PT norm = 0.165877057910236
|
|
PT2 = -0.114790749098934
|
|
rPT2 = -0.111716838139501
|
|
E+PT2 = -154.187194778689 +/- 2.115753338227654E-004
|
|
E+rPT2 = -154.184120867730 +/- 2.059096879193404E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.418291577488898E-010
|
|
E = -154.018066258664
|
|
Variance = 0.445511766495591
|
|
PT norm = 0.148787211362434
|
|
PT2 = -9.591176398837375E-002
|
|
rPT2 = -9.383449035935477E-002
|
|
E+PT2 = -154.113978022652 +/- 1.295418155461040E-004
|
|
E+rPT2 = -154.111900749023 +/- 1.267361764242776E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.178836348263932E-011
|
|
E = -154.005688787930
|
|
Variance = 0.550585870990444
|
|
PT norm = 0.175779184366511
|
|
PT2 = -0.125850909426995
|
|
rPT2 = -0.122078877017439
|
|
E+PT2 = -154.131539697357 +/- 2.062841306009797E-004
|
|
E+rPT2 = -154.127767664948 +/- 2.001013351826013E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.433777092630976E-002 1.47860663728035
|
|
Delta E = 6.671524166006293E-002 1.81541490283269
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.321675603686995E-002 1.99233018930915
|
|
Delta E = 5.565508133200220E-002 1.51445249322937
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.222011870646838E-002 1.96521029560406
|
|
Delta E = 5.635320278213385E-002 1.53344935291271
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.150332457804
|
|
Vee = 149.492261711068
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.135847110101
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.806880966377
|
|
Vee = 149.303567025902
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.035428074767
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.958638245267
|
|
Vee = 149.420670224784
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.082459625509
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1148 -154.37436093
|
|
-0.1657 -154.20985060
|
|
-0.2693 -154.19600765
|
|
-0.3642 -154.19454154
|
|
-0.3315 -154.24354382
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1454 -154.07861869 0.29574224 8.04755944
|
|
-0.2003 -154.12741785 0.08243275 2.24311018
|
|
-0.2531 -154.13279314 0.06321451 1.72015510
|
|
-0.3533 -154.13156802 0.06297352 1.71359739
|
|
-0.5022 -154.12707413 0.11646969 3.16930296
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1531 -154.21146592 0.16289501 4.43260081
|
|
-0.2307 -154.11287605 0.09697456 2.63881308
|
|
-0.3298 -154.11877785 0.07722980 2.10153064
|
|
-0.4566 -154.12324826 0.07129328 1.93998968
|
|
-0.4518 -154.18360808 0.05993574 1.63093527
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 34339
|
|
* Number of unique alpha determinants 34339
|
|
|
|
.. >>>>> [ RES MEM : 3.435490 GB ] [ VIRT MEM : 9.867859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 248.463844 s ] [ CPU TIME: 17294.470526 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 272223
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.4625903666019440
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0432914312 0.012264 0.204E-01 -153.9804389120 0.009810 0.231E-01 -153.9480900539 0.037547 0.299E-01
|
|
2 -154.1047405093 0.000591 0.942E-03 -154.0486179458 0.000483 0.177E-02 -154.0206765190 0.002140 0.349E-02
|
|
3 -154.1070719356 0.000044 0.116E-03 -154.0519579684 0.000035 0.291E-03 -154.0238314332 0.000331 0.571E-03
|
|
4 -154.1072592947 0.000006 0.177E-04 -154.0525631407 0.000006 0.894E-04 -154.0243568995 0.000054 0.239E-04
|
|
5 -154.1072833999 0.000001 0.257E-05 -154.0527354594 0.000002 0.184E-04 -154.0244054073 0.000018 0.232E-05
|
|
6 -154.1072869421 0.000000 0.284E-06 -154.0527626298 0.000000 0.149E-05 -154.0244103231 0.000015 0.380E-06
|
|
7 -154.1072875214 0.000000 0.313E-07 -154.0527657446 0.000000 0.187E-06 -154.0244108346 0.000016 0.254E-06
|
|
8 -154.1072876019 0.000000 0.373E-08 -154.0527661793 0.000000 0.338E-07 -154.0244105847 0.000009 0.950E-06
|
|
9 -154.1072876121 0.000000 0.516E-09 -154.0527662541 0.000000 0.498E-08 -154.0244103306 0.000001 0.120E-06
|
|
10 -154.1072876135 0.000000 0.712E-10 -154.0527662669 0.000000 0.708E-09 -154.0244104765 0.000000 0.146E-07
|
|
11 -154.1072876137 0.000000 0.971E-11 -154.0527662685 0.000000 0.806E-10 -154.0244105043 0.000000 0.175E-08
|
|
12 -154.1072876137 0.000000 0.121E-11 -154.0527662687 -0.000000 0.975E-11 -154.0244105080 0.000000 0.275E-09
|
|
13 -154.1072876137 0.000000 0.142E-12 -154.0527662687 -0.000000 0.133E-11 -154.0244105086 0.000000 0.412E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.589722 GB ] [ VIRT MEM : 10.036057 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 273.160927 s ] [ CPU TIME: 19005.190729 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.419476 GB ] [ VIRT MEM : 9.852943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 273.195007 s ] [ CPU TIME: 19007.639210 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1072876137353
|
|
* S^2 of state 1 0.1178985201707520E-10
|
|
* Energy of state 2 -154.0527662687007
|
|
* S^2 of state 2 -0.5633116231885283E-11
|
|
* Energy of state 3 -154.0244105086128
|
|
* S^2 of state 3 0.1377736770773525E-09
|
|
* Saved determinants 272223
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2885373 0.7296887 3.375000
|
|
# Total weight 0.2885373 0.7621294 3.497569
|
|
|
|
.. >>>>> [ RES MEM : 3.262047 GB ] [ VIRT MEM : 9.689346 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 278.503353 s ] [ CPU TIME: 19102.033324 s ] <<<<< ..
|
|
|
|
* Number of generators 268370
|
|
|
|
.. >>>>> [ RES MEM : 3.262047 GB ] [ VIRT MEM : 9.689346 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 278.504310 s ] [ CPU TIME: 19102.101591 s ] <<<<< ..
|
|
|
|
* Number of selectors 268370
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 27
|
|
* PT2 Energy denominator -154.1072876137353
|
|
* PT2 Energy denominator -154.0527662687007
|
|
* PT2 Energy denominator -154.0244105086128
|
|
|
|
.. >>>>> [ RES MEM : 3.402008 GB ] [ VIRT MEM : 9.833424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 278.778027 s ] [ CPU TIME: 19121.486707 s ] <<<<< ..
|
|
|
|
* Number of generators 254407
|
|
|
|
.. >>>>> [ RES MEM : 3.402008 GB ] [ VIRT MEM : 9.833424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 278.778923 s ] [ CPU TIME: 19121.550784 s ] <<<<< ..
|
|
|
|
* Number of selectors 254407
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 26
|
|
* Number of tasks 285688
|
|
* Number of fragmented tasks 5778
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.055631961263716
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1925171742 0.235E-02 0.4130095328 0.0188220402 18.5556
|
|
4 -154.1915520381 0.192E-02 0.4082888092 0.0186153308 23.2626
|
|
5 -154.1913575426 0.147E-02 0.4073437285 0.0185754782 24.8566
|
|
7 -154.1902307751 0.128E-02 0.4018758539 0.0183370297 30.4106
|
|
9 -154.1901816375 0.990E-03 0.4020020568 0.0182975992 32.9246
|
|
12 -154.1899783779 0.767E-03 0.4013875440 0.0182356880 35.2596
|
|
17 -154.1901053385 0.625E-03 0.4020142096 0.0182670961 39.5776
|
|
19 -154.1902029407 0.529E-03 0.4028182541 0.0182791801 42.7336
|
|
22 -154.1903703868 0.505E-03 0.4039886842 0.0183045299 44.8717
|
|
26 -154.1903661132 0.431E-03 0.4039604713 0.0183049288 47.3596
|
|
28 -154.1904322154 0.379E-03 0.4044382517 0.0183141758 50.4712
|
|
30 -154.1904159979 0.343E-03 0.4042402028 0.0183131491 55.5849
|
|
33 -154.1903943916 0.320E-03 0.4038804486 0.0183200794 56.6796
|
|
36 -154.1903776710 0.292E-03 0.4038688399 0.0183149703 59.5737
|
|
40 -154.1904088617 0.274E-03 0.4040823854 0.0183160356 61.1486
|
|
42 -154.1903488133 0.257E-03 0.4036486300 0.0183090760 63.1487
|
|
43 -154.1903264478 0.252E-03 0.4035082785 0.0183057366 64.9756
|
|
47 -154.1903319678 0.227E-03 0.4032825330 0.0183161386 66.5436
|
|
51 -154.1903676877 0.193E-03 0.4032546527 0.0183309908 69.2787
|
|
56 -154.1903731294 0.180E-03 0.4034032943 0.0183276604 70.6104
|
|
60 -154.1903867620 0.168E-03 0.4033730358 0.0183345237 74.2376
|
|
68 -154.1903389801 0.136E-03 0.4032187337 0.0183208563 75.8979
|
|
69 -154.1903473064 0.134E-03 0.4032986087 0.0183213693 77.8876
|
|
74 -154.1902677613 0.124E-03 0.4029433968 0.0183043515 79.3546
|
|
78 -154.1903256594 0.114E-03 0.4033848808 0.0183109350 82.1514
|
|
82 -154.1903257466 0.108E-03 0.4035000146 0.0183065190 83.1548
|
|
84 -154.1903077800 0.106E-03 0.4033509591 0.0183052461 85.0255
|
|
91 -154.1904026222 0.102E-03 0.4039276051 0.0183211491 89.2447
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 4.120850 GB ] [ VIRT MEM : 10.306740 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 369.563167 s ] [ CPU TIME: 25544.075015 s ] <<<<< ..
|
|
|
|
* Number of generators 254815
|
|
|
|
.. >>>>> [ RES MEM : 4.120850 GB ] [ VIRT MEM : 10.306740 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 369.564082 s ] [ CPU TIME: 25544.141456 s ] <<<<< ..
|
|
|
|
* Number of selectors 254815
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 26
|
|
* Number of tasks 290897
|
|
* Number of fragmented tasks 6826
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.055661250092089
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1330615141 0.144E-02 0.3939987188 0.0174465269 19.9146
|
|
5 -154.1324269629 0.877E-03 0.3921957410 0.0172692548 24.3224
|
|
7 -154.1323310416 0.584E-03 0.3908435466 0.0172765530 28.6671
|
|
9 -154.1327649888 0.551E-03 0.3926825159 0.0173828236 32.6388
|
|
12 -154.1324013910 0.463E-03 0.3912421665 0.0172951651 35.2141
|
|
13 -154.1323434833 0.436E-03 0.3910393358 0.0172778735 36.6315
|
|
15 -154.1325892019 0.460E-03 0.3921226740 0.0173337097 37.8677
|
|
18 -154.1329054168 0.407E-03 0.3938996728 0.0173885550 39.9925
|
|
20 -154.1329133402 0.354E-03 0.3938832446 0.0173927476 44.8493
|
|
25 -154.1329313416 0.303E-03 0.3942024362 0.0173913359 47.3793
|
|
27 -154.1330747452 0.299E-03 0.3948412205 0.0174238167 51.9672
|
|
29 -154.1332064305 0.283E-03 0.3957611426 0.0174408802 53.8774
|
|
30 -154.1332378286 0.275E-03 0.3960298435 0.0174438615 55.4598
|
|
32 -154.1332049598 0.258E-03 0.3957978100 0.0174378837 56.4803
|
|
36 -154.1331165172 0.239E-03 0.3953335499 0.0174215094 59.6324
|
|
37 -154.1330681333 0.226E-03 0.3950709254 0.0174133458 60.9583
|
|
42 -154.1331885625 0.204E-03 0.3955883332 0.0174424836 65.6183
|
|
48 -154.1331066038 0.233E-03 0.3949772137 0.0174337439 67.1235
|
|
51 -154.1331851733 0.216E-03 0.3954921757 0.0174460320 69.2973
|
|
52 -154.1331726367 0.212E-03 0.3953652842 0.0174458638 70.6903
|
|
55 -154.1331599226 0.207E-03 0.3953271487 0.0174434429 77.3477
|
|
69 -154.1332102292 0.181E-03 0.3954486992 0.0174583230 78.6433
|
|
74 -154.1331692875 0.181E-03 0.3951315415 0.0174541566 81.1923
|
|
77 -154.1331277125 0.169E-03 0.3947915639 0.0174502827 83.2688
|
|
84 -154.1331533835 0.153E-03 0.3950021125 0.0174522574 86.5191
|
|
85 -154.1331399559 0.152E-03 0.3949334414 0.0174494662 87.5683
|
|
92 -154.1331708191 0.151E-03 0.3950280596 0.0174572408 89.7254
|
|
101 -154.1331957758 0.138E-03 0.3951165394 0.0174635237 91.1590
|
|
103 -154.1332036157 0.140E-03 0.3951565173 0.0174655598 92.1879
|
|
104 -154.1332222466 0.140E-03 0.3952464086 0.0174695170 93.6840
|
|
107 -154.1332438973 0.138E-03 0.3953709091 0.0174733181 96.3157
|
|
113 -154.1332539788 0.134E-03 0.3954155732 0.0174754818 97.7321
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 4.499142 GB ] [ VIRT MEM : 10.506004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 469.521924 s ] [ CPU TIME: 32645.747282 s ] <<<<< ..
|
|
|
|
* Number of generators 245782
|
|
|
|
.. >>>>> [ RES MEM : 4.499142 GB ] [ VIRT MEM : 10.506004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 469.532815 s ] [ CPU TIME: 32646.519549 s ] <<<<< ..
|
|
|
|
* Number of selectors 245782
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 25
|
|
* Number of tasks 274234
|
|
* Number of fragmented tasks 5293
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.054972764626145
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1147667730 0.995E-03 0.4264833281 0.0204432480 22.3937
|
|
6 -154.1149795807 0.867E-03 0.4285055786 0.0204640294 24.0414
|
|
7 -154.1146710772 0.775E-03 0.4270078266 0.0204006543 25.4824
|
|
8 -154.1149241120 0.717E-03 0.4288779409 0.0204355724 27.0194
|
|
9 -154.1146041267 0.709E-03 0.4274067058 0.0203646727 31.0568
|
|
10 -154.1144289556 0.659E-03 0.4266583751 0.0203219982 34.2474
|
|
15 -154.1148788711 0.402E-03 0.4294931646 0.0203920961 35.5394
|
|
17 -154.1148231721 0.373E-03 0.4290960276 0.0203848834 38.7834
|
|
20 -154.1147778450 0.324E-03 0.4288682092 0.0203770895 40.0104
|
|
22 -154.1146477354 0.319E-03 0.4278437707 0.0203652840 41.9884
|
|
24 -154.1146134460 0.294E-03 0.4276732128 0.0203604013 43.4202
|
|
27 -154.1145502236 0.264E-03 0.4275345233 0.0203412034 45.4024
|
|
28 -154.1145966259 0.254E-03 0.4277838497 0.0203505133 47.0346
|
|
29 -154.1146069003 0.245E-03 0.4277358978 0.0203553754 49.8534
|
|
30 -154.1146389658 0.246E-03 0.4278466366 0.0203636673 51.3794
|
|
32 -154.1146744578 0.233E-03 0.4281088822 0.0203678873 53.2024
|
|
35 -154.1147465649 0.218E-03 0.4284496205 0.0203839111 55.0364
|
|
37 -154.1147134968 0.210E-03 0.4283042390 0.0203761882 57.6934
|
|
44 -154.1146966792 0.177E-03 0.4281425716 0.0203737328 61.8814
|
|
48 -154.1147229003 0.160E-03 0.4282638614 0.0203798247 63.5924
|
|
52 -154.1147106176 0.148E-03 0.4281817963 0.0203785936 64.7204
|
|
56 -154.1146694688 0.147E-03 0.4278082150 0.0203769129 66.7093
|
|
58 -154.1147007881 0.145E-03 0.4279428704 0.0203838163 69.0078
|
|
63 -154.1146829230 0.137E-03 0.4277911397 0.0203825483 70.0260
|
|
69 -154.1146528606 0.137E-03 0.4276172300 0.0203770395 71.9893
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 471504
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.2885373 0.7296887 3.375000
|
|
# Total weight 0.2885373 0.7621294 3.497569
|
|
|
|
.. >>>>> [ RES MEM : 4.013950 GB ] [ VIRT MEM : 9.889908 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 543.402618 s ] [ CPU TIME: 37878.621723 s ] <<<<< ..
|
|
|
|
* Number of generators 268370
|
|
|
|
.. >>>>> [ RES MEM : 4.013950 GB ] [ VIRT MEM : 9.889908 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 543.403521 s ] [ CPU TIME: 37878.687361 s ] <<<<< ..
|
|
|
|
* Number of selectors 268370
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 27
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5250531 0.5871131 2.915770
|
|
# Total weight 0.5250531 0.6132151 3.021662
|
|
* Correlation ratio 0.8615252520489866
|
|
|
|
Summary at N_det = 272223
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.10728761 -154.05276627 -154.02441051
|
|
# Excit. (au) 0.00000000 0.05452135 0.08287711
|
|
# Excit. (eV) 0.00000000 1.48360195 2.25520178
|
|
# PT2 -0.08313146 0.00009759 -0.08052713 0.00012847 -0.09026805 0.00012475
|
|
# rPT2 -0.08163552 0.00009583 -0.07914333 0.00012626 -0.08846504 0.00012226
|
|
#
|
|
# E+PT2 -154.19041908 0.00009759 -154.13329339 0.00012847 -154.11467855 0.00012475
|
|
# E+rPT2 -154.18892313 0.00009583 -154.13190959 0.00012626 -154.11287555 0.00012226
|
|
# Excit. (au) 0.00000000 0.00013801 0.05712568 0.00016133 0.07574052 0.00015839
|
|
# Excit. (eV) 0.00000000 0.00375539 1.55446964 0.00438997 2.06100543 0.00430990
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 272223
|
|
N_states = 3
|
|
N_sop = 32537
|
|
|
|
* State 1
|
|
< S^2 > = 1.178985201707520E-011
|
|
E = -154.107287613735
|
|
Variance = 0.404013631421383
|
|
PT norm = 0.135368668579128
|
|
PT2 = -8.313146397496227E-002
|
|
rPT2 = -8.163551949478971E-002
|
|
E+PT2 = -154.190419077710 +/- 9.758630764196690E-005
|
|
E+rPT2 = -154.188923133230 +/- 9.583024933050268E-005
|
|
|
|
* State 2
|
|
< S^2 > = -5.633116231885283E-012
|
|
E = -154.052766268701
|
|
Variance = 0.395593200839092
|
|
PT norm = 0.132229839348759
|
|
PT2 = -8.052712528355933E-002
|
|
rPT2 = -7.914332557185236E-002
|
|
E+PT2 = -154.133293393984 +/- 1.284667092407898E-004
|
|
E+rPT2 = -154.131909594273 +/- 1.262591028648592E-004
|
|
|
|
* State 3
|
|
< S^2 > = 1.377736770773525E-010
|
|
E = -154.024410508613
|
|
Variance = 0.427756099203231
|
|
PT norm = 0.142761911424034
|
|
PT2 = -9.026804552337001E-002
|
|
rPT2 = -8.846504272944042E-002
|
|
E+PT2 = -154.114678554136 +/- 1.247515516500278E-004
|
|
E+rPT2 = -154.112875551342 +/- 1.222597795631510E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.452134503454431E-002 1.48360194515259
|
|
Delta E = 8.287710512246349E-002 2.25520177997073
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.712568372594724E-002 1.55446963827266
|
|
Delta E = 7.574052357405575E-002 2.06100542879397
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.701353895747729E-002 1.55141802249658
|
|
Delta E = 7.604758188782057E-002 2.06936091436184
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.152617789739
|
|
Vee = 149.432010735095
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.163499833864
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.955264710435
|
|
Vee = 149.319655655816
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.133023178874
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.803040907974
|
|
Vee = 149.289699990463
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.039110801853
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1117 -154.20195565
|
|
-0.1148 -154.20921399
|
|
-0.1657 -154.20908721
|
|
-0.2693 -154.19887339
|
|
-0.3642 -154.19694730
|
|
-0.3315 -154.23746725
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0938 -154.23970000 -0.03774434 -1.02707623
|
|
-0.1454 -154.11686794 0.09234605 2.51286493
|
|
-0.2003 -154.13820659 0.07088063 1.92876082
|
|
-0.2531 -154.13952731 0.05934608 1.61488977
|
|
-0.3533 -154.13677484 0.06017246 1.63737679
|
|
-0.5022 -154.13192484 0.10554242 2.87195656
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1221 -154.07368242 0.12827324 3.49049391
|
|
-0.1531 -154.12681678 0.08239721 2.24214314
|
|
-0.2307 -154.10871156 0.10037565 2.73136161
|
|
-0.3298 -154.11438265 0.08449074 2.29911091
|
|
-0.4566 -154.11888010 0.07806721 2.12431771
|
|
-0.4518 -154.16517427 0.07229298 1.96719294
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 74086
|
|
* Number of unique alpha determinants 74086
|
|
|
|
.. >>>>> [ RES MEM : 4.202805 GB ] [ VIRT MEM : 10.059006 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 549.805483 s ] [ CPU TIME: 38326.800412 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 676333
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 1.115941207855940
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0707554308 0.014482 0.151E-01 -154.0159718382 0.015642 0.157E-01 -153.9459032279 0.039122 0.361E-01
|
|
2 -154.1109954936 0.000776 0.877E-03 -154.0552618197 0.000935 0.123E-02 -154.0348283522 0.002493 0.258E-02
|
|
3 -154.1127328632 0.000084 0.217E-03 -154.0570880021 0.000139 0.351E-03 -154.0390801262 0.000331 0.694E-03
|
|
4 -154.1129355010 0.000016 0.185E-04 -154.0573656699 0.000027 0.256E-04 -154.0396573067 0.000101 0.495E-04
|
|
5 -154.1129686724 0.000002 0.206E-05 -154.0574091084 0.000005 0.522E-05 -154.0397424493 0.000052 0.500E-05
|
|
6 -154.1129729563 0.000000 0.277E-06 -154.0574175428 0.000001 0.730E-06 -154.0397530482 0.000051 0.109E-05
|
|
7 -154.1129735682 0.000000 0.416E-07 -154.0574191289 0.000000 0.123E-06 -154.0397534638 0.000035 0.279E-05
|
|
8 -154.1129736658 0.000000 0.719E-08 -154.0574193621 0.000000 0.206E-07 -154.0397527430 0.000012 0.919E-06
|
|
9 -154.1129736828 0.000000 0.122E-08 -154.0574193990 0.000000 0.323E-08 -154.0397529003 0.000001 0.216E-06
|
|
10 -154.1129736860 0.000000 0.229E-09 -154.0574194061 0.000000 0.707E-09 -154.0397531244 0.000000 0.274E-07
|
|
11 -154.1129736866 0.000000 0.350E-10 -154.0574194074 0.000000 0.916E-10 -154.0397531707 0.000000 0.457E-08
|
|
12 -154.1129736867 -0.000000 0.452E-11 -154.0574194076 0.000000 0.180E-10 -154.0397531798 0.000000 0.742E-09
|
|
13 -154.1129736867 -0.000000 0.542E-12 -154.0574194077 0.000000 0.215E-11 -154.0397531815 0.000000 0.130E-09
|
|
14 -154.1129736867 -0.000000 0.770E-13 -154.0574194077 0.000000 0.302E-12 -154.0397531818 0.000000 0.218E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.996849 GB ] [ VIRT MEM : 10.857002 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 628.738861 s ] [ CPU TIME: 43648.349315 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.241081 GB ] [ VIRT MEM : 10.100155 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 628.836986 s ] [ CPU TIME: 43653.822031 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1129736866830
|
|
* S^2 of state 1 -0.7580228193014493E-11
|
|
* Energy of state 2 -154.0574194076708
|
|
* S^2 of state 2 0.2984321677162779E-10
|
|
* Energy of state 3 -154.0397531817872
|
|
* S^2 of state 3 0.4106092989740227E-10
|
|
* Saved determinants 676333
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5250531 0.5871131 2.915770
|
|
# Total weight 0.5250531 0.6146836 2.974319
|
|
|
|
.. >>>>> [ RES MEM : 4.118286 GB ] [ VIRT MEM : 9.974258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 641.830031 s ] [ CPU TIME: 43830.156554 s ] <<<<< ..
|
|
|
|
* Number of generators 659682
|
|
|
|
.. >>>>> [ RES MEM : 4.118286 GB ] [ VIRT MEM : 9.974258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 641.831840 s ] [ CPU TIME: 43830.287084 s ] <<<<< ..
|
|
|
|
* Number of selectors 659682
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
* PT2 Energy denominator -154.1129736866830
|
|
* PT2 Energy denominator -154.0574194076708
|
|
* PT2 Energy denominator -154.0397531817872
|
|
|
|
.. >>>>> [ RES MEM : 4.480511 GB ] [ VIRT MEM : 10.341507 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 642.494397 s ] [ CPU TIME: 43870.378262 s ] <<<<< ..
|
|
|
|
* Number of generators 583217
|
|
|
|
.. >>>>> [ RES MEM : 4.480511 GB ] [ VIRT MEM : 10.341507 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 642.496024 s ] [ CPU TIME: 43870.495933 s ] <<<<< ..
|
|
|
|
* Number of selectors 583217
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 59
|
|
* Number of tasks 640301
|
|
* Number of fragmented tasks 6082
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.572635827921331
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1897230968 0.112E-02 0.3778329786 0.0165894473 38.4833
|
|
4 -154.1908067763 0.140E-02 0.3846505659 0.0167666459 42.1311
|
|
6 -154.1906018054 0.878E-03 0.3840803264 0.0167116869 45.5421
|
|
7 -154.1907419364 0.745E-03 0.3853879567 0.0167124996 48.0860
|
|
8 -154.1907507282 0.630E-03 0.3864250166 0.0166717995 49.1031
|
|
9 -154.1909020258 0.563E-03 0.3873954656 0.0167019422 54.3194
|
|
12 -154.1911224677 0.517E-03 0.3885201298 0.0167489580 60.1661
|
|
14 -154.1907863799 0.529E-03 0.3866350306 0.0166857305 65.1380
|
|
15 -154.1905710419 0.538E-03 0.3854811896 0.0166411190 67.2223
|
|
19 -154.1908079565 0.476E-03 0.3866572649 0.0166934239 71.8725
|
|
21 -154.1909760100 0.425E-03 0.3871474930 0.0167394022 75.6661
|
|
25 -154.1911339703 0.346E-03 0.3883931050 0.0167560722 81.2331
|
|
27 -154.1910272758 0.330E-03 0.3878781646 0.0167329973 83.9815
|
|
28 -154.1910162077 0.319E-03 0.3877908285 0.0167310529 86.8242
|
|
30 -154.1911121648 0.310E-03 0.3883580586 0.0167484790 93.3868
|
|
34 -154.1910245323 0.285E-03 0.3879459237 0.0167274663 94.6623
|
|
35 -154.1910068536 0.277E-03 0.3877882300 0.0167264063 98.6111
|
|
41 -154.1911561575 0.234E-03 0.3883657409 0.0167670158 99.8921
|
|
42 -154.1911001309 0.235E-03 0.3880655267 0.0167566610 106.0759
|
|
43 -154.1910956154 0.236E-03 0.3880607209 0.0167549477 109.7127
|
|
50 -154.1910594129 0.215E-03 0.3877708627 0.0167506760 112.3991
|
|
53 -154.1909901394 0.208E-03 0.3873143341 0.0167402683 113.8010
|
|
54 -154.1909673603 0.203E-03 0.3872483445 0.0167333327 124.2771
|
|
67 -154.1910779831 0.173E-03 0.3876774546 0.0167620720 128.5161
|
|
69 -154.1910558891 0.173E-03 0.3875239215 0.0167587189 130.2113
|
|
81 -154.1911338899 0.136E-03 0.3880011833 0.0167709136 138.2721
|
|
82 -154.1911146946 0.136E-03 0.3878391474 0.0167690859 140.3386
|
|
87 -154.1911089235 0.122E-03 0.3878314686 0.0167667056 142.9691
|
|
97 -154.1910794001 0.112E-03 0.3876058701 0.0167631834 144.6211
|
|
100 -154.1910597858 0.110E-03 0.3875361825 0.0167577837 146.5091
|
|
103 -154.1910758693 0.107E-03 0.3876051476 0.0167613389 151.7891
|
|
113 -154.1911104372 0.919E-04 0.3877808390 0.0167682839 156.5361
|
|
123 -154.1910717870 0.855E-04 0.3875362013 0.0167625763 158.5586
|
|
126 -154.1910779029 0.839E-04 0.3875626317 0.0167639949 164.2214
|
|
128 -154.1910792724 0.827E-04 0.3875508074 0.0167648797 168.5591
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 4.292587 GB ] [ VIRT MEM : 10.301197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 814.254890 s ] [ CPU TIME: 56038.785330 s ] <<<<< ..
|
|
|
|
* Number of generators 583114
|
|
|
|
.. >>>>> [ RES MEM : 4.292587 GB ] [ VIRT MEM : 10.301197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 814.256463 s ] [ CPU TIME: 56038.897418 s ] <<<<< ..
|
|
|
|
* Number of selectors 583114
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 59
|
|
* Number of tasks 648392
|
|
* Number of fragmented tasks 7205
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.572628433927894
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1336409567 0.714E-03 0.3829500070 0.0161643735 45.4110
|
|
6 -154.1331515147 0.579E-03 0.3800288599 0.0160617193 49.0759
|
|
8 -154.1337205958 0.562E-03 0.3824545338 0.0161942819 52.4373
|
|
11 -154.1335475344 0.457E-03 0.3819945646 0.0161523647 58.4353
|
|
12 -154.1335641698 0.408E-03 0.3823102183 0.0161483698 59.7843
|
|
14 -154.1335568210 0.372E-03 0.3814946952 0.0161712674 61.9174
|
|
15 -154.1336125431 0.350E-03 0.3818164458 0.0161803656 64.1062
|
|
17 -154.1336106819 0.350E-03 0.3818456705 0.0161802515 65.4523
|
|
18 -154.1337118263 0.345E-03 0.3823468984 0.0161991840 69.4323
|
|
19 -154.1337769705 0.323E-03 0.3825930686 0.0162134128 71.4553
|
|
20 -154.1338197541 0.309E-03 0.3829446517 0.0162163746 75.5630
|
|
24 -154.1340176568 0.316E-03 0.3836905888 0.0162635394 80.3867
|
|
28 -154.1343572561 0.336E-03 0.3849976728 0.0163461092 84.9118
|
|
29 -154.1343399630 0.324E-03 0.3848774072 0.0163435395 92.6663
|
|
30 -154.1343003326 0.316E-03 0.3845144233 0.0163411639 97.9273
|
|
36 -154.1343159851 0.283E-03 0.3841713076 0.0163638500 99.9283
|
|
39 -154.1343236912 0.272E-03 0.3844696722 0.0163542965 102.1904
|
|
41 -154.1342845444 0.260E-03 0.3844836571 0.0163397971 106.5967
|
|
43 -154.1342162676 0.263E-03 0.3839950842 0.0163306735 108.2788
|
|
47 -154.1340995561 0.244E-03 0.3834931495 0.0163032172 114.4219
|
|
50 -154.1340826964 0.241E-03 0.3833794417 0.0163015659 116.3723
|
|
51 -154.1341117553 0.238E-03 0.3834554818 0.0163096030 119.6803
|
|
58 -154.1342308188 0.219E-03 0.3840820397 0.0163330654 131.6993
|
|
62 -154.1342988448 0.207E-03 0.3843809048 0.0163482110 133.0584
|
|
71 -154.1340817296 0.193E-03 0.3831043989 0.0163108562 135.1303
|
|
80 -154.1340998735 0.181E-03 0.3830530780 0.0163180281 140.5413
|
|
87 -154.1340694058 0.162E-03 0.3830113008 0.0163084005 145.0233
|
|
93 -154.1339909660 0.155E-03 0.3826109892 0.0162931852 146.6127
|
|
96 -154.1339757230 0.152E-03 0.3825261442 0.0162902692 149.1963
|
|
97 -154.1339606568 0.151E-03 0.3824054419 0.0162889382 151.4184
|
|
100 -154.1339341839 0.150E-03 0.3822868384 0.0162833619 152.6553
|
|
103 -154.1339053443 0.147E-03 0.3821531983 0.0162773807 155.2651
|
|
107 -154.1338600170 0.144E-03 0.3819031063 0.0162689694 158.4458
|
|
114 -154.1338298797 0.135E-03 0.3818235490 0.0162612900 163.0567
|
|
120 -154.1338561246 0.129E-03 0.3819774895 0.0162659418 172.0072
|
|
126 -154.1338794102 0.125E-03 0.3820783585 0.0162717344 173.8473
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 4.899254 GB ] [ VIRT MEM : 10.877728 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 991.072877 s ] [ CPU TIME: 68567.276917 s ] <<<<< ..
|
|
|
|
* Number of generators 640360
|
|
|
|
.. >>>>> [ RES MEM : 4.899254 GB ] [ VIRT MEM : 10.877728 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 991.074631 s ] [ CPU TIME: 68567.400879 s ] <<<<< ..
|
|
|
|
* Number of selectors 640360
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 65
|
|
* Number of tasks 702017
|
|
* Number of fragmented tasks 5836
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.576978151500225
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1156881868 0.523E-03 0.3781421111 0.0162399900 46.8025
|
|
4 -154.1153061319 0.502E-03 0.3765795324 0.0161456562 50.7165
|
|
5 -154.1154395021 0.410E-03 0.3766823393 0.0161880658 55.8285
|
|
6 -154.1157562278 0.469E-03 0.3780775775 0.0162564738 57.7160
|
|
7 -154.1154157608 0.492E-03 0.3767175020 0.0161731550 63.0895
|
|
9 -154.1151764794 0.429E-03 0.3752540631 0.0161245282 65.2465
|
|
12 -154.1150000998 0.357E-03 0.3744795128 0.0160818724 74.3732
|
|
14 -154.1151116668 0.332E-03 0.3749645844 0.0161101559 79.4628
|
|
17 -154.1151525602 0.278E-03 0.3748573219 0.0161262715 81.0965
|
|
18 -154.1150415917 0.285E-03 0.3742453654 0.0161070952 86.6515
|
|
20 -154.1149647548 0.315E-03 0.3740622570 0.0160807205 92.3861
|
|
24 -154.1151847789 0.288E-03 0.3754181667 0.0161167388 94.4255
|
|
26 -154.1150638814 0.249E-03 0.3750180533 0.0160896205 96.0575
|
|
27 -154.1152088006 0.281E-03 0.3758436733 0.0161152473 100.2117
|
|
28 -154.1152455129 0.273E-03 0.3759446235 0.0161253187 102.7075
|
|
30 -154.1153381639 0.260E-03 0.3764438331 0.0161431471 112.0025
|
|
32 -154.1153309425 0.247E-03 0.3763899781 0.0161429592 114.3635
|
|
34 -154.1153145097 0.226E-03 0.3763905817 0.0161360871 116.2273
|
|
36 -154.1153565568 0.234E-03 0.3765803461 0.0161452577 117.2435
|
|
41 -154.1155352379 0.228E-03 0.3777355398 0.0161693295 125.0715
|
|
43 -154.1154889129 0.218E-03 0.3775151110 0.0161598385 128.0271
|
|
48 -154.1155212074 0.212E-03 0.3777337058 0.0161647137 130.6183
|
|
49 -154.1155205790 0.210E-03 0.3776993152 0.0161653408 132.1125
|
|
50 -154.1155457015 0.208E-03 0.3777970395 0.0161708451 138.1175
|
|
53 -154.1155404900 0.202E-03 0.3777576333 0.0161718398 139.8117
|
|
54 -154.1155541436 0.198E-03 0.3777482700 0.0161767988 144.4065
|
|
61 -154.1156660835 0.196E-03 0.3783680630 0.0161968081 150.7279
|
|
67 -154.1157022145 0.184E-03 0.3787729855 0.0161948646 153.2655
|
|
69 -154.1156864072 0.178E-03 0.3786978384 0.0161913649 159.7125
|
|
78 -154.1157855497 0.181E-03 0.3790953272 0.0162132563 169.0186
|
|
89 -154.1157204777 0.163E-03 0.3788384954 0.0161969699 170.0875
|
|
93 -154.1156837928 0.162E-03 0.3785729982 0.0161915943 174.4305
|
|
96 -154.1156694754 0.160E-03 0.3784799004 0.0161890807 175.8206
|
|
105 -154.1157849191 0.152E-03 0.3788844819 0.0162186227 184.7665
|
|
106 -154.1157814840 0.150E-03 0.3788148102 0.0162194889 186.9572
|
|
123 -154.1156256464 0.136E-03 0.3778806134 0.0161925150 189.4599
|
|
126 -154.1156192970 0.134E-03 0.3778811376 0.0161904818 192.8015
|
|
131 -154.1155825977 0.126E-03 0.3776047506 0.0161855950 196.5656
|
|
137 -154.1155536872 0.121E-03 0.3775179742 0.0161778603 199.5006
|
|
139 -154.1155623951 0.120E-03 0.3775964254 0.0161786105 201.4034
|
|
143 -154.1155341211 0.116E-03 0.3774413309 0.0161733117 206.4955
|
|
157 -154.1155016243 0.107E-03 0.3773441613 0.0161645488 208.4948
|
|
160 -154.1155206670 0.106E-03 0.3774432694 0.0161682039 211.8053
|
|
165 -154.1154702895 0.106E-03 0.3770638212 0.0161617164 212.9335
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 1171443
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.5250531 0.5871131 2.915770
|
|
# Total weight 0.5250531 0.6146836 2.974319
|
|
|
|
.. >>>>> [ RES MEM : 4.418369 GB ] [ VIRT MEM : 10.278812 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1208.130796 s ] [ CPU TIME: 83935.391255 s ] <<<<< ..
|
|
|
|
* Number of generators 659682
|
|
|
|
.. >>>>> [ RES MEM : 4.418369 GB ] [ VIRT MEM : 10.278812 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1208.132633 s ] [ CPU TIME: 83935.523269 s ] <<<<< ..
|
|
|
|
* Number of selectors 659682
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.094941 0.4639623 1.842963
|
|
# Total weight 1.094941 0.4857496 1.879970
|
|
* Correlation ratio 0.8699013517960527
|
|
|
|
Summary at N_det = 676333
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.11297369 -154.05741941 -154.03975318
|
|
# Excit. (au) 0.00000000 0.05555428 0.07322050
|
|
# Excit. (eV) 0.00000000 1.51170952 1.99243220
|
|
# PT2 -0.07809694 0.00007835 -0.07645339 0.00011387 -0.07571437 0.00010474
|
|
# rPT2 -0.07680941 0.00007706 -0.07522934 0.00011204 -0.07451016 0.00010307
|
|
#
|
|
# E+PT2 -154.19107063 0.00007835 -154.13387280 0.00011387 -154.11546755 0.00010474
|
|
# E+rPT2 -154.18978309 0.00007706 -154.13264875 0.00011204 -154.11426334 0.00010307
|
|
# Excit. (au) 0.00000000 0.00011081 0.05719783 0.00013822 0.07560308 0.00013080
|
|
# Excit. (eV) 0.00000000 0.00301526 1.55643288 0.00376120 2.05726547 0.00355928
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 676333
|
|
N_states = 3
|
|
N_sop = 55323
|
|
|
|
* State 1
|
|
< S^2 > = -7.580228193014493E-012
|
|
E = -154.112973686683
|
|
Variance = 0.387515687791180
|
|
PT norm = 0.129470999758080
|
|
PT2 = -7.809694284310334E-002
|
|
rPT2 = -7.680940674530189E-002
|
|
E+PT2 = -154.191070629526 +/- 7.835353795777018E-005
|
|
E+rPT2 = -154.189783093428 +/- 7.706177153467525E-005
|
|
|
|
* State 2
|
|
< S^2 > = 2.984321677162779E-011
|
|
E = -154.057419407671
|
|
Variance = 0.382029116666898
|
|
PT norm = 0.127557417077855
|
|
PT2 = -7.645339021327877E-002
|
|
rPT2 = -7.522934152265634E-002
|
|
E+PT2 = -154.133872797884 +/- 1.138678440688089E-004
|
|
E+rPT2 = -154.132648749193 +/- 1.120447753331047E-004
|
|
|
|
* State 3
|
|
< S^2 > = 4.106092989740227E-011
|
|
E = -154.039753181787
|
|
Variance = 0.377031514682967
|
|
PT norm = 0.127128306073815
|
|
PT2 = -7.571436519398225E-002
|
|
rPT2 = -7.451016130862649E-002
|
|
E+PT2 = -154.115467546981 +/- 1.047361292236671E-004
|
|
E+rPT2 = -154.114263343096 +/- 1.030703468661828E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.555427901222743E-002 1.51170952132361
|
|
Delta E = 7.322050489582921E-002 1.99243220099724
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.719783164205200E-002 1.55643288383463
|
|
Delta E = 7.560308254495030E-002 2.05726546643619
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.713434423486774E-002 1.55470530281602
|
|
Delta E = 7.551975033248937E-002 2.05499788054992
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.146393651913
|
|
Vee = 149.415082033983
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.168518324202
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.956695828620
|
|
Vee = 149.308035227982
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.141421585922
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.766137835991
|
|
Vee = 149.225185239028
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.051379808131
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0816 -154.20346968
|
|
-0.1117 -154.20213468
|
|
-0.1148 -154.20820465
|
|
-0.1657 -154.20860433
|
|
-0.2693 -154.20017579
|
|
-0.3642 -154.19821871
|
|
-0.3315 -154.23387929
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0791 -154.14685579 0.05661389 1.54054310
|
|
-0.0938 -154.22335106 -0.02121638 -0.57732734
|
|
-0.1454 -154.12688949 0.08131515 2.21269893
|
|
-0.2003 -154.14170955 0.06689478 1.82030038
|
|
-0.2531 -154.14208944 0.05808635 1.58061080
|
|
-0.3533 -154.13920934 0.05900937 1.60572740
|
|
-0.5022 -154.13459398 0.09928531 2.70169192
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0885 -154.12167327 0.08179642 2.22579481
|
|
-0.1221 -154.08854199 0.11359269 3.09101563
|
|
-0.1531 -154.11949600 0.08870864 2.41388607
|
|
-0.2307 -154.10916536 0.09943896 2.70587309
|
|
-0.3298 -154.11347116 0.08670463 2.35935402
|
|
-0.4566 -154.11729462 0.08092409 2.20205741
|
|
-0.4518 -154.15516896 0.07871033 2.14181793
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 162757
|
|
* Number of unique alpha determinants 162757
|
|
|
|
.. >>>>> [ RES MEM : 4.402550 GB ] [ VIRT MEM : 10.328548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1230.313926 s ] [ CPU TIME: 85480.996583 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1756686
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 2.810656867921352
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0847220467 0.011700 0.124E-01 -154.0305612060 0.010974 0.118E-01 -153.6933447805 0.819659 0.235E+02
|
|
2 -154.1189528316 0.000717 0.638E-03 -154.0625483053 0.000721 0.799E-03 -153.9569871351 0.267097 0.112E+00
|
|
3 -154.1205158777 0.000095 0.109E-03 -154.0640249561 0.000114 0.259E-03 -154.0394729030 0.121329 0.161E-01
|
|
4 -154.1206785435 0.000017 0.184E-04 -154.0642460334 0.000027 0.237E-04 -154.0463315706 0.006790 0.156E-02
|
|
5 -154.1207051898 0.000003 0.324E-05 -154.0642861350 0.000004 0.345E-05 -154.0483463955 0.000384 0.152E-03
|
|
6 -154.1207098213 0.000001 0.384E-06 -154.0642923874 0.000001 0.624E-06 -154.0486700134 0.000046 0.224E-04
|
|
7 -154.1207106340 0.000000 0.654E-07 -154.0642936874 0.000000 0.154E-06 -154.0487167980 0.000008 0.358E-05
|
|
8 -154.1207107706 0.000000 0.115E-07 -154.0642940382 0.000000 0.366E-07 -154.0487250258 0.000001 0.670E-06
|
|
9 -154.1207107956 0.000000 0.213E-08 -154.0642941290 0.000000 0.779E-08 -154.0487265680 0.000000 0.132E-06
|
|
10 -154.1207108007 0.000000 0.498E-09 -154.0642941473 0.000000 0.139E-08 -154.0487268731 0.000000 0.327E-07
|
|
11 -154.1207108019 0.000000 0.102E-09 -154.0642941505 0.000000 0.236E-09 -154.0487269413 0.000000 0.726E-08
|
|
12 -154.1207108021 0.000000 0.171E-10 -154.0642941511 0.000000 0.430E-10 -154.0487269570 0.000000 0.132E-08
|
|
13 -154.1207108022 -0.000000 0.230E-11 -154.0642941512 0.000000 0.764E-11 -154.0487269602 0.000000 0.281E-09
|
|
14 -154.1207108022 -0.000000 0.322E-12 -154.0642941512 0.000000 0.168E-11 -154.0487269609 0.000000 0.554E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.479507 GB ] [ VIRT MEM : 12.403843 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1523.821994 s ] [ CPU TIME: 105073.212268 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.516441 GB ] [ VIRT MEM : 10.439476 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1524.045519 s ] [ CPU TIME: 105080.647080 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1207108021710
|
|
* S^2 of state 1 -0.2168857788470623E-10
|
|
* Energy of state 2 -154.0642941511775
|
|
* S^2 of state 2 0.3811787233559636E-10
|
|
* Energy of state 3 -154.0487269609459
|
|
* S^2 of state 3 0.1003145012703195E-09
|
|
* Saved determinants 1756686
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.094941 0.4639623 1.842963
|
|
# Total weight 1.094941 0.4859332 1.884406
|
|
|
|
.. >>>>> [ RES MEM : 4.210205 GB ] [ VIRT MEM : 10.134445 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1556.511491 s ] [ CPU TIME: 105461.502743 s ] <<<<< ..
|
|
|
|
* Number of generators 1711369
|
|
|
|
.. >>>>> [ RES MEM : 4.210205 GB ] [ VIRT MEM : 10.134445 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1556.515737 s ] [ CPU TIME: 105461.803960 s ] <<<<< ..
|
|
|
|
* Number of selectors 1711369
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 172
|
|
* PT2 Energy denominator -154.1207108021710
|
|
* PT2 Energy denominator -154.0642941511775
|
|
* PT2 Energy denominator -154.0487269609459
|
|
|
|
.. >>>>> [ RES MEM : 5.130444 GB ] [ VIRT MEM : 11.057953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1558.409653 s ] [ CPU TIME: 105549.896379 s ] <<<<< ..
|
|
|
|
* Number of generators 1491747
|
|
|
|
.. >>>>> [ RES MEM : 5.130444 GB ] [ VIRT MEM : 11.057953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1558.413309 s ] [ CPU TIME: 105550.156999 s ] <<<<< ..
|
|
|
|
* Number of selectors 1491747
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 150
|
|
* Number of tasks 1617605
|
|
* Number of fragmented tasks 6436
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.963507923074067
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1932526959 0.152E-02 0.3699023424 0.0150865077 112.3788
|
|
5 -154.1921271858 0.107E-02 0.3651143874 0.0148187306 114.7440
|
|
6 -154.1919257765 0.889E-03 0.3638600247 0.0147856961 127.5810
|
|
8 -154.1915680853 0.741E-03 0.3620919368 0.0147190109 137.5833
|
|
9 -154.1915699350 0.620E-03 0.3618856584 0.0147243227 147.3241
|
|
11 -154.1913734457 0.539E-03 0.3602131607 0.0147038735 150.5246
|
|
12 -154.1915418362 0.571E-03 0.3610813404 0.0147393823 155.7290
|
|
14 -154.1916096818 0.481E-03 0.3617967741 0.0147458519 163.1830
|
|
18 -154.1915183535 0.487E-03 0.3608554809 0.0147428879 177.4520
|
|
19 -154.1915418728 0.451E-03 0.3611203446 0.0147427718 180.6310
|
|
20 -154.1915190631 0.429E-03 0.3609203842 0.0147393088 200.1440
|
|
27 -154.1915522355 0.321E-03 0.3610580234 0.0147482280 206.1210
|
|
28 -154.1914573768 0.310E-03 0.3603045889 0.0147387840 214.0390
|
|
30 -154.1914640712 0.285E-03 0.3601861838 0.0147431260 217.5230
|
|
32 -154.1914517116 0.270E-03 0.3600542360 0.0147426136 226.8140
|
|
34 -154.1915418714 0.260E-03 0.3605160197 0.0147597021 237.7360
|
|
39 -154.1915366285 0.258E-03 0.3604956907 0.0147554650 243.3089
|
|
41 -154.1915468490 0.249E-03 0.3605720465 0.0147561910 256.6550
|
|
43 -154.1916259043 0.249E-03 0.3611011098 0.0147670181 260.5770
|
|
45 -154.1916131321 0.236E-03 0.3609771133 0.0147669352 263.7717
|
|
47 -154.1916319018 0.227E-03 0.3612225761 0.0147660563 277.2842
|
|
58 -154.1918455219 0.211E-03 0.3624469321 0.0148052331 285.6960
|
|
60 -154.1918060661 0.205E-03 0.3621693673 0.0147996973 287.5390
|
|
61 -154.1918392520 0.203E-03 0.3623764795 0.0148048297 294.3810
|
|
63 -154.1918295364 0.202E-03 0.3623023900 0.0148032777 304.4786
|
|
73 -154.1917004877 0.192E-03 0.3616673071 0.0147767398 311.3988
|
|
82 -154.1917228741 0.181E-03 0.3617067159 0.0147824918 324.4110
|
|
85 -154.1917500902 0.180E-03 0.3618304755 0.0147881754 330.4480
|
|
97 -154.1917838681 0.158E-03 0.3620685252 0.0147924237 338.7270
|
|
103 -154.1917760409 0.154E-03 0.3620509852 0.0147901087 341.8320
|
|
105 -154.1917564579 0.150E-03 0.3618561534 0.0147897230 343.5740
|
|
112 -154.1917539170 0.145E-03 0.3618626146 0.0147879182 345.2323
|
|
120 -154.1918288949 0.141E-03 0.3622787524 0.0148018772 350.3440
|
|
121 -154.1918284648 0.140E-03 0.3622677615 0.0148021417 356.1135
|
|
125 -154.1918378619 0.134E-03 0.3622967844 0.0148051567 358.9535
|
|
126 -154.1918503625 0.133E-03 0.3623750091 0.0148073594 381.7370
|
|
128 -154.1918290544 0.129E-03 0.3622312862 0.0148038149 383.0880
|
|
143 -154.1918242879 0.118E-03 0.3621698323 0.0148035346 386.2750
|
|
151 -154.1918204050 0.110E-03 0.3621545597 0.0148025723 395.2552
|
|
156 -154.1917829623 0.110E-03 0.3620008293 0.0147938745 407.3027
|
|
163 -154.1917850416 0.106E-03 0.3619594401 0.0147956283 415.5181
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 5.715538 GB ] [ VIRT MEM : 11.891323 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1981.411361 s ] [ CPU TIME: 135439.748235 s ] <<<<< ..
|
|
|
|
* Number of generators 1488050
|
|
|
|
.. >>>>> [ RES MEM : 5.715538 GB ] [ VIRT MEM : 11.891323 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1981.415011 s ] [ CPU TIME: 135440.007224 s ] <<<<< ..
|
|
|
|
* Number of selectors 1488050
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 149
|
|
* Number of tasks 1630983
|
|
* Number of fragmented tasks 7626
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.963202489539981
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1341167965 0.876E-03 0.3556876207 0.0145219328 109.2264
|
|
5 -154.1339446692 0.578E-03 0.3548644793 0.0144786644 116.6583
|
|
6 -154.1338203783 0.490E-03 0.3542574449 0.0144477568 131.6873
|
|
7 -154.1339424125 0.429E-03 0.3559261209 0.0144405232 133.2473
|
|
8 -154.1338585324 0.402E-03 0.3561838507 0.0143998212 144.5902
|
|
9 -154.1341893528 0.492E-03 0.3574106487 0.0144809838 152.5293
|
|
11 -154.1345952222 0.463E-03 0.3599372548 0.0145453736 154.0363
|
|
12 -154.1342508520 0.536E-03 0.3578791830 0.0144848181 158.0514
|
|
14 -154.1340147484 0.473E-03 0.3563837704 0.0144469625 163.0983
|
|
15 -154.1338600280 0.467E-03 0.3553924608 0.0144213240 174.8843
|
|
18 -154.1344007955 0.526E-03 0.3579146539 0.0145400898 186.2694
|
|
19 -154.1346110569 0.541E-03 0.3592881487 0.0145716081 190.4133
|
|
20 -154.1345969421 0.513E-03 0.3594715456 0.0145601795 195.5153
|
|
23 -154.1348240378 0.478E-03 0.3609263314 0.0145968727 198.5903
|
|
24 -154.1348567187 0.456E-03 0.3611002067 0.0146038099 202.4173
|
|
27 -154.1347482260 0.414E-03 0.3606935459 0.0145753145 226.8151
|
|
28 -154.1345681183 0.438E-03 0.3596601108 0.0145426703 234.0744
|
|
30 -154.1347401960 0.463E-03 0.3603324390 0.0145832510 248.1161
|
|
34 -154.1346404707 0.408E-03 0.3595605953 0.0145725319 269.3403
|
|
43 -154.1345006540 0.343E-03 0.3587606037 0.0145462406 270.5243
|
|
47 -154.1345021098 0.317E-03 0.3587187386 0.0145478469 295.0463
|
|
61 -154.1343167000 0.264E-03 0.3577532282 0.0145119569 299.6213
|
|
65 -154.1342549750 0.257E-03 0.3574010751 0.0145009196 315.1847
|
|
69 -154.1342154037 0.244E-03 0.3572199114 0.0144916539 322.4713
|
|
73 -154.1342237492 0.236E-03 0.3571656077 0.0144960855 328.5413
|
|
81 -154.1342696219 0.217E-03 0.3574867284 0.0145034865 333.4903
|
|
85 -154.1342261973 0.216E-03 0.3574063698 0.0144903941 336.6524
|
|
91 -154.1342201627 0.201E-03 0.3575385118 0.0144835292 340.8884
|
|
95 -154.1342765100 0.200E-03 0.3577795911 0.0144963055 345.9584
|
|
98 -154.1343059096 0.200E-03 0.3579650775 0.0145015513 358.6649
|
|
114 -154.1344016889 0.173E-03 0.3586297117 0.0145156900 367.6543
|
|
115 -154.1343926924 0.174E-03 0.3585363500 0.0145150661 389.6156
|
|
128 -154.1343346987 0.160E-03 0.3582668465 0.0145024160 399.4153
|
|
139 -154.1343227786 0.149E-03 0.3582128013 0.0144997228 400.5693
|
|
147 -154.1342653278 0.143E-03 0.3578168816 0.0144908834 412.9367
|
|
154 -154.1342470590 0.139E-03 0.3577772737 0.0144856025 420.5343
|
|
155 -154.1342501172 0.139E-03 0.3577942339 0.0144860431 425.7646
|
|
162 -154.1342602253 0.137E-03 0.3577968630 0.0144895004 436.7825
|
|
171 -154.1343214544 0.131E-03 0.3581271948 0.0145012052 438.4772
|
|
172 -154.1343213365 0.130E-03 0.3581359788 0.0145009030 450.0364
|
|
182 -154.1343074946 0.129E-03 0.3580296185 0.0144992867 459.9240
|
|
201 -154.1343072145 0.121E-03 0.3579621044 0.0145005857 479.7847
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 6.206017 GB ] [ VIRT MEM : 12.397987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2468.958882 s ] [ CPU TIME: 169880.617495 s ] <<<<< ..
|
|
|
|
* Number of generators 1666320
|
|
|
|
.. >>>>> [ RES MEM : 6.206017 GB ] [ VIRT MEM : 12.397987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2468.962923 s ] [ CPU TIME: 169880.904174 s ] <<<<< ..
|
|
|
|
* Number of selectors 1666320
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 167
|
|
* Number of tasks 1790909
|
|
* Number of fragmented tasks 6169
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.976720550656319
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1161015315 0.194E-02 0.3460201244 0.0138980461 151.6015
|
|
4 -154.1154331215 0.149E-02 0.3416230553 0.0137908381 155.7852
|
|
5 -154.1155677663 0.108E-02 0.3427235228 0.0137977534 173.9523
|
|
6 -154.1150220027 0.106E-02 0.3399313072 0.0136868420 182.8270
|
|
7 -154.1150886551 0.875E-03 0.3400048260 0.0137123657 199.8138
|
|
8 -154.1155334369 0.881E-03 0.3425853008 0.0137905707 212.0974
|
|
9 -154.1153609358 0.792E-03 0.3417387414 0.0137545219 218.0321
|
|
12 -154.1153675284 0.580E-03 0.3418767449 0.0137523885 229.9632
|
|
15 -154.1151583868 0.487E-03 0.3406642752 0.0137118263 231.8022
|
|
18 -154.1153083695 0.410E-03 0.3417564254 0.0137316125 240.5202
|
|
19 -154.1153181127 0.392E-03 0.3420025614 0.0137283752 260.6043
|
|
20 -154.1153364032 0.372E-03 0.3421130161 0.0137309708 267.8571
|
|
24 -154.1154167160 0.336E-03 0.3425854133 0.0137469352 273.0351
|
|
27 -154.1156662958 0.367E-03 0.3437313574 0.0138009187 296.6382
|
|
29 -154.1157661008 0.382E-03 0.3443200419 0.0138180397 309.1092
|
|
32 -154.1157509655 0.349E-03 0.3442812760 0.0138145991 324.1823
|
|
34 -154.1158159397 0.328E-03 0.3448254745 0.0138205639 326.1889
|
|
36 -154.1158480423 0.310E-03 0.3449243578 0.0138283591 334.3550
|
|
39 -154.1159119002 0.290E-03 0.3451753790 0.0138434465 345.6872
|
|
41 -154.1159917594 0.284E-03 0.3454937757 0.0138628631 348.3702
|
|
45 -154.1160229970 0.256E-03 0.3456411560 0.0138695186 358.4796
|
|
51 -154.1159049922 0.232E-03 0.3450010448 0.0138466526 407.7501
|
|
78 -154.1160094490 0.209E-03 0.3454762696 0.0138692782 416.0993
|
|
86 -154.1160885261 0.199E-03 0.3457836677 0.0138879640 419.9112
|
|
89 -154.1161097413 0.193E-03 0.3458222210 0.0138944540 432.9992
|
|
100 -154.1160352617 0.175E-03 0.3454561033 0.0138780967 434.3580
|
|
103 -154.1160647247 0.179E-03 0.3455297005 0.0138864515 441.9374
|
|
107 -154.1160429364 0.173E-03 0.3454066354 0.0138825541 460.9403
|
|
114 -154.1160486017 0.162E-03 0.3455135016 0.0138812741 466.0652
|
|
120 -154.1160388154 0.157E-03 0.3454311821 0.0138802250 482.5042
|
|
128 -154.1160266829 0.146E-03 0.3453273133 0.0138792380 505.1812
|
|
146 -154.1158646612 0.135E-03 0.3444688527 0.0138479371 516.7327
|
|
149 -154.1158678683 0.133E-03 0.3444761121 0.0138487675 518.1272
|
|
150 -154.1158545330 0.132E-03 0.3444176343 0.0138457314 524.4065
|
|
165 -154.1159123894 0.131E-03 0.3447451401 0.0138560878 544.6702
|
|
181 -154.1159006312 0.128E-03 0.3447418349 0.0138520640 564.3921
|
|
195 -154.1159198858 0.120E-03 0.3448836142 0.0138546717 572.1847
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 3042669
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.094941 0.4639623 1.842963
|
|
# Total weight 1.094941 0.4859332 1.884406
|
|
|
|
.. >>>>> [ RES MEM : 5.461166 GB ] [ VIRT MEM : 11.404873 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3051.623286 s ] [ CPU TIME: 210907.561997 s ] <<<<< ..
|
|
|
|
* Number of generators 1711369
|
|
|
|
.. >>>>> [ RES MEM : 5.461166 GB ] [ VIRT MEM : 11.404873 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3051.627418 s ] [ CPU TIME: 210907.851005 s ] <<<<< ..
|
|
|
|
* Number of selectors 1711369
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 172
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.095167 0.8442857 1.081509
|
|
# Total weight 1.095167 0.8842670 1.105829
|
|
* Correlation ratio 0.8815894630000028
|
|
|
|
Summary at N_det = 1756686
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.12071080 -154.06429415 -154.04872696
|
|
# Excit. (au) 0.00000000 0.05641665 0.07198384
|
|
# Excit. (eV) 0.00000000 1.53517587 1.95878086
|
|
# PT2 -0.07105695 0.00010411 -0.07005650 0.00010619 -0.06718184 0.00011140
|
|
# rPT2 -0.07002118 0.00010260 -0.06905456 0.00010467 -0.06626393 0.00010987
|
|
#
|
|
# E+PT2 -154.19176775 0.00010411 -154.13435065 0.00010619 -154.11590881 0.00011140
|
|
# E+rPT2 -154.19073198 0.00010260 -154.13334871 0.00010467 -154.11499089 0.00010987
|
|
# Excit. (au) 0.00000000 0.00014724 0.05741710 0.00014871 0.07585894 0.00015248
|
|
# Excit. (eV) 0.00000000 0.00400663 1.56239943 0.00404666 2.06422781 0.00414910
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 1756686
|
|
N_states = 3
|
|
N_sop = 103001
|
|
|
|
* State 1
|
|
< S^2 > = -2.168857788470623E-011
|
|
E = -154.120710802171
|
|
Variance = 0.361869837849401
|
|
PT norm = 0.121623207770509
|
|
PT2 = -7.105694687360462E-002
|
|
rPT2 = -7.002117925888528E-002
|
|
E+PT2 = -154.191767749045 +/- 1.041149162911894E-004
|
|
E+rPT2 = -154.190731981430 +/- 1.025972763805492E-004
|
|
|
|
* State 2
|
|
< S^2 > = 3.811787233559636E-011
|
|
E = -154.064294151178
|
|
Variance = 0.358175827649349
|
|
PT norm = 0.120454763332044
|
|
PT2 = -7.005649986283080E-002
|
|
rPT2 = -6.905456303796821E-002
|
|
E+PT2 = -154.134350651040 +/- 1.061854825036230E-004
|
|
E+rPT2 = -154.133348714215 +/- 1.046668347636633E-004
|
|
|
|
* State 3
|
|
< S^2 > = 1.003145012703195E-010
|
|
E = -154.048726960946
|
|
Variance = 0.344834068667980
|
|
PT norm = 0.117696245665306
|
|
PT2 = -6.718184440041265E-002
|
|
rPT2 = -6.626392952926878E-002
|
|
E+PT2 = -154.115908805346 +/- 1.113963279646492E-004
|
|
E+rPT2 = -154.114990890475 +/- 1.098743044634762E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.641665099352622E-002 1.53517586735908
|
|
Delta E = 7.198384122511925E-002 1.95878085534166
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.741709800430003E-002 1.56239942778786
|
|
Delta E = 7.585894369831121E-002 2.06422780576540
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.738326721441922E-002 1.56147884474573
|
|
Delta E = 7.574109095472181E-002 2.06102086801432
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.164888003428
|
|
Vee = 149.408771380720
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.185586213492
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.957746892223
|
|
Vee = 149.290385825596
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.153247308405
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.746093406157
|
|
Vee = 149.187188303734
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.060358534432
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0768 -154.20051985
|
|
-0.0816 -154.20159413
|
|
-0.1117 -154.20197144
|
|
-0.1148 -154.20703765
|
|
-0.1657 -154.20790291
|
|
-0.2693 -154.20085184
|
|
-0.3642 -154.19897430
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0752 -154.14117665 0.05934320 1.61481123
|
|
-0.0791 -154.14306319 0.05853094 1.59270872
|
|
-0.0938 -154.20092438 0.00104707 0.02849218
|
|
-0.1454 -154.13197528 0.07506237 2.04255192
|
|
-0.2003 -154.14326926 0.06463365 1.75877189
|
|
-0.2531 -154.14328707 0.05756478 1.56641793
|
|
-0.3533 -154.14053556 0.05843874 1.59019987
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0745 -154.12083722 0.07968263 2.16827570
|
|
-0.0885 -154.12135753 0.08023660 2.18334993
|
|
-0.1221 -154.09590552 0.10606593 2.88620202
|
|
-0.1531 -154.11776530 0.08927234 2.42922512
|
|
-0.2307 -154.11001282 0.09789009 2.66372615
|
|
-0.3298 -154.11336924 0.08748261 2.38052395
|
|
-0.4566 -154.11661962 0.08235468 2.24098594
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 357763
|
|
* Number of unique alpha determinants 357763
|
|
|
|
.. >>>>> [ RES MEM : 5.315044 GB ] [ VIRT MEM : 11.722504 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3156.367022 s ] [ CPU TIME: 218135.205921 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 4675544
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 7.257734104990959
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1045231312 0.006927 0.930E-02 -154.0477254254 0.008179 0.914E-02 -154.0086881489 0.021026 0.183E-01
|
|
2 -154.1290830807 0.000540 0.948E-03 -154.0704787718 0.000793 0.645E-03 -154.0521693593 0.001513 0.127E-02
|
|
3 -154.1305677060 0.000117 0.175E-03 -154.0718548275 0.000212 0.125E-03 -154.0547368312 0.000230 0.345E-03
|
|
4 -154.1308455064 0.000018 0.253E-04 -154.0720536280 0.000057 0.249E-04 -154.0550732502 0.000064 0.491E-04
|
|
5 -154.1309015316 0.000003 0.428E-05 -154.0720912691 0.000014 0.845E-05 -154.0551385267 0.000019 0.557E-05
|
|
6 -154.1309108936 0.000001 0.838E-06 -154.0721003587 0.000004 0.119E-05 -154.0551496449 0.000011 0.110E-05
|
|
7 -154.1309128649 0.000000 0.190E-06 -154.0721028192 0.000001 0.294E-06 -154.0551519480 0.000009 0.443E-06
|
|
8 -154.1309132946 0.000000 0.383E-07 -154.0721034255 0.000000 0.709E-07 -154.0551524127 0.000006 0.529E-06
|
|
9 -154.1309133847 0.000000 0.737E-08 -154.0721035786 0.000000 0.173E-07 -154.0551525012 0.000003 0.236E-06
|
|
10 -154.1309134023 0.000000 0.140E-08 -154.0721036166 0.000000 0.368E-08 -154.0551525314 0.000001 0.702E-07
|
|
11 -154.1309134055 0.000000 0.303E-09 -154.0721036246 0.000000 0.716E-09 -154.0551525582 0.000000 0.151E-07
|
|
12 -154.1309134062 0.000000 0.841E-10 -154.0721036263 0.000000 0.144E-09 -154.0551525715 0.000000 0.271E-08
|
|
13 -154.1309134063 0.000000 0.233E-10 -154.0721036266 0.000000 0.344E-10 -154.0551525760 0.000000 0.525E-09
|
|
14 -154.1309134064 -0.000000 0.500E-11 -154.0721036267 -0.000000 0.802E-11 -154.0551525771 0.000000 0.100E-09
|
|
1 -154.1309134064 0.000000 0.500E-11 -154.0721036267 0.000000 0.802E-11 -154.0551525771 0.000000 0.100E-09
|
|
2 -154.1309134064 0.000000 0.147E-11 -154.0721036267 0.000000 0.267E-11 -154.0551525773 0.000000 0.322E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.052113 GB ] [ VIRT MEM : 17.459366 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4804.771568 s ] [ CPU TIME: 329682.706181 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.687405 GB ] [ VIRT MEM : 12.093628 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4805.345557 s ] [ CPU TIME: 329689.829692 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1309134064019
|
|
* S^2 of state 1 0.1090086380455453E-10
|
|
* Energy of state 2 -154.0721036267238
|
|
* S^2 of state 2 0.6325144445452735E-11
|
|
* Energy of state 3 -154.0551525773308
|
|
* S^2 of state 3 0.2189447098785379E-09
|
|
* Saved determinants 4675544
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.095167 0.8442857 1.081509
|
|
# Total weight 1.095167 0.8817485 1.086808
|
|
|
|
.. >>>>> [ RES MEM : 5.589409 GB ] [ VIRT MEM : 11.514816 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4887.790491 s ] [ CPU TIME: 330516.034653 s ] <<<<< ..
|
|
|
|
* Number of generators 4569391
|
|
|
|
.. >>>>> [ RES MEM : 5.589409 GB ] [ VIRT MEM : 11.514816 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4887.800744 s ] [ CPU TIME: 330516.761466 s ] <<<<< ..
|
|
|
|
* Number of selectors 4569391
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1309134064019
|
|
* PT2 Energy denominator -154.0721036267238
|
|
* PT2 Energy denominator -154.0551525773308
|
|
|
|
.. >>>>> [ RES MEM : 8.094997 GB ] [ VIRT MEM : 14.013855 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4893.209422 s ] [ CPU TIME: 330724.533152 s ] <<<<< ..
|
|
|
|
* Number of generators 4072647
|
|
|
|
.. >>>>> [ RES MEM : 8.094997 GB ] [ VIRT MEM : 14.013855 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4893.218147 s ] [ CPU TIME: 330724.541803 s ] <<<<< ..
|
|
|
|
* Number of selectors 4072647
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 4344351
|
|
* Number of fragmented tasks 6943
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 11.28816741589457
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1947258907 0.183E-02 0.3359329102 0.0127476223 372.2824
|
|
5 -154.1939783592 0.105E-02 0.3330330034 0.0125533560 410.6783
|
|
6 -154.1940082311 0.852E-03 0.3338067021 0.0125424284 477.5373
|
|
8 -154.1936066544 0.752E-03 0.3305296687 0.0125026292 522.4973
|
|
9 -154.1938070731 0.702E-03 0.3315933592 0.0125451403 536.5284
|
|
11 -154.1935543043 0.633E-03 0.3304891319 0.0124905348 564.1343
|
|
13 -154.1934782640 0.569E-03 0.3301414924 0.0124787469 588.0573
|
|
15 -154.1933629895 0.525E-03 0.3295701918 0.0124546131 604.4583
|
|
19 -154.1934969804 0.467E-03 0.3302813831 0.0124819803 686.7403
|
|
22 -154.1932452812 0.433E-03 0.3291531671 0.0124294813 712.1952
|
|
27 -154.1932878715 0.413E-03 0.3293445623 0.0124373292 738.5149
|
|
28 -154.1932729741 0.398E-03 0.3292887213 0.0124334558 773.4343
|
|
30 -154.1933330227 0.374E-03 0.3298618798 0.0124375225 799.5173
|
|
32 -154.1932184092 0.351E-03 0.3292740096 0.0124141988 870.3064
|
|
33 -154.1932052535 0.336E-03 0.3293724901 0.0124064076 871.4697
|
|
36 -154.1930513256 0.320E-03 0.3285713620 0.0123753381 923.2481
|
|
43 -154.1930488048 0.270E-03 0.3287711776 0.0123686251 964.2853
|
|
51 -154.1929467618 0.240E-03 0.3281127303 0.0123521506 967.7105
|
|
52 -154.1929313371 0.236E-03 0.3279945511 0.0123504971 1021.7505
|
|
58 -154.1929493669 0.218E-03 0.3280755313 0.0123550585 1029.5139
|
|
63 -154.1929473047 0.202E-03 0.3282035372 0.0123497673 1074.1782
|
|
82 -154.1928740643 0.177E-03 0.3280908268 0.0123264807 1084.9186
|
|
89 -154.1927770728 0.179E-03 0.3275006346 0.0123102049 1092.0862
|
|
92 -154.1928058098 0.175E-03 0.3276473969 0.0123155022 1098.7528
|
|
93 -154.1928507176 0.174E-03 0.3278695044 0.0123247172 1108.2729
|
|
100 -154.1928314410 0.165E-03 0.3277475247 0.0123215436 1118.2098
|
|
103 -154.1928114146 0.162E-03 0.3276060299 0.0123187336 1126.9946
|
|
105 -154.1928070177 0.159E-03 0.3275183272 0.0123201778 1141.1462
|
|
112 -154.1928553284 0.161E-03 0.3277471570 0.0123315919 1155.3822
|
|
114 -154.1928265275 0.161E-03 0.3275701397 0.0123267108 1166.3867
|
|
115 -154.1928191824 0.160E-03 0.3275416863 0.0123247656 1168.8051
|
|
116 -154.1928075235 0.159E-03 0.3274872087 0.0123222944 1194.5617
|
|
125 -154.1929341372 0.155E-03 0.3281281902 0.0123477831 1196.8557
|
|
127 -154.1929167160 0.152E-03 0.3280335564 0.0123446766 1200.7426
|
|
128 -154.1929012190 0.151E-03 0.3279826686 0.0123407712 1225.8664
|
|
131 -154.1929329618 0.149E-03 0.3281595190 0.0123472786 1232.5098
|
|
137 -154.1929348631 0.143E-03 0.3281967384 0.0123471272 1238.5465
|
|
139 -154.1929297800 0.141E-03 0.3282048551 0.0123452202 1273.4303
|
|
148 -154.1929081260 0.133E-03 0.3281602016 0.0123385320 1277.2635
|
|
149 -154.1929145960 0.133E-03 0.3281961059 0.0123396932 1291.4242
|
|
156 -154.1929254992 0.130E-03 0.3282268226 0.0123429406 1293.2482
|
|
157 -154.1929313050 0.129E-03 0.3282603368 0.0123438418 1304.4959
|
|
158 -154.1929448679 0.129E-03 0.3283206550 0.0123467961 1318.5244
|
|
160 -154.1929342221 0.125E-03 0.3282356708 0.0123454421 1323.3369
|
|
168 -154.1928881753 0.117E-03 0.3278984654 0.0123391435 1332.3205
|
|
169 -154.1928833114 0.116E-03 0.3279005779 0.0123373934 1346.7308
|
|
174 -154.1928577630 0.116E-03 0.3277838929 0.0123318572 1359.1904
|
|
186 -154.1928788405 0.110E-03 0.3278883844 0.0123359066 1364.4507
|
|
188 -154.1929115457 0.110E-03 0.3281032254 0.0123409302 1370.9899
|
|
190 -154.1929402947 0.112E-03 0.3282453973 0.0123468884 1375.5725
|
|
191 -154.1929276796 0.112E-03 0.3281871075 0.0123441703 1384.6249
|
|
195 -154.1929148600 0.113E-03 0.3281162436 0.0123418135 1386.0427
|
|
197 -154.1929068401 0.112E-03 0.3280791481 0.0123401732 1400.3772
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 9.069637 GB ] [ VIRT MEM : 16.352047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6313.474114 s ] [ CPU TIME: 430333.406577 s ] <<<<< ..
|
|
|
|
* Number of generators 4054407
|
|
|
|
.. >>>>> [ RES MEM : 9.069637 GB ] [ VIRT MEM : 16.352047 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6313.483080 s ] [ CPU TIME: 430333.415466 s ] <<<<< ..
|
|
|
|
* Number of selectors 4054407
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 4357010
|
|
* Number of fragmented tasks 8031
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 11.28685803297907
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1344716177 0.168E-02 0.3266491757 0.0125455736 324.5434
|
|
4 -154.1344031320 0.106E-02 0.3257869828 0.0125407429 372.5476
|
|
5 -154.1341874099 0.874E-03 0.3243513141 0.0125078375 378.3364
|
|
6 -154.1346158953 0.878E-03 0.3272567819 0.0125649558 421.8467
|
|
7 -154.1349451316 0.812E-03 0.3292079849 0.0126258983 503.0769
|
|
8 -154.1344522227 0.848E-03 0.3265028163 0.0125364370 539.8915
|
|
10 -154.1340622428 0.724E-03 0.3254304565 0.0124293541 544.9292
|
|
11 -154.1344285704 0.773E-03 0.3271252335 0.0125134133 565.9195
|
|
12 -154.1348166331 0.805E-03 0.3293183801 0.0125846524 576.4655
|
|
14 -154.1349066420 0.674E-03 0.3299819730 0.0125989187 589.5534
|
|
15 -154.1348975251 0.627E-03 0.3301895763 0.0125863858 646.0374
|
|
18 -154.1345669954 0.565E-03 0.3286754089 0.0125160254 655.1598
|
|
19 -154.1344405908 0.549E-03 0.3282001705 0.0124843724 675.5294
|
|
20 -154.1344237363 0.521E-03 0.3279429504 0.0124879440 712.9777
|
|
22 -154.1343716241 0.467E-03 0.3278435278 0.0124715335 732.6416
|
|
27 -154.1343656131 0.393E-03 0.3281687941 0.0124578325 793.6534
|
|
28 -154.1343885770 0.379E-03 0.3282604766 0.0124630477 846.3508
|
|
29 -154.1343862702 0.366E-03 0.3283110868 0.0124599105 849.5542
|
|
30 -154.1344909042 0.369E-03 0.3288295039 0.0124813686 889.9408
|
|
34 -154.1344922334 0.332E-03 0.3287010324 0.0124858245 910.2619
|
|
36 -154.1345886737 0.315E-03 0.3291755762 0.0125059570 925.7056
|
|
40 -154.1345629215 0.292E-03 0.3289802627 0.0125032863 946.4401
|
|
42 -154.1344876211 0.293E-03 0.3285737561 0.0124888901 994.2824
|
|
47 -154.1345533306 0.268E-03 0.3288426260 0.0125040051 996.3325
|
|
49 -154.1345064726 0.267E-03 0.3286339510 0.0124932341 1014.2504
|
|
50 -154.1345298854 0.265E-03 0.3287032179 0.0124996817 1035.8253
|
|
55 -154.1346577122 0.254E-03 0.3292690464 0.0125283402 1067.6094
|
|
60 -154.1346789871 0.241E-03 0.3292866237 0.0125346165 1089.0727
|
|
63 -154.1347436695 0.236E-03 0.3297119346 0.0125447122 1104.5994
|
|
68 -154.1347816989 0.232E-03 0.3299120604 0.0125522787 1107.3145
|
|
69 -154.1347838669 0.227E-03 0.3299211397 0.0125522705 1191.6965
|
|
97 -154.1348361099 0.184E-03 0.3302500580 0.0125591946 1202.7674
|
|
98 -154.1348201361 0.183E-03 0.3301802779 0.0125554291 1204.9164
|
|
105 -154.1347834337 0.168E-03 0.3299792674 0.0125487827 1219.2448
|
|
107 -154.1347922701 0.165E-03 0.3299990074 0.0125517840 1222.9175
|
|
110 -154.1347184986 0.166E-03 0.3296631020 0.0125350271 1247.9970
|
|
120 -154.1346717290 0.154E-03 0.3292937909 0.0125297789 1291.9590
|
|
126 -154.1346732618 0.150E-03 0.3293400342 0.0125287632 1299.0454
|
|
128 -154.1347070521 0.150E-03 0.3295563786 0.0125348160 1312.7229
|
|
132 -154.1346995615 0.148E-03 0.3295524560 0.0125327574 1315.2921
|
|
137 -154.1347059690 0.143E-03 0.3296049294 0.0125333772 1319.6469
|
|
138 -154.1347067440 0.142E-03 0.3295979441 0.0125339840 1320.7339
|
|
141 -154.1347187003 0.141E-03 0.3296672325 0.0125358163 1335.8685
|
|
143 -154.1346978850 0.140E-03 0.3295532554 0.0125318128 1346.5464
|
|
148 -154.1347610467 0.136E-03 0.3299644379 0.0125420059 1349.6014
|
|
151 -154.1347491373 0.135E-03 0.3298410242 0.0125415927 1360.4906
|
|
154 -154.1347156837 0.133E-03 0.3296435978 0.0125358465 1367.5174
|
|
156 -154.1347286759 0.133E-03 0.3296948833 0.0125388951 1368.7654
|
|
157 -154.1347418947 0.133E-03 0.3297516684 0.0125417538 1390.4624
|
|
158 -154.1347366953 0.132E-03 0.3297249713 0.0125407670 1404.9394
|
|
162 -154.1347666104 0.140E-03 0.3297998269 0.0125489604 1411.0234
|
|
163 -154.1347570719 0.139E-03 0.3297762305 0.0125463065 1421.3574
|
|
168 -154.1347747418 0.136E-03 0.3298836857 0.0125491497 1423.6546
|
|
171 -154.1348107090 0.135E-03 0.3301213692 0.0125545934 1431.3157
|
|
172 -154.1347933765 0.135E-03 0.3300172070 0.0125516188 1456.1344
|
|
177 -154.1347841206 0.133E-03 0.3299749681 0.0125496728 1465.6082
|
|
184 -154.1348243919 0.129E-03 0.3302023726 0.0125574402 1476.2203
|
|
193 -154.1348462495 0.125E-03 0.3303048973 0.0125620531 1477.6119
|
|
194 -154.1348502610 0.124E-03 0.3303227658 0.0125630397 1491.9232
|
|
197 -154.1348559601 0.122E-03 0.3303870790 0.0125632745 1502.7523
|
|
210 -154.1348243542 0.115E-03 0.3302182576 0.0125569519 1508.8218
|
|
213 -154.1348756634 0.118E-03 0.3304902304 0.0125670004 1510.9428
|
|
214 -154.1348751838 0.118E-03 0.3304894983 0.0125668226 1520.5119
|
|
217 -154.1348574134 0.116E-03 0.3303700158 0.0125642532 1530.8099
|
|
220 -154.1348707442 0.115E-03 0.3304360332 0.0125671057 1535.4039
|
|
221 -154.1348714692 0.114E-03 0.3304525954 0.0125669126 1544.6804
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 9.437119 GB ] [ VIRT MEM : 16.492546 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7878.123697 s ] [ CPU TIME: 540179.898764 s ] <<<<< ..
|
|
|
|
* Number of generators 4340548
|
|
|
|
.. >>>>> [ RES MEM : 9.437119 GB ] [ VIRT MEM : 16.492546 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7878.132969 s ] [ CPU TIME: 540179.907959 s ] <<<<< ..
|
|
|
|
* Number of selectors 4340548
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 4587194
|
|
* Number of fragmented tasks 6362
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 11.30739904925227
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1146237418 0.652E-03 0.3121374038 0.0119610536 390.3823
|
|
4 -154.1150696635 0.660E-03 0.3145799061 0.0120497241 425.1840
|
|
5 -154.1158778143 0.102E-02 0.3194607225 0.0121844861 506.5377
|
|
6 -154.1153560343 0.101E-02 0.3164732117 0.0120887181 547.6292
|
|
8 -154.1152636049 0.719E-03 0.3151352885 0.0120961813 571.8989
|
|
9 -154.1157551078 0.813E-03 0.3175586138 0.0122011683 635.8970
|
|
10 -154.1159611263 0.756E-03 0.3191044434 0.0122287430 664.4559
|
|
12 -154.1157270580 0.646E-03 0.3177326259 0.0121830700 681.7248
|
|
17 -154.1157177114 0.412E-03 0.3181777728 0.0121629615 700.0893
|
|
18 -154.1156056062 0.405E-03 0.3175675626 0.0121424152 715.2332
|
|
19 -154.1156891125 0.392E-03 0.3178484249 0.0121641183 785.7422
|
|
22 -154.1154469523 0.377E-03 0.3164789809 0.0121209017 809.0583
|
|
25 -154.1152151011 0.351E-03 0.3154287414 0.0120710041 819.6422
|
|
27 -154.1152852627 0.341E-03 0.3158734678 0.0120814295 851.2102
|
|
28 -154.1153926660 0.346E-03 0.3164357187 0.0121029699 892.9214
|
|
29 -154.1153994494 0.326E-03 0.3164519524 0.0121048741 938.6317
|
|
30 -154.1154697936 0.323E-03 0.3170014620 0.0121128514 971.6179
|
|
35 -154.1157396143 0.311E-03 0.3183635912 0.0121674668 979.9313
|
|
37 -154.1157671426 0.300E-03 0.3184043523 0.0121761068 986.9521
|
|
39 -154.1157690459 0.288E-03 0.3184350150 0.0121757045 998.9944
|
|
40 -154.1157860118 0.281E-03 0.3184749718 0.0121798978 1010.3019
|
|
41 -154.1157726550 0.275E-03 0.3184393188 0.0121761386 1014.6092
|
|
42 -154.1158462293 0.271E-03 0.3188866796 0.0121881441 1032.6086
|
|
44 -154.1158219350 0.259E-03 0.3185464738 0.0121900991 1042.0752
|
|
45 -154.1158673653 0.248E-03 0.3188367437 0.0121975066 1095.5867
|
|
48 -154.1161107419 0.278E-03 0.3202001133 0.0122427953 1110.7918
|
|
51 -154.1161795088 0.270E-03 0.3205775592 0.0122552171 1120.1000
|
|
53 -154.1161847988 0.263E-03 0.3205694533 0.0122565507 1156.5692
|
|
75 -154.1161148503 0.223E-03 0.3204965353 0.0122323028 1159.6122
|
|
76 -154.1160874731 0.222E-03 0.3203690144 0.0122266652 1166.9868
|
|
77 -154.1160795592 0.219E-03 0.3202900561 0.0122262354 1183.7131
|
|
78 -154.1160848427 0.216E-03 0.3203752166 0.0122255219 1198.5074
|
|
81 -154.1160565819 0.205E-03 0.3202115633 0.0122206069 1205.0172
|
|
86 -154.1161077328 0.208E-03 0.3205113396 0.0122287376 1242.8861
|
|
94 -154.1160939335 0.196E-03 0.3203896195 0.0122281629 1245.4642
|
|
95 -154.1161257721 0.191E-03 0.3205565582 0.0122346582 1246.7003
|
|
97 -154.1161673289 0.191E-03 0.3207928617 0.0122420552 1261.2103
|
|
103 -154.1161913576 0.179E-03 0.3208790614 0.0122482285 1290.3973
|
|
105 -154.1162143130 0.177E-03 0.3210769600 0.0122502225 1302.6452
|
|
114 -154.1161823429 0.170E-03 0.3209180200 0.0122437816 1320.4301
|
|
115 -154.1161502885 0.171E-03 0.3207824247 0.0122364848 1321.4860
|
|
118 -154.1161302642 0.167E-03 0.3206511966 0.0122332774 1323.3564
|
|
120 -154.1160919627 0.168E-03 0.3204287762 0.0122262620 1358.5656
|
|
125 -154.1160919207 0.163E-03 0.3203938784 0.0122270973 1370.3582
|
|
128 -154.1160967956 0.160E-03 0.3203613161 0.0122301036 1373.8441
|
|
131 -154.1161411424 0.155E-03 0.3206592735 0.0122365386 1379.6402
|
|
134 -154.1161381145 0.153E-03 0.3206331233 0.0122362255 1392.7119
|
|
141 -154.1161591839 0.145E-03 0.3207561385 0.0122402174 1412.6273
|
|
142 -154.1161619630 0.144E-03 0.3207729791 0.0122406673 1420.6112
|
|
148 -154.1161384802 0.139E-03 0.3206099936 0.0122370260 1427.0102
|
|
149 -154.1161477470 0.137E-03 0.3207120224 0.0122370709 1429.5434
|
|
153 -154.1161442712 0.136E-03 0.3206840084 0.0122363623 1451.3093
|
|
156 -154.1161766211 0.134E-03 0.3208765535 0.0122420507 1468.3083
|
|
157 -154.1161655360 0.133E-03 0.3208127234 0.0122399749 1470.5155
|
|
159 -154.1161909502 0.133E-03 0.3209324470 0.0122454200 1486.6746
|
|
169 -154.1161915855 0.121E-03 0.3209387031 0.0122457004 1491.7228
|
|
170 -154.1161803834 0.121E-03 0.3208870210 0.0122433438 1506.6390
|
|
172 -154.1161801265 0.120E-03 0.3208880602 0.0122431448 1514.4639
|
|
174 -154.1162103626 0.120E-03 0.3210789523 0.0122480994 1519.0110
|
|
177 -154.1161958568 0.120E-03 0.3210359747 0.0122443149 1535.3914
|
|
181 -154.1161795749 0.117E-03 0.3209501475 0.0122411341 1561.6682
|
|
193 -154.1162199558 0.113E-03 0.3212370536 0.0122465056 1569.0318
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 8098279
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.095167 0.8442857 1.081509
|
|
# Total weight 1.095167 0.8817485 1.086808
|
|
|
|
.. >>>>> [ RES MEM : 8.658241 GB ] [ VIRT MEM : 14.904556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9471.589615 s ] [ CPU TIME: 651573.102014 s ] <<<<< ..
|
|
|
|
* Number of generators 4569391
|
|
|
|
.. >>>>> [ RES MEM : 8.658241 GB ] [ VIRT MEM : 14.904556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9471.599724 s ] [ CPU TIME: 651573.112045 s ] <<<<< ..
|
|
|
|
* Number of selectors 4569391
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.178120 1.074907 0.7896594
|
|
# Total weight 1.178120 1.122602 0.7935281
|
|
* Correlation ratio 0.8967077989382468
|
|
|
|
Summary at N_det = 4675544
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.13091341 -154.07210363 -154.05515258
|
|
# Excit. (au) 0.00000000 0.05880978 0.07576083
|
|
# Excit. (eV) 0.00000000 1.60029624 2.06155797
|
|
# PT2 -0.06198187 0.00011388 -0.06274666 0.00011454 -0.06106738 0.00011285
|
|
# rPT2 -0.06122649 0.00011249 -0.06196818 0.00011312 -0.06032856 0.00011149
|
|
#
|
|
# E+PT2 -154.19289528 0.00011388 -154.13485028 0.00011454 -154.11621996 0.00011285
|
|
# E+rPT2 -154.19213990 0.00011249 -154.13407181 0.00011312 -154.11548114 0.00011149
|
|
# Excit. (au) 0.00000000 0.00016105 0.05804500 0.00016152 0.07667532 0.00016033
|
|
# Excit. (eV) 0.00000000 0.00438252 1.57948539 0.00439527 2.08644264 0.00436271
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 4675544
|
|
N_states = 3
|
|
N_sop = 204752
|
|
|
|
* State 1
|
|
< S^2 > = 1.090086380455453E-011
|
|
E = -154.130913406402
|
|
Variance = 0.328029062523192
|
|
PT norm = 0.111074236333088
|
|
PT2 = -6.198187299420707E-002
|
|
rPT2 = -6.122649200764317E-002
|
|
E+PT2 = -154.192895279396 +/- 1.138827082518351E-004
|
|
E+rPT2 = -154.192139898410 +/- 1.124948051705604E-004
|
|
|
|
* State 2
|
|
< S^2 > = 6.325144445452735E-012
|
|
E = -154.072103626724
|
|
Variance = 0.330351244268146
|
|
PT norm = 0.112082603890618
|
|
PT2 = -6.274665719692241E-002
|
|
rPT2 = -6.196818129385568E-002
|
|
E+PT2 = -154.134850283921 +/- 1.145444772409001E-004
|
|
E+rPT2 = -154.134071808018 +/- 1.131233638406824E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.189447098785379E-010
|
|
E = -154.055152577331
|
|
Variance = 0.321237053611969
|
|
PT norm = 0.110663931090384
|
|
PT2 = -6.106737850556546E-002
|
|
rPT2 = -6.032856440111008E-002
|
|
E+PT2 = -154.116219955836 +/- 1.128507464969139E-004
|
|
E+rPT2 = -154.115481141732 +/- 1.114854394336242E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.880977967811418E-002 1.60029624120910
|
|
Delta E = 7.576082907107207E-002 2.06155796972728
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.804499547539885E-002 1.57948539492401
|
|
Delta E = 7.667532355971368E-002 2.08644264198400
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.806809039191307E-002 1.58011383985767
|
|
Delta E = 7.665875667760247E-002 2.08599183398376
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.187194419258
|
|
Vee = 149.397394190209
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.209067215602
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.949159318966
|
|
Vee = 149.262491097567
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.164744987630
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.730368491189
|
|
Vee = 149.158247471901
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.067148834912
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0700 -154.20194148
|
|
-0.0768 -154.20140359
|
|
-0.0816 -154.20165932
|
|
-0.1117 -154.20190475
|
|
-0.1148 -154.20593682
|
|
-0.1657 -154.20712665
|
|
-0.2693 -154.20127345
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0691 -154.14039504 0.06154644 1.67476461
|
|
-0.0752 -154.14072522 0.06067837 1.65114330
|
|
-0.0791 -154.14173709 0.05992223 1.63056757
|
|
-0.0938 -154.18169308 0.02021167 0.54998779
|
|
-0.1454 -154.13507289 0.07086393 1.92830652
|
|
-0.2003 -154.14396685 0.06315980 1.71866636
|
|
-0.2531 -154.14384099 0.05743246 1.56281744
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0663 -154.12046418 0.08147730 2.21711103
|
|
-0.0745 -154.12067803 0.08072557 2.19665544
|
|
-0.0885 -154.12113287 0.08052646 2.19123737
|
|
-0.1221 -154.10041920 0.10148555 2.76156352
|
|
-0.1531 -154.11725019 0.08868663 2.41328711
|
|
-0.2307 -154.11080230 0.09632435 2.62112000
|
|
-0.3298 -154.11350752 0.08776593 2.38823361
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 764450
|
|
* Number of unique alpha determinants 764450
|
|
|
|
.. >>>>> [ RES MEM : 9.789860 GB ] [ VIRT MEM : 16.996758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10072.466069 s ] [ CPU TIME: 693233.218228 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 12449816
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 18.76941616460681
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1106928142 0.010930 0.105E-01 -154.0256885831 0.007762 0.505E-01 -154.0246778521 0.017553 0.138E-01
|
|
2 -154.1370025762 0.000886 0.115E-02 -154.0715017833 0.001397 0.302E-02 -154.0585317515 0.001360 0.881E-03
|
|
3 -154.1388175543 0.000219 0.219E-03 -154.0778255626 0.000171 0.617E-03 -154.0606814361 0.000245 0.144E-03
|
|
4 -154.1391225064 0.000064 0.424E-04 -154.0792990277 0.000032 0.219E-03 -154.0609317035 0.000067 0.336E-04
|
|
5 -154.1391930549 0.000018 0.647E-05 -154.0795997690 0.000005 0.300E-04 -154.0609785293 0.000017 0.606E-05
|
|
6 -154.1392088720 0.000006 0.168E-05 -154.0796629602 0.000002 0.631E-05 -154.0609879959 0.000008 0.110E-05
|
|
7 -154.1392132165 0.000002 0.476E-06 -154.0796784361 0.000001 0.141E-05 -154.0609898767 0.000005 0.377E-06
|
|
8 -154.1392145039 0.000000 0.124E-06 -154.0796815629 0.000000 0.293E-06 -154.0609902627 0.000002 0.293E-06
|
|
9 -154.1392148335 0.000000 0.276E-07 -154.0796822096 0.000000 0.625E-07 -154.0609903947 0.000001 0.862E-07
|
|
10 -154.1392149033 0.000000 0.530E-08 -154.0796823574 0.000000 0.143E-07 -154.0609904696 0.000000 0.134E-07
|
|
11 -154.1392149163 0.000000 0.104E-08 -154.0796823917 0.000000 0.307E-08 -154.0609904962 0.000000 0.251E-08
|
|
12 -154.1392149188 0.000000 0.194E-09 -154.0796823995 0.000000 0.830E-09 -154.0609905021 0.000000 0.580E-09
|
|
13 -154.1392149193 0.000000 0.402E-10 -154.0796824013 0.000000 0.208E-09 -154.0609905033 0.000000 0.123E-09
|
|
14 -154.1392149194 0.000000 0.963E-11 -154.0796824018 0.000000 0.503E-10 -154.0609905036 0.000000 0.274E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.952801 GB ] [ VIRT MEM : 32.091042 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18490.426040 s ] [ CPU TIME: 1274319.107027 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 10.668205 GB ] [ VIRT MEM : 17.804893 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18491.975920 s ] [ CPU TIME: 1274325.069249 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1392149193678
|
|
* S^2 of state 1 0.1385926068723376E-09
|
|
* Energy of state 2 -154.0796824018385
|
|
* S^2 of state 2 0.1239974410390108E-09
|
|
* Energy of state 3 -154.0609905036276
|
|
* S^2 of state 3 0.2285738929124859E-09
|
|
* Saved determinants 12449816
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.178120 1.074907 0.7896594
|
|
# Total weight 1.180693 1.122538 0.7896594
|
|
|
|
.. >>>>> [ RES MEM : 9.819084 GB ] [ VIRT MEM : 16.257221 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18721.847398 s ] [ CPU TIME: 1276487.550234 s ] <<<<< ..
|
|
|
|
* Number of generators 12205030
|
|
|
|
.. >>>>> [ RES MEM : 9.819084 GB ] [ VIRT MEM : 16.257221 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18721.875094 s ] [ CPU TIME: 1276489.539845 s ] <<<<< ..
|
|
|
|
* Number of selectors 12205030
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1392149193678
|
|
* PT2 Energy denominator -154.0796824018385
|
|
* PT2 Energy denominator -154.0609905036276
|
|
|
|
.. >>>>> [ RES MEM : 16.631699 GB ] [ VIRT MEM : 23.098072 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18736.629650 s ] [ CPU TIME: 1276984.357059 s ] <<<<< ..
|
|
|
|
* Number of generators 11125732
|
|
|
|
.. >>>>> [ RES MEM : 16.631699 GB ] [ VIRT MEM : 23.098072 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18736.653667 s ] [ CPU TIME: 1276984.380964 s ] <<<<< ..
|
|
|
|
* Number of selectors 11125732
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 11401589
|
|
* Number of fragmented tasks 7194
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 14.80424164101481
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1922937144 0.969E-03 0.2864087404 0.0103282723 579.1969
|
|
4 -154.1928147387 0.856E-03 0.2898128946 0.0104213875 682.7573
|
|
5 -154.1933172750 0.815E-03 0.2930205807 0.0104974283 805.7744
|
|
6 -154.1929888577 0.730E-03 0.2907908418 0.0104480028 901.3338
|
|
7 -154.1929677859 0.613E-03 0.2907726965 0.0104413633 957.0995
|
|
8 -154.1929833170 0.519E-03 0.2909693999 0.0104371088 1030.0365
|
|
9 -154.1930273773 0.437E-03 0.2915775782 0.0104322985 1097.6546
|
|
10 -154.1933356572 0.504E-03 0.2933998501 0.0104848530 1151.0587
|
|
13 -154.1933543925 0.461E-03 0.2930046427 0.0105071857 1158.2957
|
|
14 -154.1933295721 0.427E-03 0.2932055544 0.0104916678 1271.4334
|
|
15 -154.1932721812 0.401E-03 0.2932255654 0.0104695182 1294.5630
|
|
17 -154.1933088994 0.371E-03 0.2937266086 0.0104659954 1317.3386
|
|
18 -154.1932567379 0.353E-03 0.2936628316 0.0104504443 1372.3375
|
|
19 -154.1934844402 0.390E-03 0.2950770526 0.0104861174 1441.8362
|
|
20 -154.1934950620 0.370E-03 0.2952253263 0.0104837530 1493.7155
|
|
22 -154.1934018807 0.332E-03 0.2949644685 0.0104590258 1542.3594
|
|
24 -154.1933918990 0.324E-03 0.2947764478 0.0104605412 1570.9908
|
|
25 -154.1934081199 0.308E-03 0.2947729074 0.0104659775 1594.2793
|
|
27 -154.1934648925 0.288E-03 0.2950166525 0.0104796921 1710.1064
|
|
29 -154.1933465539 0.285E-03 0.2943692497 0.0104585482 1764.7574
|
|
30 -154.1933694945 0.277E-03 0.2944602305 0.0104641645 1813.3003
|
|
32 -154.1932340146 0.270E-03 0.2938146030 0.0104377715 1887.8603
|
|
34 -154.1932597752 0.259E-03 0.2940613596 0.0104401448 1898.9913
|
|
35 -154.1932823133 0.252E-03 0.2943375895 0.0104397829 1913.9080
|
|
36 -154.1933010910 0.246E-03 0.2943685141 0.0104456322 1995.6207
|
|
37 -154.1933050460 0.239E-03 0.2943658912 0.0104465595 2008.7773
|
|
42 -154.1932378109 0.223E-03 0.2939849230 0.0104324477 2110.1460
|
|
47 -154.1931762232 0.208E-03 0.2934706696 0.0104284443 2175.9993
|
|
50 -154.1931868789 0.199E-03 0.2936232710 0.0104268864 2219.4930
|
|
51 -154.1931766722 0.195E-03 0.2935725808 0.0104252039 2222.0774
|
|
54 -154.1931554179 0.188E-03 0.2932721749 0.0104277035 2261.5557
|
|
56 -154.1931156995 0.176E-03 0.2929967895 0.0104215262 2306.5448
|
|
58 -154.1930579041 0.176E-03 0.2925930100 0.0104132921 2346.1829
|
|
71 -154.1931145339 0.145E-03 0.2930249280 0.0104199560 2380.0557
|
|
74 -154.1931209146 0.139E-03 0.2931544991 0.0104186715 2387.3528
|
|
76 -154.1931158140 0.135E-03 0.2931393827 0.0104170799 2402.6736
|
|
77 -154.1931449189 0.137E-03 0.2933653775 0.0104207180 2430.4833
|
|
78 -154.1931634892 0.136E-03 0.2934547030 0.0104246604 2452.3510
|
|
80 -154.1932162304 0.133E-03 0.2937446386 0.0104347113 2456.9310
|
|
82 -154.1931859923 0.133E-03 0.2935471057 0.0104302086 2469.4520
|
|
84 -154.1932186985 0.132E-03 0.2938073874 0.0104339546 2482.8922
|
|
85 -154.1932176098 0.131E-03 0.2937883705 0.0104340421 2492.0696
|
|
86 -154.1932438469 0.132E-03 0.2938706968 0.0104408019 2498.3665
|
|
87 -154.1932366170 0.130E-03 0.2937979531 0.0104405326 2522.6914
|
|
91 -154.1932697950 0.136E-03 0.2939352745 0.0104484409 2547.9454
|
|
92 -154.1932694596 0.135E-03 0.2939851416 0.0104471006 2558.8599
|
|
93 -154.1932709659 0.133E-03 0.2939847676 0.0104478345 2560.1754
|
|
96 -154.1932985111 0.129E-03 0.2941012916 0.0104543383 2562.5940
|
|
97 -154.1932613497 0.133E-03 0.2938881753 0.0104476248 2603.6203
|
|
100 -154.1933066420 0.130E-03 0.2941658648 0.0104548531 2607.2573
|
|
101 -154.1932956795 0.129E-03 0.2941228714 0.0104523247 2620.1476
|
|
103 -154.1932609607 0.132E-03 0.2938973341 0.0104467453 2621.4929
|
|
104 -154.1932577420 0.130E-03 0.2938428495 0.0104475179 2652.4428
|
|
105 -154.1932439322 0.130E-03 0.2937476623 0.0104455935 2655.5623
|
|
109 -154.1932049882 0.128E-03 0.2935150909 0.0104385178 2682.6952
|
|
110 -154.1932634854 0.140E-03 0.2938696077 0.0104485418 2684.2463
|
|
111 -154.1932833899 0.140E-03 0.2939628420 0.0104526926 2701.4671
|
|
114 -154.1933164857 0.141E-03 0.2941612734 0.0104583870 2745.4865
|
|
122 -154.1933329664 0.130E-03 0.2942570174 0.0104610321 2760.9003
|
|
124 -154.1933576967 0.131E-03 0.2943293295 0.0104677369 2792.6787
|
|
125 -154.1933428372 0.132E-03 0.2942558212 0.0104647918 2802.6806
|
|
126 -154.1933402236 0.131E-03 0.2942493796 0.0104642734 2830.9557
|
|
129 -154.1933653983 0.133E-03 0.2944351612 0.0104676457 2833.8759
|
|
131 -154.1933772588 0.132E-03 0.2945169042 0.0104693382 2849.2263
|
|
135 -154.1933755104 0.131E-03 0.2944579720 0.0104708013 2859.6723
|
|
137 -154.1933772503 0.130E-03 0.2944595523 0.0104713088 2873.0348
|
|
138 -154.1933953549 0.130E-03 0.2945538616 0.0104749282 2880.0978
|
|
141 -154.1934291149 0.131E-03 0.2947897027 0.0104796115 2916.6493
|
|
142 -154.1934197616 0.130E-03 0.2947305467 0.0104779419 2928.8713
|
|
146 -154.1934417212 0.128E-03 0.2949035607 0.0104808115 2944.9203
|
|
149 -154.1934460916 0.126E-03 0.2949839315 0.0104797931 2961.1195
|
|
153 -154.1934579963 0.124E-03 0.2950769951 0.0104810470 2997.8414
|
|
154 -154.1934687156 0.124E-03 0.2951249507 0.0104834275 3015.4926
|
|
157 -154.1934957958 0.124E-03 0.2952153199 0.0104905759 3046.6524
|
|
160 -154.1934828900 0.123E-03 0.2951585399 0.0104878236 3048.3873
|
|
162 -154.1934795613 0.122E-03 0.2951181642 0.0104877096 3055.9654
|
|
163 -154.1934923397 0.122E-03 0.2951570421 0.0104912298 3092.9494
|
|
167 -154.1935694425 0.122E-03 0.2955361482 0.0105069762 3099.5091
|
|
169 -154.1935684392 0.121E-03 0.2955136893 0.0105070960 3119.7123
|
|
170 -154.1935611403 0.120E-03 0.2954689857 0.0105058402 3132.4858
|
|
172 -154.1935685107 0.117E-03 0.2955221621 0.0105069551 3145.6564
|
|
173 -154.1935685031 0.116E-03 0.2955160670 0.0105070981 3150.6134
|
|
174 -154.1935750014 0.116E-03 0.2955682621 0.0105078532 3161.3932
|
|
176 -154.1935617714 0.115E-03 0.2954930330 0.0105055193 3179.1173
|
|
182 -154.1936113112 0.112E-03 0.2957854405 0.0105142364 3218.4247
|
|
189 -154.1935953953 0.110E-03 0.2957161565 0.0105105311 3233.6383
|
|
192 -154.1936257225 0.109E-03 0.2958675703 0.0105167634 3236.7594
|
|
194 -154.1936154992 0.108E-03 0.2957938469 0.0105154666 3259.5411
|
|
195 -154.1936151947 0.108E-03 0.2957883098 0.0105154865 3292.4670
|
|
198 -154.1936092422 0.108E-03 0.2957662341 0.0105143291 3301.6949
|
|
215 -154.1936595582 0.103E-03 0.2960800471 0.0105228383 3320.8218
|
|
216 -154.1936629127 0.103E-03 0.2960886337 0.0105237609 3337.7413
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 15.514259 GB ] [ VIRT MEM : 23.203087 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22124.716461 s ] [ CPU TIME: 1511604.943674 s ] <<<<< ..
|
|
|
|
* Number of generators 11068480
|
|
|
|
.. >>>>> [ RES MEM : 15.514259 GB ] [ VIRT MEM : 23.203087 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22124.740375 s ] [ CPU TIME: 1511604.967477 s ] <<<<< ..
|
|
|
|
* Number of selectors 11068480
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 11372863
|
|
* Number of fragmented tasks 8211
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 14.80013172924519
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1350645751 0.611E-03 0.2989667597 0.0107875202 630.3454
|
|
4 -154.1355321641 0.738E-03 0.3011358875 0.0108904314 715.9675
|
|
5 -154.1352716184 0.655E-03 0.3000770820 0.0108305814 788.3829
|
|
6 -154.1345915422 0.911E-03 0.2961403857 0.0107179280 915.7688
|
|
7 -154.1353572808 0.117E-02 0.3000900333 0.0108709863 998.4483
|
|
8 -154.1353407904 0.101E-02 0.2999545789 0.0108670803 1120.4950
|
|
9 -154.1354564474 0.895E-03 0.3002940391 0.0108988572 1181.7260
|
|
12 -154.1355434122 0.735E-03 0.3003939815 0.0109275240 1231.7098
|
|
13 -154.1354534680 0.665E-03 0.3005309953 0.0108926466 1267.4020
|
|
14 -154.1354387236 0.608E-03 0.3008692610 0.0108751009 1334.0285
|
|
15 -154.1353075732 0.581E-03 0.3002638912 0.0108472766 1352.4946
|
|
17 -154.1352282046 0.512E-03 0.2997259877 0.0108353466 1371.6229
|
|
18 -154.1352513243 0.483E-03 0.2999078616 0.0108385761 1426.8216
|
|
19 -154.1350867159 0.509E-03 0.2990266600 0.0108062546 1475.2847
|
|
20 -154.1350682119 0.483E-03 0.2990230728 0.0108000219 1506.4349
|
|
21 -154.1350616546 0.459E-03 0.2989765738 0.0107989817 1544.7274
|
|
22 -154.1349646836 0.448E-03 0.2983750211 0.0107826382 1560.7730
|
|
24 -154.1351995677 0.487E-03 0.2996416011 0.0108268117 1615.3889
|
|
26 -154.1351613863 0.436E-03 0.2994308339 0.0108205274 1644.4229
|
|
27 -154.1352320828 0.425E-03 0.2997055223 0.0108374043 1700.7903
|
|
28 -154.1353464327 0.426E-03 0.3002297639 0.0108613785 1789.9871
|
|
29 -154.1353416163 0.411E-03 0.3002049411 0.0108600668 1829.7100
|
|
30 -154.1355528644 0.450E-03 0.3011960229 0.0109056832 1887.9518
|
|
32 -154.1355386035 0.422E-03 0.3011962855 0.0109014137 1892.3129
|
|
33 -154.1357570480 0.465E-03 0.3023264056 0.0109447839 1938.3887
|
|
34 -154.1358956832 0.464E-03 0.3031451392 0.0109700484 2011.3502
|
|
37 -154.1359362292 0.443E-03 0.3036654268 0.0109677672 2015.5341
|
|
38 -154.1359195480 0.432E-03 0.3036580041 0.0109616929 2040.6199
|
|
39 -154.1358522436 0.426E-03 0.3032038941 0.0109514169 2042.8119
|
|
40 -154.1358337211 0.415E-03 0.3030950654 0.0109473215 2056.4694
|
|
41 -154.1358053596 0.406E-03 0.3029448152 0.0109418810 2128.0880
|
|
42 -154.1357102771 0.407E-03 0.3024612851 0.0109229797 2158.0389
|
|
43 -154.1356926478 0.398E-03 0.3024253000 0.0109181474 2180.7349
|
|
45 -154.1356460173 0.379E-03 0.3022068743 0.0109075990 2192.2431
|
|
47 -154.1356184941 0.363E-03 0.3021754294 0.0108991228 2258.2141
|
|
48 -154.1356300098 0.357E-03 0.3021671653 0.0109035921 2269.0285
|
|
50 -154.1357263053 0.362E-03 0.3027278260 0.0109207134 2286.2550
|
|
51 -154.1356897481 0.356E-03 0.3024199889 0.0109173677 2299.6522
|
|
52 -154.1357022746 0.348E-03 0.3024899322 0.0109198894 2313.7721
|
|
53 -154.1356694345 0.343E-03 0.3022282173 0.0109160888 2324.3576
|
|
55 -154.1356694750 0.330E-03 0.3021458543 0.0109187059 2398.7070
|
|
59 -154.1356528502 0.308E-03 0.3019046827 0.0109191147 2408.5740
|
|
63 -154.1357518608 0.307E-03 0.3022978195 0.0109427763 2433.3623
|
|
66 -154.1358090456 0.292E-03 0.3025922075 0.0109536597 2503.7966
|
|
75 -154.1357746128 0.277E-03 0.3022445221 0.0109514571 2506.0455
|
|
76 -154.1357507068 0.274E-03 0.3021370135 0.0109462054 2510.0438
|
|
77 -154.1357936598 0.274E-03 0.3023686193 0.0109541798 2557.1262
|
|
80 -154.1357465513 0.267E-03 0.3020841132 0.0109458838 2559.7893
|
|
82 -154.1357401977 0.259E-03 0.3021274373 0.0109425079 2579.3173
|
|
83 -154.1357032238 0.258E-03 0.3019710000 0.0109341662 2588.7116
|
|
84 -154.1357192962 0.256E-03 0.3020984443 0.0109363970 2620.9552
|
|
87 -154.1356686933 0.254E-03 0.3017768761 0.0109283890 2622.5333
|
|
89 -154.1356689303 0.248E-03 0.3018508801 0.0109261758 2636.6967
|
|
90 -154.1356401490 0.247E-03 0.3017256465 0.0109197345 2671.1567
|
|
91 -154.1355893078 0.249E-03 0.3014690874 0.0109094103 2692.1251
|
|
92 -154.1355784367 0.247E-03 0.3013937749 0.0109078114 2695.2823
|
|
93 -154.1355438454 0.245E-03 0.3011586443 0.0109025037 2728.7027
|
|
98 -154.1355233057 0.239E-03 0.3008932626 0.0109035696 2729.8400
|
|
101 -154.1355576791 0.243E-03 0.3011480675 0.0109076306 2734.7958
|
|
103 -154.1355501563 0.234E-03 0.3010822410 0.0109068258 2783.0323
|
|
104 -154.1355519494 0.232E-03 0.3010994431 0.0109069011 2794.0442
|
|
110 -154.1355794251 0.223E-03 0.3012050065 0.0109124877 2801.2381
|
|
111 -154.1355848350 0.221E-03 0.3012172642 0.0109139592 2818.3761
|
|
113 -154.1355801490 0.218E-03 0.3011642191 0.0109138548 2843.9793
|
|
116 -154.1355846987 0.215E-03 0.3012084087 0.0109140127 2852.8017
|
|
117 -154.1355897347 0.213E-03 0.3012435664 0.0109145879 2864.4931
|
|
118 -154.1355841675 0.212E-03 0.3012102729 0.0109138392 2881.7802
|
|
120 -154.1355557478 0.209E-03 0.3010659819 0.0109082426 2903.0481
|
|
123 -154.1355840487 0.207E-03 0.3012191480 0.0109135511 2923.9286
|
|
125 -154.1355632825 0.204E-03 0.3010893022 0.0109103275 2968.1751
|
|
128 -154.1355923824 0.200E-03 0.3011959035 0.0109176027 2987.2061
|
|
131 -154.1355616502 0.193E-03 0.3009799474 0.0109132621 3002.6422
|
|
136 -154.1356014022 0.183E-03 0.3011571028 0.0109221129 3037.0299
|
|
141 -154.1356135975 0.181E-03 0.3011711643 0.0109262479 3062.0616
|
|
142 -154.1356529913 0.179E-03 0.3014072679 0.0109327790 3067.4989
|
|
143 -154.1356603015 0.178E-03 0.3014603836 0.0109337611 3083.8917
|
|
145 -154.1357037210 0.178E-03 0.3016596834 0.0109429954 3095.8060
|
|
147 -154.1357004757 0.176E-03 0.3016401707 0.0109425151 3118.7605
|
|
151 -154.1356523818 0.176E-03 0.3014140624 0.0109320999 3152.0242
|
|
153 -154.1356738239 0.175E-03 0.3015292236 0.0109362129 3171.3095
|
|
155 -154.1356596068 0.173E-03 0.3014419972 0.0109338361 3173.1853
|
|
156 -154.1356526024 0.172E-03 0.3013616702 0.0109339392 3177.5738
|
|
157 -154.1356450524 0.171E-03 0.3013123849 0.0109327613 3191.0035
|
|
159 -154.1356635170 0.170E-03 0.3014164490 0.0109360823 3203.6335
|
|
160 -154.1356534088 0.169E-03 0.3013466598 0.0109346476 3213.5691
|
|
161 -154.1356558121 0.168E-03 0.3013556606 0.0109351338 3215.7516
|
|
162 -154.1356303867 0.169E-03 0.3012076458 0.0109306144 3225.1014
|
|
163 -154.1356162537 0.169E-03 0.3011471620 0.0109274132 3266.9978
|
|
168 -154.1356180982 0.167E-03 0.3011607113 0.0109276110 3280.3696
|
|
169 -154.1356159491 0.166E-03 0.3011585464 0.0109269267 3296.8770
|
|
172 -154.1356140964 0.164E-03 0.3011849935 0.0109253760 3323.3684
|
|
175 -154.1356102153 0.161E-03 0.3011589821 0.0109247827 3341.7456
|
|
179 -154.1356291562 0.157E-03 0.3012559040 0.0109285532 3379.5745
|
|
186 -154.1356007155 0.147E-03 0.3011145692 0.0109225116 3417.6360
|
|
190 -154.1355802792 0.145E-03 0.3010178883 0.0109181115 3422.0180
|
|
191 -154.1355884001 0.144E-03 0.3010567637 0.0109198175 3432.5767
|
|
192 -154.1355906921 0.143E-03 0.3010734137 0.0109200598 3456.3357
|
|
195 -154.1356063836 0.139E-03 0.3011727595 0.0109226271 3472.7840
|
|
201 -154.1356462501 0.139E-03 0.3013845868 0.0109304285 3498.7643
|
|
207 -154.1356578600 0.136E-03 0.3014304389 0.0109332510 3512.6432
|
|
215 -154.1356910880 0.132E-03 0.3015918973 0.0109403562 3546.1095
|
|
217 -154.1356792583 0.131E-03 0.3015479685 0.0109376047 3564.6612
|
|
218 -154.1356635224 0.131E-03 0.3014466326 0.0109352355 3569.4260
|
|
219 -154.1356674436 0.130E-03 0.3014658425 0.0109359638 3577.2864
|
|
220 -154.1356768299 0.130E-03 0.3015147364 0.0109377727 3588.0487
|
|
227 -154.1356575520 0.127E-03 0.3014035129 0.0109343700 3595.4227
|
|
228 -154.1356499322 0.127E-03 0.3013682792 0.0109327547 3597.9904
|
|
230 -154.1356339835 0.126E-03 0.3013001279 0.0109292449 3625.2769
|
|
234 -154.1356494121 0.124E-03 0.3013794460 0.0109328192 3667.1422
|
|
244 -154.1356362369 0.119E-03 0.3013492543 0.0109287318 3671.0760
|
|
248 -154.1356267652 0.117E-03 0.3012934555 0.0109271091 3698.8926
|
|
251 -154.1356093266 0.117E-03 0.3012083714 0.0109235077 3726.0167
|
|
252 -154.1356169322 0.117E-03 0.3012587656 0.0109246286 3727.9008
|
|
254 -154.1356155961 0.116E-03 0.3012416919 0.0109245664 3729.8455
|
|
258 -154.1355940597 0.115E-03 0.3011144546 0.0109208688 3735.0988
|
|
260 -154.1356024926 0.116E-03 0.3011635400 0.0109224899 3754.6839
|
|
265 -154.1355740876 0.116E-03 0.3010043581 0.0109172845 3756.0774
|
|
266 -154.1355775708 0.116E-03 0.3010235821 0.0109179459 3786.4328
|
|
267 -154.1355726114 0.116E-03 0.3009857921 0.0109173108 3824.5997
|
|
277 -154.1355330539 0.111E-03 0.3008165411 0.0109080380 3844.7473
|
|
278 -154.1355295843 0.111E-03 0.3008005775 0.0109073102 3877.0518
|
|
297 -154.1355479994 0.108E-03 0.3008658917 0.0109120121 3882.7548
|
|
299 -154.1355435285 0.108E-03 0.3008269403 0.0109115470 3907.5273
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 15.581917 GB ] [ VIRT MEM : 23.221188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26087.886378 s ] [ CPU TIME: 1785491.444106 s ] <<<<< ..
|
|
|
|
* Number of generators 11241265
|
|
|
|
.. >>>>> [ RES MEM : 15.581917 GB ] [ VIRT MEM : 23.221188 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26087.909826 s ] [ CPU TIME: 1785491.467442 s ] <<<<< ..
|
|
|
|
* Number of selectors 11241265
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 11492634
|
|
* Number of fragmented tasks 6523
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 14.81253533270210
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1168095592 0.191E-02 0.2990489608 0.0109564343 650.4316
|
|
4 -154.1166319235 0.129E-02 0.2996679411 0.0108770778 727.4906
|
|
5 -154.1163021152 0.103E-02 0.2983647379 0.0108104774 825.7466
|
|
6 -154.1163670192 0.824E-03 0.2986512122 0.0108218368 939.4067
|
|
7 -154.1164293978 0.684E-03 0.2987853569 0.0108402265 1014.6196
|
|
8 -154.1161662674 0.650E-03 0.2970912643 0.0107996398 1080.3075
|
|
9 -154.1165158296 0.680E-03 0.2991683873 0.0108621917 1163.6041
|
|
11 -154.1169632874 0.946E-03 0.3012747733 0.0109565272 1202.4115
|
|
12 -154.1168399898 0.868E-03 0.3004428317 0.0109382411 1250.5169
|
|
14 -154.1165814151 0.749E-03 0.2985579639 0.0109020345 1277.6747
|
|
15 -154.1163495682 0.712E-03 0.2971774188 0.0108612269 1323.7185
|
|
17 -154.1163397908 0.622E-03 0.2971007064 0.0108616772 1357.2946
|
|
18 -154.1162785844 0.589E-03 0.2968755507 0.0108483343 1376.9182
|
|
19 -154.1164361829 0.579E-03 0.2975646983 0.0108834407 1437.0817
|
|
20 -154.1165680387 0.551E-03 0.2982832811 0.0109082328 1487.4237
|
|
21 -154.1165048858 0.528E-03 0.2979423003 0.0108973321 1498.2833
|
|
22 -154.1165120006 0.503E-03 0.2978754961 0.0109021353 1537.5092
|
|
23 -154.1165052597 0.494E-03 0.2979240881 0.0108984446 1543.5768
|
|
24 -154.1164271701 0.479E-03 0.2975666507 0.0108812991 1615.6723
|
|
27 -154.1164240848 0.429E-03 0.2974097383 0.0108848556 1678.0262
|
|
28 -154.1163897713 0.414E-03 0.2970236943 0.0108833934 1684.4855
|
|
29 -154.1163749024 0.404E-03 0.2968606125 0.0108831080 1733.0962
|
|
30 -154.1164459702 0.396E-03 0.2972609498 0.0108968581 1762.8544
|
|
31 -154.1165099394 0.386E-03 0.2973965696 0.0109160909 1779.6850
|
|
33 -154.1163959217 0.371E-03 0.2966937109 0.0108968788 1807.7670
|
|
34 -154.1164336167 0.370E-03 0.2970083619 0.0109006500 1836.8789
|
|
35 -154.1163315461 0.373E-03 0.2963644443 0.0108834742 1905.1857
|
|
41 -154.1164597967 0.345E-03 0.2971497587 0.0109030413 1988.4547
|
|
42 -154.1164980260 0.339E-03 0.2974019675 0.0109090995 1991.6416
|
|
45 -154.1165191290 0.320E-03 0.2974548308 0.0109152576 2023.5774
|
|
47 -154.1165790621 0.311E-03 0.2977329048 0.0109289335 2061.6506
|
|
48 -154.1166476850 0.311E-03 0.2981520137 0.0109408451 2077.7544
|
|
49 -154.1166488155 0.309E-03 0.2982538979 0.0109382722 2125.0531
|
|
51 -154.1166700548 0.299E-03 0.2982978056 0.0109438050 2132.8978
|
|
55 -154.1166843569 0.270E-03 0.2983427060 0.0109468713 2152.1767
|
|
63 -154.1166263841 0.251E-03 0.2980042733 0.0109367003 2196.3699
|
|
68 -154.1165462141 0.236E-03 0.2975854861 0.0109209038 2231.6699
|
|
71 -154.1165390705 0.234E-03 0.2974491418 0.0109225355 2245.5655
|
|
74 -154.1165364581 0.228E-03 0.2974046278 0.0109231461 2261.3331
|
|
75 -154.1165641288 0.224E-03 0.2975043356 0.0109298456 2286.8095
|
|
76 -154.1165162714 0.226E-03 0.2972458631 0.0109208053 2289.4806
|
|
78 -154.1165171210 0.220E-03 0.2971698828 0.0109234841 2305.9293
|
|
82 -154.1164718857 0.206E-03 0.2969711895 0.0109141479 2397.9093
|
|
91 -154.1165846801 0.196E-03 0.2976336843 0.0109330784 2416.2246
|
|
92 -154.1166162906 0.197E-03 0.2977384415 0.0109413183 2420.8437
|
|
93 -154.1166099009 0.199E-03 0.2976772306 0.0109407481 2435.5673
|
|
96 -154.1166120292 0.195E-03 0.2977036817 0.0109406912 2444.7426
|
|
97 -154.1166165952 0.193E-03 0.2977337094 0.0109414138 2462.1084
|
|
103 -154.1166598981 0.186E-03 0.2980339681 0.0109472164 2478.8543
|
|
104 -154.1166846210 0.183E-03 0.2981497305 0.0109527287 2514.4864
|
|
107 -154.1166483015 0.179E-03 0.2979436436 0.0109460031 2519.5299
|
|
109 -154.1166156963 0.175E-03 0.2977459176 0.0109407254 2530.7034
|
|
114 -154.1166609651 0.175E-03 0.2980097221 0.0109484799 2556.4906
|
|
120 -154.1166551610 0.164E-03 0.2978630036 0.0109509010 2599.9277
|
|
123 -154.1166832022 0.161E-03 0.2980364422 0.0109554389 2606.5975
|
|
124 -154.1166569573 0.162E-03 0.2979136518 0.0109499630 2608.0977
|
|
125 -154.1166594121 0.161E-03 0.2979039617 0.0109510787 2616.9406
|
|
126 -154.1166441019 0.158E-03 0.2978414932 0.0109475024 2665.1662
|
|
128 -154.1166483807 0.157E-03 0.2978485701 0.0109487380 2681.5062
|
|
131 -154.1166382068 0.154E-03 0.2977498890 0.0109481768 2687.2383
|
|
135 -154.1166615626 0.153E-03 0.2979412961 0.0109507978 2693.1338
|
|
136 -154.1166690128 0.152E-03 0.2979735794 0.0109525094 2702.2838
|
|
139 -154.1166539652 0.153E-03 0.2979264957 0.0109486332 2709.7541
|
|
141 -154.1166838355 0.153E-03 0.2981104325 0.0109533953 2730.2988
|
|
142 -154.1166768230 0.152E-03 0.2980868671 0.0109515599 2738.6557
|
|
144 -154.1166535491 0.151E-03 0.2979651067 0.0109467434 2742.3497
|
|
145 -154.1166684156 0.150E-03 0.2980374292 0.0109498051 2759.5649
|
|
146 -154.1166505856 0.150E-03 0.2979352439 0.0109465010 2775.7252
|
|
152 -154.1167103617 0.148E-03 0.2982415229 0.0109586450 2811.2808
|
|
154 -154.1167176793 0.147E-03 0.2982786472 0.0109602611 2819.2812
|
|
155 -154.1167212055 0.146E-03 0.2983015612 0.0109606916 2825.3041
|
|
156 -154.1167015613 0.146E-03 0.2981964381 0.0109568724 2856.0768
|
|
157 -154.1166984143 0.146E-03 0.2981807311 0.0109563547 2860.3986
|
|
163 -154.1167034909 0.144E-03 0.2981758805 0.0109584077 2869.4157
|
|
165 -154.1167072585 0.142E-03 0.2981913277 0.0109591345 2900.5490
|
|
168 -154.1167238846 0.143E-03 0.2983263547 0.0109611742 2904.0597
|
|
170 -154.1167235809 0.141E-03 0.2983225494 0.0109612036 2928.7990
|
|
174 -154.1166973382 0.138E-03 0.2982018423 0.0109558248 2934.2845
|
|
175 -154.1166915067 0.138E-03 0.2981912125 0.0109541252 2939.5626
|
|
176 -154.1166788859 0.137E-03 0.2981326844 0.0109514861 2956.9137
|
|
177 -154.1166788836 0.137E-03 0.2981470800 0.0109511064 2982.9166
|
|
186 -154.1166669686 0.132E-03 0.2981466343 0.0109469602 3009.6778
|
|
188 -154.1166527355 0.131E-03 0.2980752408 0.0109441249 3022.4391
|
|
192 -154.1166697066 0.128E-03 0.2982251412 0.0109456890 3035.0277
|
|
193 -154.1166746089 0.127E-03 0.2982513110 0.0109465382 3040.1127
|
|
195 -154.1166778852 0.126E-03 0.2982934970 0.0109464552 3053.7327
|
|
198 -154.1166635839 0.125E-03 0.2982077925 0.0109440397 3075.7948
|
|
203 -154.1166735498 0.123E-03 0.2982920294 0.0109450910 3082.9027
|
|
207 -154.1166767571 0.122E-03 0.2982770376 0.0109466489 3115.3707
|
|
215 -154.1167096184 0.121E-03 0.2985153856 0.0109509307 3135.3469
|
|
217 -154.1166953326 0.120E-03 0.2984385987 0.0109481382 3140.3619
|
|
218 -154.1166846524 0.120E-03 0.2983792486 0.0109461299 3155.1314
|
|
221 -154.1166688586 0.119E-03 0.2982995171 0.0109429431 3159.3835
|
|
226 -154.1166516983 0.118E-03 0.2982054326 0.0109397702 3161.7305
|
|
228 -154.1166485264 0.117E-03 0.2982015781 0.0109387500 3175.0224
|
|
229 -154.1166634386 0.118E-03 0.2982785967 0.0109416229 3179.5220
|
|
230 -154.1166730362 0.117E-03 0.2983425284 0.0109431380 3184.6168
|
|
234 -154.1166823828 0.114E-03 0.2983918215 0.0109446705 3213.1246
|
|
244 -154.1167587096 0.116E-03 0.2988078452 0.0109591205 3216.2858
|
|
245 -154.1167776700 0.115E-03 0.2989222177 0.0109623633 3222.2390
|
|
247 -154.1167756705 0.115E-03 0.2989274352 0.0109614671 3244.8159
|
|
248 -154.1167782258 0.114E-03 0.2989456934 0.0109618236 3251.6277
|
|
251 -154.1167819430 0.113E-03 0.2989678319 0.0109625962 3256.7826
|
|
253 -154.1167959003 0.114E-03 0.2990555849 0.0109648361 3270.8149
|
|
258 -154.1167843156 0.112E-03 0.2989987017 0.0109624606 3278.0955
|
|
263 -154.1167597337 0.110E-03 0.2988166720 0.0109591858 3315.3851
|
|
264 -154.1167541592 0.110E-03 0.2987894554 0.0109580077 3348.3355
|
|
287 -154.1167528668 0.107E-03 0.2987727735 0.0109576604 3349.8498
|
|
289 -154.1167444925 0.106E-03 0.2987355103 0.0109559173 3367.0369
|
|
292 -154.1167300388 0.105E-03 0.2986086022 0.0109545466 3388.5044
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 21563713
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.178120 1.074907 0.7896594
|
|
# Total weight 1.180693 1.122538 0.7896594
|
|
|
|
.. >>>>> [ RES MEM : 13.615623 GB ] [ VIRT MEM : 19.303303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29541.013531 s ] [ CPU TIME: 2023606.080797 s ] <<<<< ..
|
|
|
|
* Number of generators 12205030
|
|
|
|
.. >>>>> [ RES MEM : 13.615623 GB ] [ VIRT MEM : 19.303303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29541.039920 s ] [ CPU TIME: 2023606.107066 s ] <<<<< ..
|
|
|
|
* Number of selectors 12205030
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.032511 1.130911 0.8564008
|
|
# Total weight 1.034765 1.181024 0.8564008
|
|
* Correlation ratio 0.9092356376093124
|
|
|
|
Summary at N_det = 12449816
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.13921492 -154.07968240 -154.06099050
|
|
# Excit. (au) 0.00000000 0.05953252 0.07822442
|
|
# Excit. (eV) 0.00000000 1.61996295 2.12859560
|
|
# PT2 -0.05445519 0.00010272 -0.05584613 0.00010623 -0.05574151 0.00010423
|
|
# rPT2 -0.05388802 0.00010165 -0.05524355 0.00010508 -0.05513750 0.00010310
|
|
#
|
|
# E+PT2 -154.19367011 0.00010272 -154.13552853 0.00010623 -154.11673201 0.00010423
|
|
# E+rPT2 -154.19310294 0.00010165 -154.13492595 0.00010508 -154.11612800 0.00010310
|
|
# Excit. (au) 0.00000000 0.00014527 0.05814158 0.00014777 0.07693810 0.00014634
|
|
# Excit. (eV) 0.00000000 0.00395307 1.58211363 0.00402112 2.09359317 0.00398216
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 12449816
|
|
N_states = 3
|
|
N_sop = 436271
|
|
|
|
* State 1
|
|
< S^2 > = 1.385926068723376E-010
|
|
E = -154.139214919368
|
|
Variance = 0.296131955023124
|
|
PT norm = 0.102591412464335
|
|
PT2 = -5.445519196846896E-002
|
|
rPT2 = -5.388802066353432E-002
|
|
E+PT2 = -154.193670111336 +/- 1.027231159655063E-004
|
|
E+rPT2 = -154.193102940031 +/- 1.016532160785893E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.239974410390108E-010
|
|
E = -154.079682401839
|
|
Variance = 0.300781968497025
|
|
PT norm = 0.104439876559609
|
|
PT2 = -5.584612809366016E-002
|
|
rPT2 = -5.524354871048995E-002
|
|
E+PT2 = -154.135528529932 +/- 1.062303949717478E-004
|
|
E+rPT2 = -154.134925950549 +/- 1.050841696547724E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.285738929124859E-010
|
|
E = -154.060990503628
|
|
Variance = 0.298629344227826
|
|
PT norm = 0.104664206433978
|
|
PT2 = -5.574150725681493E-002
|
|
rPT2 = -5.513749823323917E-002
|
|
E+PT2 = -154.116732010884 +/- 1.042294873167549E-004
|
|
E+rPT2 = -154.116128001861 +/- 1.031000677161699E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.953251752924871E-002 1.61996294754401
|
|
Delta E = 7.822441574015215E-002 2.12859560373986
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.814158140405751E-002 1.58211363293871
|
|
Delta E = 7.693810045180619E-002 2.09359316822290
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.817698948229122E-002 1.58307713619983
|
|
Delta E = 7.697493817042300E-002 2.09459557399554
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.205186399817
|
|
Vee = 149.386012438275
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.230139435129
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.949084862744
|
|
Vee = 149.241439751117
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.178143102743
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.723400068406
|
|
Vee = 149.136888764930
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.075701192804
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0612 -154.20017477
|
|
-0.0700 -154.20108740
|
|
-0.0768 -154.20105043
|
|
-0.0816 -154.20127570
|
|
-0.1117 -154.20167579
|
|
-0.1148 -154.20493064
|
|
-0.1657 -154.20632301
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0620 -154.14194282 0.05823195 1.58457265
|
|
-0.0691 -154.14119935 0.05988805 1.62963752
|
|
-0.0752 -154.14111437 0.05993606 1.63094397
|
|
-0.0791 -154.14163042 0.05964528 1.62303148
|
|
-0.0938 -154.16929604 0.03237975 0.88109823
|
|
-0.1454 -154.13713335 0.06779729 1.84485886
|
|
-0.2003 -154.14428469 0.06203832 1.68814928
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0603 -154.12299870 0.07717607 2.10006859
|
|
-0.0663 -154.12169602 0.07939138 2.16035027
|
|
-0.0745 -154.12125725 0.07979318 2.17128395
|
|
-0.0885 -154.12132565 0.07995006 2.17555267
|
|
-0.1221 -154.10382127 0.09785453 2.66275833
|
|
-0.1531 -154.11725824 0.08767240 2.38568842
|
|
-0.2307 -154.11159030 0.09473271 2.57780925
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 1519388
|
|
* Number of unique alpha determinants 1519388
|
|
|
|
.. >>>>> [ RES MEM : 21.251785 GB ] [ VIRT MEM : 29.794327 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33518.485655 s ] [ CPU TIME: 2300132.977535 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 32549257
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 47.65556610003114
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1133761804 0.012442 0.127E-01 -154.0573643811 0.011648 0.113E-01 -154.0118039418 0.027491 0.244E-01
|
|
2 -154.1469634707 0.001045 0.168E-02 -154.0875486997 0.001102 0.124E-02 -154.0630361156 0.002270 0.208E-02
|
|
3 -154.1494805499 0.000297 0.277E-03 -154.0897311358 0.000331 0.201E-03 -154.0672189089 0.000389 0.301E-03
|
|
4 -154.1499098748 0.000103 0.543E-04 -154.0900510905 0.000102 0.459E-04 -154.0678179505 0.000099 0.522E-04
|
|
5 -154.1500154908 0.000031 0.117E-04 -154.0901210969 0.000030 0.118E-04 -154.0679263116 0.000027 0.976E-05
|
|
6 -154.1500460639 0.000011 0.385E-05 -154.0901385694 0.000008 0.217E-05 -154.0679458241 0.000012 0.220E-05
|
|
7 -154.1500569820 0.000003 0.130E-05 -154.0901431132 0.000002 0.509E-06 -154.0679495346 0.000006 0.723E-06
|
|
8 -154.1500606047 0.000001 0.357E-06 -154.0901442340 0.000001 0.133E-06 -154.0679502708 0.000003 0.279E-06
|
|
9 -154.1500615973 0.000000 0.919E-07 -154.0901445182 0.000000 0.316E-07 -154.0679504087 0.000002 0.119E-06
|
|
10 -154.1500618299 0.000000 0.190E-07 -154.0901445936 0.000000 0.829E-08 -154.0679504426 0.000000 0.453E-07
|
|
11 -154.1500618791 0.000000 0.353E-08 -154.0901446133 0.000000 0.189E-08 -154.0679504614 0.000000 0.113E-07
|
|
12 -154.1500618887 0.000000 0.672E-09 -154.0901446184 0.000000 0.543E-09 -154.0679504719 0.000000 0.293E-08
|
|
13 -154.1500618905 0.000000 0.130E-09 -154.0901446198 0.000000 0.157E-09 -154.0679504754 0.000000 0.736E-09
|
|
14 -154.1500618909 0.000000 0.285E-10 -154.0901446202 0.000000 0.498E-10 -154.0679504765 0.000000 0.202E-09
|
|
1 -154.1500618909 0.000000 0.285E-10 -154.0901446202 0.000000 0.498E-10 -154.0679504765 0.000000 0.202E-09
|
|
2 -154.1500618910 0.000000 0.103E-10 -154.0901446203 0.000000 0.208E-10 -154.0679504768 0.000000 0.665E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 58.604671 GB ] [ VIRT MEM : 67.141510 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97466.475048 s ] [ CPU TIME: 6738370.097898 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.015522 GB ] [ VIRT MEM : 29.551647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97470.330245 s ] [ CPU TIME: 6738378.918948 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1500618909706
|
|
* S^2 of state 1 0.4815966098186540E-10
|
|
* Energy of state 2 -154.0901446202654
|
|
* S^2 of state 2 0.2580454449199270E-09
|
|
* Energy of state 3 -154.0679504768419
|
|
* S^2 of state 3 0.8832345270686377E-09
|
|
* Saved determinants 32549257
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.032511 1.130911 0.8564008
|
|
# Total weight 1.044909 1.189826 0.8564008
|
|
|
|
.. >>>>> [ RES MEM : 20.825897 GB ] [ VIRT MEM : 26.623302 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 98086.149921 s ] [ CPU TIME: 6744065.307189 s ] <<<<< ..
|
|
|
|
* Number of generators 32031613
|
|
|
|
.. >>>>> [ RES MEM : 20.825897 GB ] [ VIRT MEM : 26.623302 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 98086.222267 s ] [ CPU TIME: 6744070.287144 s ] <<<<< ..
|
|
|
|
* Number of selectors 32031613
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1500618909706
|
|
* PT2 Energy denominator -154.0901446202654
|
|
* PT2 Energy denominator -154.0679504768419
|
|
|
|
.. >>>>> [ RES MEM : 38.019230 GB ] [ VIRT MEM : 43.922619 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 98123.575394 s ] [ CPU TIME: 6745166.666721 s ] <<<<< ..
|
|
|
|
* Number of generators 29862181
|
|
|
|
.. >>>>> [ RES MEM : 38.019230 GB ] [ VIRT MEM : 43.922619 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 98123.639316 s ] [ CPU TIME: 6745166.730434 s ] <<<<< ..
|
|
|
|
* Number of selectors 29862181
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 30143497
|
|
* Number of fragmented tasks 7477
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 23.93063123475760
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1950900469 0.206E-02 0.2518741623 0.0084443878 1242.9713
|
|
4 -154.1958100056 0.152E-02 0.2556810788 0.0085833921 1406.7092
|
|
5 -154.1953585307 0.108E-02 0.2535371681 0.0084919979 1622.7549
|
|
6 -154.1952803059 0.874E-03 0.2526683596 0.0084912067 1865.6225
|
|
7 -154.1958215016 0.928E-03 0.2559385363 0.0085839695 2026.6420
|
|
8 -154.1954609545 0.883E-03 0.2548606375 0.0084898041 2238.2755
|
|
9 -154.1951304808 0.853E-03 0.2531269896 0.0084212521 2446.1772
|
|
10 -154.1946829769 0.879E-03 0.2508031367 0.0083325562 2472.8055
|
|
11 -154.1945603796 0.796E-03 0.2501587765 0.0083101508 2482.5081
|
|
12 -154.1946164142 0.726E-03 0.2503060179 0.0083242034 2604.5854
|
|
13 -154.1945162571 0.670E-03 0.2498678625 0.0083035910 2610.8494
|
|
14 -154.1945415363 0.629E-03 0.2500145145 0.0083079096 2878.0701
|
|
15 -154.1946848404 0.602E-03 0.2505545589 0.0083449635 2904.4263
|
|
17 -154.1945963030 0.544E-03 0.2501069559 0.0083261225 2930.8946
|
|
18 -154.1946325614 0.514E-03 0.2504639491 0.0083293631 3029.1281
|
|
19 -154.1945168952 0.497E-03 0.2499084109 0.0083064231 3294.5892
|
|
20 -154.1944895682 0.472E-03 0.2497733834 0.0083018267 3319.7413
|
|
21 -154.1945285836 0.451E-03 0.2499588073 0.0083102387 3355.1570
|
|
22 -154.1943628353 0.465E-03 0.2489757787 0.0082814770 3362.7483
|
|
23 -154.1941788482 0.482E-03 0.2478611298 0.0082505622 3409.3142
|
|
24 -154.1943322730 0.486E-03 0.2488161335 0.0082752990 3568.6878
|
|
25 -154.1942582745 0.457E-03 0.2483364264 0.0082649129 3582.4221
|
|
26 -154.1942197687 0.440E-03 0.2480248747 0.0082609889 3585.8617
|
|
27 -154.1941830619 0.425E-03 0.2478645021 0.0082525341 3752.1910
|
|
28 -154.1944893916 0.504E-03 0.2494201642 0.0083137501 3854.2778
|
|
29 -154.1947031135 0.532E-03 0.2506707006 0.0083517583 3984.9454
|
|
31 -154.1947342773 0.497E-03 0.2507801117 0.0083596301 4115.9202
|
|
33 -154.1947152424 0.459E-03 0.2506314544 0.0083576912 4138.0993
|
|
34 -154.1947366199 0.426E-03 0.2507872670 0.0083604618 4311.4762
|
|
36 -154.1947184186 0.404E-03 0.2506610869 0.0083578963 4402.3915
|
|
38 -154.1947766915 0.398E-03 0.2510196558 0.0083671849 4466.1581
|
|
41 -154.1948231108 0.384E-03 0.2515123548 0.0083670096 4591.4031
|
|
42 -154.1947808602 0.377E-03 0.2512512942 0.0083596272 4703.3792
|
|
43 -154.1948471041 0.374E-03 0.2516665009 0.0083705652 4786.3753
|
|
44 -154.1948130437 0.365E-03 0.2515236695 0.0083625859 4827.5556
|
|
45 -154.1948399964 0.357E-03 0.2515946043 0.0083699832 4858.6881
|
|
48 -154.1948153111 0.348E-03 0.2514745773 0.0083644424 4875.4040
|
|
49 -154.1947573998 0.346E-03 0.2511588976 0.0083537074 4956.1825
|
|
50 -154.1947944924 0.342E-03 0.2512999205 0.0083623706 5062.5915
|
|
54 -154.1947040151 0.318E-03 0.2509733519 0.0083411447 5098.0975
|
|
55 -154.1947324338 0.314E-03 0.2510607919 0.0083487758 5107.9406
|
|
56 -154.1946979678 0.315E-03 0.2509026323 0.0083412885 5143.2666
|
|
60 -154.1946727007 0.304E-03 0.2507117820 0.0083379398 5186.7912
|
|
61 -154.1946780913 0.299E-03 0.2507476332 0.0083391018 5201.9621
|
|
62 -154.1947000231 0.295E-03 0.2508034321 0.0083450407 5237.1221
|
|
63 -154.1947252689 0.291E-03 0.2509446451 0.0083496427 5263.7157
|
|
64 -154.1947331876 0.287E-03 0.2510411938 0.0083496830 5266.4608
|
|
65 -154.1947168939 0.284E-03 0.2509306796 0.0083471537 5272.0492
|
|
67 -154.1946949661 0.276E-03 0.2508506556 0.0083414790 5325.0130
|
|
69 -154.1946830128 0.274E-03 0.2507922813 0.0083395799 5366.3971
|
|
71 -154.1947192366 0.271E-03 0.2508804056 0.0083496851 5377.4723
|
|
73 -154.1947450164 0.267E-03 0.2509914618 0.0083555179 5410.0372
|
|
74 -154.1947182344 0.265E-03 0.2508464870 0.0083505318 5435.5812
|
|
75 -154.1947113790 0.262E-03 0.2508300556 0.0083484956 5448.0603
|
|
76 -154.1947317729 0.259E-03 0.2509390274 0.0083525379 5478.5531
|
|
77 -154.1947085143 0.252E-03 0.2507811216 0.0083490720 5495.2362
|
|
78 -154.1946975921 0.248E-03 0.2507662767 0.0083457944 5530.7321
|
|
80 -154.1946752577 0.244E-03 0.2506030685 0.0083426845 5578.4059
|
|
81 -154.1946790028 0.241E-03 0.2506019214 0.0083441861 5595.5523
|
|
82 -154.1947348506 0.245E-03 0.2509643868 0.0083529085 5597.8632
|
|
83 -154.1947622979 0.247E-03 0.2511222233 0.0083580503 5635.2890
|
|
84 -154.1947710619 0.245E-03 0.2511888317 0.0083590371 5652.6821
|
|
85 -154.1947756292 0.242E-03 0.2511744636 0.0083610562 5712.8365
|
|
86 -154.1947657067 0.239E-03 0.2510888715 0.0083602930 5764.4746
|
|
89 -154.1947523928 0.234E-03 0.2509737366 0.0083591360 5791.1620
|
|
92 -154.1947206241 0.229E-03 0.2508639790 0.0083506493 5804.3248
|
|
93 -154.1947390614 0.227E-03 0.2509775450 0.0083533987 5852.2152
|
|
96 -154.1947539915 0.223E-03 0.2510749030 0.0083555787 5913.4202
|
|
97 -154.1947225235 0.218E-03 0.2509088562 0.0083493843 5920.7853
|
|
100 -154.1946901753 0.219E-03 0.2507844683 0.0083413932 5939.7911
|
|
103 -154.1946245313 0.216E-03 0.2504671739 0.0083281714 5956.3202
|
|
104 -154.1946674120 0.218E-03 0.2506969955 0.0083362300 5997.1407
|
|
105 -154.1946542331 0.217E-03 0.2506125699 0.0083342792 6049.5552
|
|
107 -154.1946455105 0.214E-03 0.2505938859 0.0083315236 6058.3531
|
|
110 -154.1946043017 0.210E-03 0.2503359757 0.0083244974 6100.8467
|
|
111 -154.1946274947 0.209E-03 0.2505253305 0.0083273322 6115.1473
|
|
112 -154.1946104494 0.208E-03 0.2504313683 0.0083240104 6128.9581
|
|
113 -154.1946110467 0.207E-03 0.2504242580 0.0083242992 6165.0189
|
|
114 -154.1946273893 0.205E-03 0.2505243803 0.0083270114 6166.3543
|
|
115 -154.1946540594 0.205E-03 0.2506368154 0.0083331166 6168.6106
|
|
117 -154.1946739763 0.203E-03 0.2507065121 0.0083378847 6174.7362
|
|
118 -154.1946625199 0.202E-03 0.2506505081 0.0083355303 6195.8117
|
|
120 -154.1946866365 0.199E-03 0.2508053542 0.0083393295 6220.8325
|
|
121 -154.1946741512 0.198E-03 0.2507330371 0.0083369824 6232.7731
|
|
122 -154.1946423475 0.193E-03 0.2505131770 0.0083327998 6285.4852
|
|
123 -154.1946577022 0.192E-03 0.2506069780 0.0083353504 6292.0155
|
|
124 -154.1946477849 0.190E-03 0.2505357386 0.0083340205 6356.3020
|
|
125 -154.1946481138 0.189E-03 0.2505420097 0.0083337716 6365.3261
|
|
126 -154.1946722252 0.189E-03 0.2506693052 0.0083384403 6408.5132
|
|
127 -154.1946603151 0.188E-03 0.2505809565 0.0083367042 6421.3732
|
|
128 -154.1946981120 0.190E-03 0.2508123603 0.0083431626 6435.1987
|
|
131 -154.1946673035 0.186E-03 0.2506881103 0.0083356273 6464.6504
|
|
134 -154.1946483740 0.184E-03 0.2505390666 0.0083335393 6515.8490
|
|
136 -154.1946625937 0.182E-03 0.2505768222 0.0083372952 6529.4532
|
|
138 -154.1946785784 0.180E-03 0.2506625028 0.0083400871 6580.7872
|
|
141 -154.1947103358 0.177E-03 0.2508366419 0.0083461159 6612.5149
|
|
143 -154.1947386357 0.174E-03 0.2509412423 0.0083530250 6640.4491
|
|
144 -154.1947364671 0.172E-03 0.2509410872 0.0083522136 6646.3138
|
|
146 -154.1947258097 0.170E-03 0.2509130735 0.0083493992 6677.2911
|
|
147 -154.1947279484 0.169E-03 0.2509134212 0.0083502045 6699.5426
|
|
148 -154.1947108778 0.169E-03 0.2508049986 0.0083473884 6734.5392
|
|
149 -154.1946872752 0.169E-03 0.2506791453 0.0083425631 6757.9313
|
|
152 -154.1946939647 0.166E-03 0.2507106526 0.0083440579 6768.8701
|
|
153 -154.1946732467 0.166E-03 0.2505940416 0.0083402589 6810.4591
|
|
154 -154.1946988184 0.167E-03 0.2507324410 0.0083451271 6833.5361
|
|
155 -154.1946978144 0.166E-03 0.2507416117 0.0083447436 6870.5872
|
|
156 -154.1947066295 0.164E-03 0.2507880065 0.0083463550 6913.5571
|
|
160 -154.1947182246 0.161E-03 0.2508619066 0.0083479157 6930.2250
|
|
162 -154.1947155785 0.157E-03 0.2508994491 0.0083457939 6940.4655
|
|
163 -154.1947006763 0.157E-03 0.2507988668 0.0083435372 6977.1967
|
|
168 -154.1947498944 0.153E-03 0.2510530954 0.0083533202 7009.5393
|
|
169 -154.1947487502 0.152E-03 0.2510518174 0.0083529913 7034.5861
|
|
170 -154.1947354602 0.152E-03 0.2509648024 0.0083508542 7057.4593
|
|
171 -154.1947208961 0.152E-03 0.2508610690 0.0083488504 7107.0980
|
|
174 -154.1947297040 0.151E-03 0.2509422143 0.0083494195 7179.6883
|
|
175 -154.1947163457 0.151E-03 0.2508500217 0.0083474647 7223.6605
|
|
181 -154.1946969332 0.143E-03 0.2507836817 0.0083429577 7248.7933
|
|
182 -154.1946848199 0.143E-03 0.2507077380 0.0083409746 7265.1341
|
|
186 -154.1946718838 0.141E-03 0.2506503834 0.0083381445 7292.2565
|
|
188 -154.1946435769 0.141E-03 0.2505094854 0.0083326379 7332.7595
|
|
191 -154.1946649946 0.139E-03 0.2506154743 0.0083369057 7336.6141
|
|
192 -154.1946731605 0.139E-03 0.2506429290 0.0083389304 7344.7978
|
|
193 -154.1946810165 0.138E-03 0.2506884371 0.0083403747 7380.3698
|
|
194 -154.1946820375 0.138E-03 0.2506968190 0.0083405037 7394.0382
|
|
195 -154.1946732726 0.137E-03 0.2506529113 0.0083388130 7415.6864
|
|
197 -154.1946692744 0.136E-03 0.2506023333 0.0083387721 7431.3960
|
|
198 -154.1946652305 0.135E-03 0.2505807887 0.0083379280 7443.8882
|
|
199 -154.1946703432 0.135E-03 0.2506091176 0.0083389026 7452.7511
|
|
202 -154.1946366223 0.133E-03 0.2504001093 0.0083333820 7469.9508
|
|
203 -154.1946403882 0.133E-03 0.2504069696 0.0083344182 7513.3416
|
|
207 -154.1947058303 0.136E-03 0.2508161060 0.0083454082 7516.3314
|
|
208 -154.1947054801 0.136E-03 0.2508064539 0.0083455323 7525.7150
|
|
210 -154.1946964391 0.134E-03 0.2507534590 0.0083438498 7589.2524
|
|
216 -154.1947026826 0.130E-03 0.2507768079 0.0083452941 7616.2120
|
|
217 -154.1946983562 0.129E-03 0.2507380426 0.0083449140 7626.0859
|
|
218 -154.1946869463 0.129E-03 0.2506709137 0.0083428481 7659.2177
|
|
221 -154.1946756088 0.128E-03 0.2506181761 0.0083405662 7668.5882
|
|
222 -154.1946787106 0.127E-03 0.2506346376 0.0083411628 7726.2647
|
|
228 -154.1947014280 0.125E-03 0.2507411040 0.0083458178 7744.3341
|
|
229 -154.1946974599 0.125E-03 0.2507134388 0.0083451991 7755.2948
|
|
230 -154.1947056790 0.125E-03 0.2507662960 0.0083465206 7759.8821
|
|
231 -154.1947076964 0.124E-03 0.2507817846 0.0083468190 7836.0592
|
|
241 -154.1947094594 0.120E-03 0.2508158032 0.0083464246 7838.6061
|
|
242 -154.1947128278 0.120E-03 0.2508356264 0.0083469547 7841.3400
|
|
245 -154.1946958558 0.119E-03 0.2507335760 0.0083440951 7872.2045
|
|
247 -154.1946989863 0.119E-03 0.2507505930 0.0083446449 7889.5753
|
|
248 -154.1947079719 0.119E-03 0.2507998878 0.0083463311 7942.6561
|
|
253 -154.1946838509 0.118E-03 0.2506424947 0.0083425867 7944.6698
|
|
254 -154.1946760881 0.118E-03 0.2506027309 0.0083411149 7959.0784
|
|
255 -154.1946771113 0.117E-03 0.2506078013 0.0083413085 7994.1938
|
|
257 -154.1946828213 0.116E-03 0.2506540627 0.0083418793 8013.5745
|
|
258 -154.1946842332 0.116E-03 0.2506550553 0.0083423038 8047.0446
|
|
259 -154.1946806859 0.115E-03 0.2506322931 0.0083417371 8067.3955
|
|
264 -154.1946606166 0.114E-03 0.2504863904 0.0083389137 8104.0086
|
|
265 -154.1946638581 0.114E-03 0.2505115948 0.0083393719 8124.5188
|
|
267 -154.1946739635 0.114E-03 0.2505839452 0.0083407771 8141.7198
|
|
268 -154.1946770403 0.114E-03 0.2505945108 0.0083415119 8158.3811
|
|
272 -154.1946864483 0.112E-03 0.2506361660 0.0083434567 8181.1628
|
|
275 -154.1946901029 0.111E-03 0.2506450797 0.0083444496 8206.6831
|
|
276 -154.1946900718 0.111E-03 0.2506489052 0.0083444191 8209.1893
|
|
277 -154.1946827204 0.111E-03 0.2506011650 0.0083431889 8222.4764
|
|
280 -154.1946788136 0.110E-03 0.2505710614 0.0083426421 8234.3191
|
|
281 -154.1946769918 0.109E-03 0.2505584523 0.0083424015 8268.8112
|
|
284 -154.1946856196 0.109E-03 0.2506290863 0.0083433910 8284.6240
|
|
287 -154.1946787989 0.108E-03 0.2505916235 0.0083421268 8308.1262
|
|
288 -154.1946763966 0.107E-03 0.2505832635 0.0083415826 8334.8164
|
|
294 -154.1946761735 0.105E-03 0.2506111359 0.0083407471 8374.2395
|
|
297 -154.1946748206 0.104E-03 0.2505916289 0.0083408245 8409.1273
|
|
300 -154.1946718321 0.103E-03 0.2505796348 0.0083401242 8420.0233
|
|
303 -154.1946625926 0.103E-03 0.2505235089 0.0083385293 8433.7703
|
|
305 -154.1946626373 0.102E-03 0.2505215075 0.0083385961 8473.5227
|
|
306 -154.1946611229 0.102E-03 0.2505144606 0.0083382549 8485.8572
|
|
310 -154.1946779173 0.101E-03 0.2506281254 0.0083407417 8494.5282
|
|
312 -154.1946838984 0.100E-03 0.2506525888 0.0083421034 8554.8683
|
|
319 -154.1946838745 0.990E-04 0.2506480803 0.0083422509 8564.1391
|
|
320 -154.1946801668 0.988E-04 0.2506234635 0.0083416496 8587.6171
|
|
325 -154.1946693660 0.980E-04 0.2505513308 0.0083400553 8612.0950
|
|
328 -154.1946916758 0.968E-04 0.2506849937 0.0083439550 8634.1050
|
|
330 -154.1947011887 0.967E-04 0.2507359592 0.0083457156 8636.6985
|
|
331 -154.1947039547 0.964E-04 0.2507565014 0.0083460582 8652.0626
|
|
335 -154.1947263597 0.971E-04 0.2509021552 0.0083495192 8687.4199
|
|
342 -154.1947314743 0.963E-04 0.2509259636 0.0083506124 8709.2176
|
|
343 -154.1947231702 0.964E-04 0.2508791669 0.0083490833 8736.7053
|
|
346 -154.1946859147 0.950E-04 0.2506655518 0.0083423028 8769.0136
|
|
351 -154.1947281282 0.978E-04 0.2508970811 0.0083501014 8796.1610
|
|
359 -154.1947283960 0.966E-04 0.2508752932 0.0083508341 8840.9195
|
|
361 -154.1947379000 0.967E-04 0.2509306269 0.0083525021 8851.9309
|
|
363 -154.1947404854 0.962E-04 0.2509504489 0.0083528105 8855.3808
|
|
364 -154.1947503238 0.964E-04 0.2509932193 0.0083549467 8880.0192
|
|
371 -154.1947462563 0.950E-04 0.2509577188 0.0083545015 8887.9331
|
|
372 -154.1947417874 0.948E-04 0.2509320720 0.0083536783 8899.4535
|
|
374 -154.1947345049 0.945E-04 0.2508942554 0.0083522777 8927.8597
|
|
379 -154.1947266411 0.936E-04 0.2508557660 0.0083507161 8936.0677
|
|
380 -154.1947295922 0.934E-04 0.2508710756 0.0083512970 8943.7570
|
|
381 -154.1947232563 0.933E-04 0.2508366627 0.0083501116 8963.7425
|
|
384 -154.1947201159 0.927E-04 0.2508306994 0.0083493085 8970.7707
|
|
386 -154.1947175250 0.922E-04 0.2508088855 0.0083490623 9011.7258
|
|
388 -154.1947102612 0.920E-04 0.2507760524 0.0083474938 9030.6000
|
|
393 -154.1947082596 0.910E-04 0.2507899167 0.0083464234 9040.4559
|
|
395 -154.1947038964 0.906E-04 0.2507672206 0.0083455660 9048.5802
|
|
402 -154.1947220400 0.899E-04 0.2508688009 0.0083488575 9061.9481
|
|
404 -154.1947278237 0.895E-04 0.2509048411 0.0083498081 9113.4079
|
|
407 -154.1947254054 0.889E-04 0.2508856418 0.0083494936 9132.0815
|
|
408 -154.1947263895 0.887E-04 0.2508999716 0.0083494507 9211.6323
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 38.087528 GB ] [ VIRT MEM : 50.193974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 107471.064411 s ] [ CPU TIME: 7399027.255470 s ] <<<<< ..
|
|
|
|
* Number of generators 29744841
|
|
|
|
.. >>>>> [ RES MEM : 38.087528 GB ] [ VIRT MEM : 50.193974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 107471.125951 s ] [ CPU TIME: 7399027.316805 s ] <<<<< ..
|
|
|
|
* Number of selectors 29744841
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 30054400
|
|
* Number of fragmented tasks 8458
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 23.92220782514661
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1355178025 0.115E-02 0.2519245246 0.0086055111 1231.3542
|
|
4 -154.1352193902 0.892E-03 0.2498807573 0.0085551921 1499.0899
|
|
5 -154.1352493541 0.647E-03 0.2507125527 0.0085383246 1729.0059
|
|
6 -154.1352017136 0.524E-03 0.2504644629 0.0085249098 1965.3128
|
|
7 -154.1355501476 0.570E-03 0.2521072509 0.0085963879 2138.0419
|
|
8 -154.1357955586 0.535E-03 0.2538361387 0.0086308869 2359.9898
|
|
9 -154.1356387473 0.493E-03 0.2529947270 0.0086014672 2531.5984
|
|
10 -154.1355259688 0.458E-03 0.2522515039 0.0085834192 2561.5934
|
|
12 -154.1355847985 0.414E-03 0.2528275667 0.0085881189 2754.8709
|
|
14 -154.1357269397 0.349E-03 0.2534842813 0.0086208753 2923.8661
|
|
15 -154.1356699495 0.329E-03 0.2531211822 0.0086107191 3043.2945
|
|
18 -154.1353231506 0.400E-03 0.2511036205 0.0085493138 3163.7268
|
|
19 -154.1353044973 0.376E-03 0.2508439908 0.0085518765 3330.1599
|
|
20 -154.1354685292 0.394E-03 0.2516667570 0.0085845288 3419.9238
|
|
21 -154.1356885078 0.436E-03 0.2531469891 0.0086180868 3456.9328
|
|
22 -154.1357956416 0.412E-03 0.2535996735 0.0086426372 3484.2030
|
|
23 -154.1357196961 0.401E-03 0.2531802344 0.0086293634 3500.2540
|
|
24 -154.1356147549 0.398E-03 0.2525598868 0.0086107122 3606.3480
|
|
25 -154.1357010850 0.411E-03 0.2531633004 0.0086231961 3685.1647
|
|
27 -154.1357062378 0.382E-03 0.2532289137 0.0086232994 3815.9070
|
|
28 -154.1357459689 0.370E-03 0.2533669451 0.0086334071 3913.8994
|
|
29 -154.1358204338 0.365E-03 0.2539239527 0.0086428743 4077.3128
|
|
30 -154.1358612776 0.355E-03 0.2541754085 0.0086494191 4136.4409
|
|
31 -154.1358430823 0.335E-03 0.2540078688 0.0086480681 4165.6702
|
|
32 -154.1359374451 0.338E-03 0.2545218375 0.0086655701 4370.8019
|
|
34 -154.1357947176 0.335E-03 0.2536489257 0.0086418477 4507.9500
|
|
35 -154.1356902698 0.321E-03 0.2530807109 0.0086225529 4520.3145
|
|
37 -154.1358129317 0.314E-03 0.2538311009 0.0086430688 4535.6611
|
|
38 -154.1358204753 0.306E-03 0.2538767724 0.0086441158 4583.0461
|
|
39 -154.1358730310 0.302E-03 0.2542272747 0.0086515986 4625.8478
|
|
40 -154.1359214374 0.298E-03 0.2545532107 0.0086584967 4656.4279
|
|
41 -154.1358644430 0.297E-03 0.2542306720 0.0086486871 4782.0734
|
|
42 -154.1358294342 0.287E-03 0.2541671062 0.0086378662 4825.6782
|
|
43 -154.1359246461 0.296E-03 0.2547099290 0.0086551192 4925.3948
|
|
44 -154.1359362565 0.290E-03 0.2547633304 0.0086573826 5032.4908
|
|
47 -154.1360588678 0.272E-03 0.2554223645 0.0086819029 5102.2492
|
|
49 -154.1360523277 0.261E-03 0.2554408070 0.0086793958 5150.2762
|
|
50 -154.1359847200 0.261E-03 0.2550556137 0.0086678262 5215.0176
|
|
51 -154.1359939320 0.256E-03 0.2550704985 0.0086704497 5229.1390
|
|
52 -154.1360113451 0.251E-03 0.2551755143 0.0086730475 5328.4039
|
|
53 -154.1360431931 0.248E-03 0.2553041325 0.0086804852 5344.0969
|
|
55 -154.1360103905 0.252E-03 0.2551299589 0.0086731636 5385.0408
|
|
58 -154.1359589709 0.244E-03 0.2548931148 0.0086632780 5509.8854
|
|
62 -154.1359766271 0.242E-03 0.2550088618 0.0086665019 5512.0899
|
|
63 -154.1359777482 0.238E-03 0.2550194211 0.0086662390 5523.6523
|
|
67 -154.1361472705 0.234E-03 0.2559852566 0.0086965975 5589.6030
|
|
70 -154.1361657044 0.226E-03 0.2560293996 0.0087016143 5593.2645
|
|
71 -154.1361676396 0.222E-03 0.2560121403 0.0087026496 5665.0084
|
|
74 -154.1361043749 0.216E-03 0.2557391761 0.0086888606 5680.2571
|
|
75 -154.1361442485 0.217E-03 0.2559306407 0.0086968125 5757.5527
|
|
78 -154.1361415105 0.210E-03 0.2558612205 0.0086980814 5786.6036
|
|
80 -154.1361436030 0.204E-03 0.2558451217 0.0086992950 5829.6146
|
|
82 -154.1362349974 0.209E-03 0.2563186114 0.0087168921 5898.0719
|
|
85 -154.1362479931 0.209E-03 0.2564297146 0.0087180420 5922.4522
|
|
86 -154.1362576757 0.207E-03 0.2564650220 0.0087202048 5951.5973
|
|
87 -154.1362290295 0.206E-03 0.2562696580 0.0087157756 5992.0155
|
|
89 -154.1362843011 0.208E-03 0.2565520690 0.0087264889 6019.4938
|
|
91 -154.1362464991 0.208E-03 0.2563767728 0.0087186893 6066.3086
|
|
92 -154.1362377875 0.206E-03 0.2563336201 0.0087170314 6121.2144
|
|
96 -154.1361853749 0.201E-03 0.2559729307 0.0087093864 6152.8745
|
|
97 -154.1361760403 0.200E-03 0.2559214365 0.0087076005 6199.5477
|
|
98 -154.1361894273 0.199E-03 0.2559997163 0.0087099065 6208.7773
|
|
103 -154.1361742187 0.192E-03 0.2559112034 0.0087070674 6271.9988
|
|
104 -154.1361618563 0.191E-03 0.2558130097 0.0087054842 6300.5937
|
|
105 -154.1362077008 0.191E-03 0.2560478342 0.0087143738 6347.0216
|
|
109 -154.1362365552 0.187E-03 0.2561864493 0.0087202849 6354.8291
|
|
110 -154.1362447833 0.186E-03 0.2562110811 0.0087227449 6367.8884
|
|
111 -154.1362709876 0.186E-03 0.2563659919 0.0087273192 6414.9225
|
|
113 -154.1362301616 0.185E-03 0.2561429591 0.0087195864 6462.2534
|
|
117 -154.1362293854 0.185E-03 0.2562294702 0.0087164369 6519.3478
|
|
118 -154.1362338762 0.183E-03 0.2562017667 0.0087188882 6522.6370
|
|
119 -154.1362706282 0.185E-03 0.2564811236 0.0087233910 6549.4911
|
|
120 -154.1362757075 0.184E-03 0.2564949665 0.0087246682 6597.9929
|
|
122 -154.1362679912 0.182E-03 0.2564465452 0.0087235072 6644.1483
|
|
124 -154.1361810540 0.182E-03 0.2559772414 0.0087068450 6705.5789
|
|
125 -154.1361580517 0.182E-03 0.2558482431 0.0087025081 6731.2674
|
|
126 -154.1361691416 0.181E-03 0.2559391944 0.0087037821 6748.9097
|
|
127 -154.1361489464 0.181E-03 0.2558132833 0.0087003708 6757.5720
|
|
128 -154.1361450364 0.179E-03 0.2557962137 0.0086995935 6781.1990
|
|
129 -154.1360833418 0.175E-03 0.2553584171 0.0086913297 6782.3637
|
|
131 -154.1360784622 0.174E-03 0.2553053582 0.0086909876 6831.9857
|
|
134 -154.1361011616 0.170E-03 0.2554561304 0.0086944918 6848.9728
|
|
135 -154.1360990155 0.168E-03 0.2554711573 0.0086934872 6852.9776
|
|
136 -154.1361040172 0.167E-03 0.2554826594 0.0086947571 6889.3944
|
|
138 -154.1361327883 0.173E-03 0.2556891740 0.0086985933 6906.4061
|
|
139 -154.1361301401 0.172E-03 0.2556615600 0.0086983532 6941.5278
|
|
142 -154.1361689912 0.172E-03 0.2558618825 0.0087060735 6990.9864
|
|
143 -154.1361885673 0.172E-03 0.2559960100 0.0087089756 6994.2868
|
|
144 -154.1361898423 0.171E-03 0.2560056228 0.0087091995 7018.1951
|
|
145 -154.1362042368 0.171E-03 0.2560739426 0.0087120487 7061.6290
|
|
146 -154.1361816162 0.171E-03 0.2559638352 0.0087073571 7076.3616
|
|
147 -154.1361714858 0.170E-03 0.2558926210 0.0087060412 7091.4702
|
|
149 -154.1361611642 0.168E-03 0.2558009207 0.0087050692 7126.0080
|
|
151 -154.1361720145 0.168E-03 0.2558551091 0.0087072199 7174.1720
|
|
153 -154.1361417482 0.167E-03 0.2556892756 0.0087014169 7220.6473
|
|
155 -154.1361644210 0.165E-03 0.2558129503 0.0087053863 7241.0075
|
|
156 -154.1361373231 0.166E-03 0.2556723303 0.0087001137 7318.0624
|
|
160 -154.1361217875 0.163E-03 0.2556215669 0.0086960864 7354.8613
|
|
163 -154.1360917163 0.161E-03 0.2554606496 0.0086905535 7370.9813
|
|
165 -154.1361317681 0.165E-03 0.2556557149 0.0086988658 7402.7468
|
|
167 -154.1361338626 0.163E-03 0.2556759558 0.0086989328 7446.2419
|
|
168 -154.1361121828 0.164E-03 0.2555259257 0.0086958903 7460.5761
|
|
169 -154.1361215264 0.163E-03 0.2555972845 0.0086970137 7476.4155
|
|
170 -154.1361235109 0.162E-03 0.2556197756 0.0086970717 7498.7669
|
|
171 -154.1361180544 0.159E-03 0.2555814391 0.0086963878 7559.8604
|
|
175 -154.1361423571 0.158E-03 0.2557525906 0.0087000483 7603.6367
|
|
176 -154.1361377390 0.157E-03 0.2557129527 0.0086994960 7613.5769
|
|
177 -154.1361468269 0.156E-03 0.2557857583 0.0087005834 7614.9592
|
|
181 -154.1361648716 0.155E-03 0.2558714764 0.0087043495 7651.6350
|
|
182 -154.1361621763 0.154E-03 0.2558378095 0.0087043927 7696.7407
|
|
186 -154.1361471199 0.154E-03 0.2557332033 0.0087020241 7708.8045
|
|
187 -154.1361563933 0.154E-03 0.2558023179 0.0087032266 7718.2022
|
|
188 -154.1361619243 0.153E-03 0.2558419309 0.0087039723 7735.7887
|
|
190 -154.1361680501 0.152E-03 0.2558870466 0.0087046768 7737.3237
|
|
191 -154.1361833011 0.152E-03 0.2559569627 0.0087078683 7748.6318
|
|
192 -154.1361791673 0.151E-03 0.2559352945 0.0087070868 7774.7038
|
|
193 -154.1362047377 0.153E-03 0.2560737433 0.0087118292 7786.8065
|
|
194 -154.1362107152 0.152E-03 0.2561051214 0.0087131162 7843.6317
|
|
197 -154.1362213893 0.152E-03 0.2561863370 0.0087145420 7857.4583
|
|
201 -154.1362374304 0.150E-03 0.2562752219 0.0087174511 7872.2355
|
|
202 -154.1362322275 0.150E-03 0.2562471376 0.0087164704 7886.2564
|
|
203 -154.1362183414 0.150E-03 0.2561656012 0.0087141201 7900.0888
|
|
205 -154.1362044689 0.148E-03 0.2560919012 0.0087113496 7902.6179
|
|
206 -154.1362043238 0.148E-03 0.2560989709 0.0087111321 7924.4908
|
|
207 -154.1362065284 0.147E-03 0.2561125613 0.0087114494 7930.1152
|
|
209 -154.1362241892 0.146E-03 0.2562183316 0.0087144571 7937.9499
|
|
210 -154.1362169523 0.146E-03 0.2561777869 0.0087131021 7955.8511
|
|
211 -154.1362239424 0.145E-03 0.2562061497 0.0087145338 7960.1642
|
|
212 -154.1362177195 0.145E-03 0.2561879528 0.0087129730 7970.1288
|
|
215 -154.1362132575 0.143E-03 0.2561672199 0.0087122341 8002.8221
|
|
216 -154.1362260468 0.143E-03 0.2562382035 0.0087146365 8043.2558
|
|
218 -154.1362332172 0.142E-03 0.2562606694 0.0087164082 8069.7741
|
|
221 -154.1362317947 0.141E-03 0.2562447822 0.0087163856 8079.9211
|
|
223 -154.1362295762 0.140E-03 0.2562376078 0.0087158286 8097.2533
|
|
224 -154.1362328304 0.139E-03 0.2562489541 0.0087165618 8130.8011
|
|
228 -154.1362260394 0.138E-03 0.2562089306 0.0087155768 8176.3796
|
|
229 -154.1362343372 0.138E-03 0.2562618630 0.0087169268 8202.4322
|
|
230 -154.1362174315 0.138E-03 0.2561668853 0.0087138361 8203.7242
|
|
231 -154.1362226317 0.138E-03 0.2562051632 0.0087145464 8214.3602
|
|
232 -154.1362033319 0.136E-03 0.2561212971 0.0087102262 8265.0656
|
|
239 -154.1362071316 0.134E-03 0.2561256792 0.0087113724 8282.0758
|
|
242 -154.1361728632 0.134E-03 0.2559147083 0.0087056567 8298.7989
|
|
244 -154.1361779572 0.133E-03 0.2559596222 0.0087061667 8320.6550
|
|
245 -154.1361535948 0.133E-03 0.2558274564 0.0087016396 8372.0699
|
|
247 -154.1361545900 0.133E-03 0.2558285392 0.0087019244 8423.0460
|
|
253 -154.1361351910 0.131E-03 0.2557119398 0.0086984989 8427.3565
|
|
255 -154.1361222502 0.130E-03 0.2556559665 0.0086957591 8437.7471
|
|
256 -154.1361166145 0.130E-03 0.2556411155 0.0086943160 8460.9154
|
|
259 -154.1361172324 0.129E-03 0.2556478798 0.0086941279 8498.6880
|
|
261 -154.1361374729 0.129E-03 0.2557636365 0.0086978373 8506.1549
|
|
263 -154.1361189300 0.128E-03 0.2556533752 0.0086946339 8554.8498
|
|
266 -154.1361137166 0.127E-03 0.2556274355 0.0086937136 8564.9793
|
|
267 -154.1361104960 0.127E-03 0.2556119933 0.0086930269 8589.3509
|
|
268 -154.1361014732 0.127E-03 0.2555651787 0.0086912666 8616.9221
|
|
271 -154.1361029195 0.126E-03 0.2555766429 0.0086913872 8625.2172
|
|
272 -154.1360987626 0.126E-03 0.2555433460 0.0086908848 8673.0639
|
|
277 -154.1360993454 0.126E-03 0.2555061762 0.0086922467 8728.0246
|
|
287 -154.1360752202 0.124E-03 0.2553583960 0.0086882212 8798.3402
|
|
292 -154.1360864693 0.122E-03 0.2554233064 0.0086901942 8822.8299
|
|
296 -154.1361248103 0.121E-03 0.2556205049 0.0086978767 8855.6341
|
|
299 -154.1361457026 0.120E-03 0.2557440421 0.0087016169 8907.5201
|
|
305 -154.1361461990 0.118E-03 0.2557548421 0.0087014688 8918.4679
|
|
307 -154.1361348302 0.118E-03 0.2556886043 0.0086995040 8929.0469
|
|
308 -154.1361382999 0.117E-03 0.2557176378 0.0086999193 8963.3429
|
|
310 -154.1361336900 0.116E-03 0.2556931732 0.0086990407 8973.2350
|
|
311 -154.1361314513 0.116E-03 0.2556792823 0.0086986508 8977.6780
|
|
312 -154.1361222160 0.116E-03 0.2556330110 0.0086968357 9009.0770
|
|
313 -154.1361192892 0.116E-03 0.2556042426 0.0086966479 9032.7279
|
|
316 -154.1361418703 0.115E-03 0.2557469346 0.0087002769 9035.1393
|
|
319 -154.1361395190 0.114E-03 0.2557401230 0.0086995993 9041.5137
|
|
320 -154.1361410202 0.114E-03 0.2557482891 0.0086998723 9059.1050
|
|
325 -154.1361493765 0.113E-03 0.2557909969 0.0087014578 9107.7009
|
|
328 -154.1361411312 0.112E-03 0.2557599157 0.0086995638 9113.7041
|
|
329 -154.1361382180 0.111E-03 0.2557424637 0.0086991201 9161.8283
|
|
333 -154.1361432190 0.111E-03 0.2557871522 0.0086994992 9188.8756
|
|
335 -154.1361295856 0.110E-03 0.2557065167 0.0086971426 9192.9750
|
|
343 -154.1361135302 0.109E-03 0.2556085269 0.0086945006 9232.3999
|
|
346 -154.1361141128 0.108E-03 0.2556191693 0.0086944932 9243.5717
|
|
349 -154.1361207022 0.107E-03 0.2556454650 0.0086959565 9269.0350
|
|
350 -154.1361252592 0.107E-03 0.2556595917 0.0086971235 9296.5155
|
|
357 -154.1361386333 0.105E-03 0.2557474543 0.0086992809 9326.8859
|
|
359 -154.1361456838 0.105E-03 0.2557941165 0.0087003571 9337.7961
|
|
361 -154.1361455422 0.105E-03 0.2557891529 0.0087004501 9339.1421
|
|
363 -154.1361400395 0.104E-03 0.2557444367 0.0086997993 9385.2169
|
|
371 -154.1361185385 0.103E-03 0.2556179876 0.0086960263 9433.9939
|
|
374 -154.1361186120 0.102E-03 0.2556262932 0.0086957607 9448.3169
|
|
378 -154.1361082285 0.101E-03 0.2555850014 0.0086934538 9466.0090
|
|
379 -154.1361072353 0.101E-03 0.2555815878 0.0086931922 9470.5489
|
|
380 -154.1361099377 0.101E-03 0.2555950691 0.0086936921 9472.3186
|
|
382 -154.1361142171 0.100E-03 0.2556174793 0.0086945527 9493.9420
|
|
384 -154.1361256785 0.100E-03 0.2556813725 0.0086967366 9506.2069
|
|
386 -154.1361481973 0.101E-03 0.2557942541 0.0087012337 9513.3514
|
|
387 -154.1361439874 0.101E-03 0.2557618841 0.0087007337 9547.8319
|
|
392 -154.1361304704 0.100E-03 0.2556765325 0.0086985111 9572.8089
|
|
395 -154.1361318321 0.993E-04 0.2556709671 0.0086991929 9601.3262
|
|
402 -154.1361429955 0.979E-04 0.2557660566 0.0087003736 9608.3338
|
|
403 -154.1361395555 0.978E-04 0.2557487964 0.0086996725 9674.8226
|
|
406 -154.1361445898 0.980E-04 0.2557842227 0.0087003781 9684.3838
|
|
418 -154.1361703639 0.961E-04 0.2559287924 0.0087051790 9730.7057
|
|
424 -154.1361801109 0.951E-04 0.2559762587 0.0087072991 9732.3345
|
|
425 -154.1361796014 0.949E-04 0.2559763780 0.0087071168 9756.1062
|
|
427 -154.1361723455 0.946E-04 0.2559398330 0.0087056844 9758.6610
|
|
430 -154.1361741975 0.942E-04 0.2559399103 0.0087062927 9765.2119
|
|
432 -154.1361580143 0.944E-04 0.2558442034 0.0087034375 9823.0429
|
|
441 -154.1361557706 0.928E-04 0.2558460657 0.0087026558 9828.8107
|
|
442 -154.1361417348 0.923E-04 0.2557645402 0.0087001479 9860.8933
|
|
446 -154.1361480745 0.925E-04 0.2558044347 0.0087011599 9917.9917
|
|
459 -154.1361616228 0.911E-04 0.2558608062 0.0087041802 9920.4528
|
|
460 -154.1361521178 0.914E-04 0.2558096361 0.0087023964 9995.6460
|
|
481 -154.1361484316 0.889E-04 0.2557614887 0.0087023224 10011.0657
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 36.651390 GB ] [ VIRT MEM : 47.628372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 117628.041051 s ] [ CPU TIME: 8109746.221374 s ] <<<<< ..
|
|
|
|
* Number of generators 28783490
|
|
|
|
.. >>>>> [ RES MEM : 36.651390 GB ] [ VIRT MEM : 47.628372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 117628.100533 s ] [ CPU TIME: 8109746.280655 s ] <<<<< ..
|
|
|
|
* Number of selectors 28783490
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 29035523
|
|
* Number of fragmented tasks 6641
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 23.85319595150650
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1178373875 0.122E-02 0.2747645545 0.0095280182 1179.3164
|
|
4 -154.1177089446 0.849E-03 0.2737014679 0.0095117510 1457.2944
|
|
5 -154.1176815941 0.647E-03 0.2726710660 0.0095404937 1528.7602
|
|
6 -154.1178221240 0.529E-03 0.2737243659 0.0095571877 1698.1362
|
|
7 -154.1182652661 0.647E-03 0.2759985953 0.0096446676 1874.6564
|
|
8 -154.1181271930 0.584E-03 0.2754323751 0.0096153685 2003.0083
|
|
9 -154.1176125520 0.741E-03 0.2719830468 0.0095368155 2239.2109
|
|
12 -154.1174096525 0.559E-03 0.2707665673 0.0094998522 2379.2294
|
|
14 -154.1173516767 0.510E-03 0.2705623549 0.0094833996 2469.3153
|
|
15 -154.1172172390 0.496E-03 0.2698258811 0.0094567443 2580.0450
|
|
18 -154.1168575646 0.485E-03 0.2675236054 0.0093991946 2673.1206
|
|
19 -154.1168334234 0.459E-03 0.2674064038 0.0093952555 2772.0973
|
|
20 -154.1168161708 0.435E-03 0.2675122497 0.0093864217 2849.8372
|
|
23 -154.1166614541 0.397E-03 0.2669303639 0.0093517999 2919.3863
|
|
24 -154.1166460428 0.380E-03 0.2667586157 0.0093512647 3017.9092
|
|
26 -154.1164787912 0.373E-03 0.2660393480 0.0093162668 3039.7672
|
|
27 -154.1165613321 0.368E-03 0.2665432835 0.0093296374 3135.0062
|
|
28 -154.1165858156 0.356E-03 0.2668513236 0.0093287745 3264.7457
|
|
29 -154.1165454119 0.349E-03 0.2666804286 0.0093197196 3266.0854
|
|
30 -154.1165496381 0.337E-03 0.2668235503 0.0093164994 3338.8604
|
|
32 -154.1163825884 0.341E-03 0.2659190324 0.0092852899 3403.9178
|
|
33 -154.1163536616 0.341E-03 0.2656766402 0.0092824498 3479.9592
|
|
34 -154.1163443364 0.331E-03 0.2656073386 0.0092808613 3512.6833
|
|
35 -154.1163383100 0.325E-03 0.2655309049 0.0092806833 3542.9682
|
|
36 -154.1162279038 0.334E-03 0.2648703386 0.0092610042 3624.6261
|
|
38 -154.1164082907 0.350E-03 0.2658757439 0.0092938890 3637.2973
|
|
39 -154.1164289662 0.337E-03 0.2659864635 0.0092980443 3677.9320
|
|
41 -154.1166405889 0.353E-03 0.2670445404 0.0093409970 3762.9923
|
|
43 -154.1166040477 0.340E-03 0.2667532205 0.0093372272 3836.7775
|
|
44 -154.1166652742 0.334E-03 0.2670592223 0.0093493969 3855.0339
|
|
45 -154.1166284237 0.325E-03 0.2668294386 0.0093438962 3918.7662
|
|
47 -154.1166332934 0.316E-03 0.2668194942 0.0093462986 3947.1045
|
|
48 -154.1165536806 0.307E-03 0.2663912784 0.0093311199 3954.4412
|
|
49 -154.1166065666 0.304E-03 0.2666312660 0.0093427147 3960.1597
|
|
50 -154.1167426241 0.328E-03 0.2673167208 0.0093704526 3994.9622
|
|
53 -154.1168466789 0.315E-03 0.2679875927 0.0093860970 3995.9636
|
|
54 -154.1168483214 0.308E-03 0.2679911722 0.0093863803 4041.3266
|
|
55 -154.1168159324 0.304E-03 0.2677758059 0.0093812322 4065.9340
|
|
58 -154.1168463869 0.288E-03 0.2680036814 0.0093844395 4119.7382
|
|
62 -154.1169619569 0.292E-03 0.2686307510 0.0094066416 4128.9702
|
|
63 -154.1169853750 0.289E-03 0.2688244195 0.0094096533 4140.6659
|
|
64 -154.1169159001 0.292E-03 0.2684190661 0.0093975210 4144.8240
|
|
65 -154.1168802934 0.290E-03 0.2682093807 0.0093915326 4194.3713
|
|
68 -154.1168644676 0.285E-03 0.2680836482 0.0093896523 4195.8830
|
|
69 -154.1168748565 0.281E-03 0.2680866179 0.0093935056 4230.0688
|
|
71 -154.1168720589 0.273E-03 0.2680738307 0.0093928729 4233.8339
|
|
73 -154.1168671327 0.272E-03 0.2680285676 0.0093920817 4263.4996
|
|
74 -154.1168653268 0.268E-03 0.2680607502 0.0093905793 4296.1170
|
|
75 -154.1168371348 0.268E-03 0.2679437036 0.0093840875 4322.0383
|
|
76 -154.1168554405 0.265E-03 0.2680921816 0.0093862361 4350.9392
|
|
78 -154.1168992276 0.262E-03 0.2683386444 0.0093942162 4372.7314
|
|
80 -154.1169145088 0.256E-03 0.2685307041 0.0093935006 4384.1292
|
|
81 -154.1168974685 0.254E-03 0.2684657740 0.0093894433 4412.8717
|
|
83 -154.1169348733 0.249E-03 0.2686132197 0.0093979924 4440.0102
|
|
85 -154.1169499792 0.243E-03 0.2687892697 0.0093983496 4449.3847
|
|
86 -154.1169829943 0.242E-03 0.2689502313 0.0094049142 4461.4898
|
|
87 -154.1169668599 0.240E-03 0.2688743836 0.0094015639 4508.7914
|
|
89 -154.1170031854 0.236E-03 0.2690873253 0.0094076776 4532.5224
|
|
91 -154.1169953513 0.233E-03 0.2690719933 0.0094053267 4555.0451
|
|
92 -154.1169513738 0.229E-03 0.2687766434 0.0093991129 4617.4533
|
|
97 -154.1169210705 0.221E-03 0.2685612837 0.0093945369 4621.3872
|
|
100 -154.1169675928 0.217E-03 0.2688338451 0.0094025005 4624.4755
|
|
101 -154.1169709768 0.215E-03 0.2688429982 0.0094035404 4639.8435
|
|
103 -154.1169669344 0.211E-03 0.2688136414 0.0094031047 4688.3141
|
|
104 -154.1169554679 0.209E-03 0.2687465888 0.0094011800 4695.2153
|
|
105 -154.1169936288 0.211E-03 0.2689948002 0.0094071962 4733.3603
|
|
107 -154.1170245202 0.203E-03 0.2691289222 0.0094139939 4747.1562
|
|
109 -154.1170070534 0.199E-03 0.2690036417 0.0094115072 4752.2798
|
|
110 -154.1170285312 0.199E-03 0.2691599227 0.0094143441 4771.9346
|
|
111 -154.1169937269 0.200E-03 0.2689922240 0.0094072462 4788.8768
|
|
112 -154.1169973257 0.198E-03 0.2689924181 0.0094084881 4806.1674
|
|
113 -154.1170066809 0.197E-03 0.2690685815 0.0094093927 4824.1575
|
|
114 -154.1169907233 0.195E-03 0.2689165664 0.0094084735 4843.1012
|
|
115 -154.1169669314 0.195E-03 0.2687816665 0.0094041162 4849.9992
|
|
118 -154.1169240172 0.192E-03 0.2685533505 0.0093956457 4857.4247
|
|
120 -154.1168949234 0.190E-03 0.2684101759 0.0093898214 4907.7935
|
|
123 -154.1169659291 0.188E-03 0.2688008178 0.0094032015 4927.1562
|
|
124 -154.1169819195 0.187E-03 0.2689036088 0.0094057489 4944.7144
|
|
125 -154.1169833010 0.186E-03 0.2689348024 0.0094052688 4992.1674
|
|
127 -154.1169770454 0.183E-03 0.2688854156 0.0094045498 5014.2142
|
|
131 -154.1170255301 0.187E-03 0.2690658583 0.0094164163 5023.4364
|
|
133 -154.1170598928 0.187E-03 0.2692032808 0.0094245733 5030.3461
|
|
134 -154.1170391241 0.187E-03 0.2691049089 0.0094202615 5068.2905
|
|
136 -154.1170258287 0.185E-03 0.2690379350 0.0094178044 5077.8692
|
|
137 -154.1170606438 0.187E-03 0.2692585420 0.0094235486 5117.2101
|
|
141 -154.1170747579 0.186E-03 0.2693326264 0.0094263276 5133.1529
|
|
142 -154.1171008480 0.185E-03 0.2695302065 0.0094294191 5176.8472
|
|
143 -154.1170987915 0.184E-03 0.2695324368 0.0094286937 5178.5997
|
|
145 -154.1170933259 0.181E-03 0.2694973668 0.0094277113 5212.1678
|
|
148 -154.1170640581 0.178E-03 0.2693330978 0.0094222381 5228.6126
|
|
152 -154.1170499586 0.174E-03 0.2692221672 0.0094207959 5255.4680
|
|
153 -154.1170415575 0.173E-03 0.2691734489 0.0094192267 5313.9315
|
|
156 -154.1170235353 0.169E-03 0.2690918015 0.0094153322 5342.8516
|
|
157 -154.1170454353 0.170E-03 0.2692265309 0.0094189828 5383.6024
|
|
161 -154.1170724637 0.167E-03 0.2693855752 0.0094235519 5389.5663
|
|
163 -154.1170636719 0.166E-03 0.2693235134 0.0094223293 5402.4298
|
|
165 -154.1170586455 0.164E-03 0.2693087155 0.0094209753 5420.3862
|
|
167 -154.1170658204 0.163E-03 0.2693683323 0.0094216741 5456.8154
|
|
169 -154.1170596772 0.162E-03 0.2693503098 0.0094200173 5463.3465
|
|
170 -154.1170719182 0.161E-03 0.2694320209 0.0094219134 5498.2473
|
|
172 -154.1170414326 0.161E-03 0.2692573785 0.0094164054 5505.6212
|
|
173 -154.1170367790 0.160E-03 0.2692272974 0.0094155993 5551.8038
|
|
177 -154.1170136545 0.159E-03 0.2690604864 0.0094121822 5569.5334
|
|
179 -154.1170103285 0.157E-03 0.2690469642 0.0094114617 5588.4997
|
|
181 -154.1170084979 0.156E-03 0.2690491300 0.0094107350 5607.5998
|
|
182 -154.1170042093 0.155E-03 0.2690483277 0.0094092524 5629.8065
|
|
187 -154.1169785692 0.151E-03 0.2689155551 0.0094043287 5648.1442
|
|
188 -154.1169893145 0.150E-03 0.2689898190 0.0094059396 5651.2597
|
|
189 -154.1169764882 0.150E-03 0.2689264311 0.0094033628 5669.7338
|
|
190 -154.1169663278 0.150E-03 0.2688773470 0.0094012921 5689.3574
|
|
191 -154.1169726713 0.149E-03 0.2689106902 0.0094025024 5706.1084
|
|
192 -154.1169609423 0.149E-03 0.2688430294 0.0094003879 5716.6581
|
|
197 -154.1169761176 0.147E-03 0.2689285989 0.0094031009 5739.4304
|
|
198 -154.1169959091 0.147E-03 0.2690379677 0.0094067300 5762.1313
|
|
201 -154.1170008213 0.145E-03 0.2690647812 0.0094076314 5779.5190
|
|
203 -154.1170077074 0.144E-03 0.2691089581 0.0094087262 5796.1242
|
|
207 -154.1170606897 0.144E-03 0.2694172514 0.0094182261 5816.1264
|
|
212 -154.1170741163 0.145E-03 0.2694851638 0.0094210950 5847.8173
|
|
214 -154.1171095724 0.146E-03 0.2696874093 0.0094275307 5877.1255
|
|
218 -154.1171003249 0.144E-03 0.2696207886 0.0094260518 5919.9476
|
|
223 -154.1171175417 0.141E-03 0.2697115545 0.0094295857 5928.7352
|
|
226 -154.1171306660 0.141E-03 0.2697651438 0.0094325319 5933.0795
|
|
228 -154.1171335722 0.141E-03 0.2697731250 0.0094334539 5997.2127
|
|
231 -154.1171466548 0.140E-03 0.2698628859 0.0094353659 5998.5924
|
|
232 -154.1171428564 0.140E-03 0.2698532110 0.0094341936 6020.7942
|
|
241 -154.1171378382 0.137E-03 0.2697611544 0.0094349440 6049.8585
|
|
245 -154.1171441532 0.136E-03 0.2697737858 0.0094366950 6065.3584
|
|
247 -154.1171267524 0.136E-03 0.2696613140 0.0094339676 6072.5516
|
|
248 -154.1171322879 0.135E-03 0.2696835422 0.0094352931 6088.8560
|
|
251 -154.1171169869 0.135E-03 0.2696038331 0.0094324404 6100.0192
|
|
253 -154.1170965609 0.134E-03 0.2695039826 0.0094283208 6128.8565
|
|
257 -154.1170840915 0.133E-03 0.2694420618 0.0094258201 6134.5839
|
|
258 -154.1170969614 0.133E-03 0.2695053503 0.0094284541 6171.5159
|
|
259 -154.1170941128 0.132E-03 0.2694764710 0.0094283076 6188.9371
|
|
260 -154.1171023509 0.132E-03 0.2695291083 0.0094296315 6197.4273
|
|
266 -154.1170940700 0.130E-03 0.2694797388 0.0094282199 6228.5799
|
|
267 -154.1171023494 0.129E-03 0.2695294606 0.0094295958 6258.2530
|
|
270 -154.1170976531 0.128E-03 0.2694944251 0.0094289755 6260.0108
|
|
272 -154.1170823671 0.127E-03 0.2694165860 0.0094260357 6274.1112
|
|
275 -154.1170944124 0.126E-03 0.2694868248 0.0094281351 6295.7322
|
|
281 -154.1170966315 0.125E-03 0.2694811320 0.0094291596 6304.7398
|
|
287 -154.1170915360 0.122E-03 0.2694572339 0.0094282546 6330.4752
|
|
288 -154.1170896091 0.122E-03 0.2694443081 0.0094280093 6384.2012
|
|
293 -154.1170775887 0.121E-03 0.2693788849 0.0094256674 6398.7656
|
|
297 -154.1170739413 0.120E-03 0.2693554592 0.0094249662 6403.4041
|
|
298 -154.1170713351 0.119E-03 0.2693327620 0.0094246922 6428.9736
|
|
305 -154.1170948199 0.120E-03 0.2694423936 0.0094296247 6431.1458
|
|
306 -154.1170973032 0.119E-03 0.2694468161 0.0094303568 6454.4072
|
|
307 -154.1170937825 0.119E-03 0.2694341789 0.0094295152 6461.7650
|
|
310 -154.1171013010 0.119E-03 0.2694725745 0.0094309328 6475.9849
|
|
311 -154.1171010142 0.118E-03 0.2694727735 0.0094308259 6486.5413
|
|
316 -154.1170877336 0.117E-03 0.2694086039 0.0094279961 6500.8880
|
|
317 -154.1171122764 0.119E-03 0.2695335846 0.0094328941 6541.4984
|
|
320 -154.1171100278 0.119E-03 0.2695169261 0.0094326007 6547.3773
|
|
325 -154.1170980578 0.117E-03 0.2694673270 0.0094297758 6553.6393
|
|
328 -154.1170930331 0.116E-03 0.2694248812 0.0094291959 6565.5934
|
|
329 -154.1170927605 0.116E-03 0.2694335687 0.0094288405 6570.3588
|
|
330 -154.1170998891 0.116E-03 0.2694745387 0.0094300891 6591.1501
|
|
335 -154.1171299656 0.115E-03 0.2696561712 0.0094352342 6592.4833
|
|
338 -154.1171256703 0.115E-03 0.2696406481 0.0094342144 6614.5152
|
|
342 -154.1171200887 0.113E-03 0.2696231653 0.0094327750 6625.3580
|
|
343 -154.1171154208 0.113E-03 0.2696011016 0.0094318053 6635.1687
|
|
346 -154.1171081106 0.112E-03 0.2695640722 0.0094303114 6637.2549
|
|
347 -154.1171002925 0.112E-03 0.2695027478 0.0094294306 6675.8992
|
|
356 -154.1171262032 0.110E-03 0.2696333039 0.0094345080 6690.1343
|
|
357 -154.1171245991 0.109E-03 0.2696343763 0.0094339024 6694.7743
|
|
361 -154.1171266739 0.108E-03 0.2696637622 0.0094338636 6713.1248
|
|
367 -154.1171344963 0.107E-03 0.2697068037 0.0094351660 6722.1852
|
|
371 -154.1171249859 0.107E-03 0.2696670869 0.0094330582 6732.6652
|
|
372 -154.1171285133 0.107E-03 0.2696904047 0.0094336138 6746.2012
|
|
375 -154.1171341693 0.106E-03 0.2697189413 0.0094347714 6755.8464
|
|
377 -154.1171316137 0.106E-03 0.2697046346 0.0094342600 6758.6431
|
|
378 -154.1171250693 0.106E-03 0.2696664831 0.0094330710 6769.9319
|
|
380 -154.1171292916 0.105E-03 0.2696911612 0.0094339002 6787.0189
|
|
382 -154.1171269604 0.105E-03 0.2696757917 0.0094335110 6794.7210
|
|
384 -154.1171184952 0.105E-03 0.2696278843 0.0094319263 6818.8901
|
|
387 -154.1171443810 0.105E-03 0.2697707418 0.0094367053 6833.4317
|
|
388 -154.1171555501 0.104E-03 0.2698424440 0.0094385106 6837.4159
|
|
392 -154.1171624153 0.104E-03 0.2698764092 0.0094398871 6854.8648
|
|
395 -154.1171677575 0.103E-03 0.2699016782 0.0094408732 6878.2698
|
|
403 -154.1171451762 0.102E-03 0.2697859612 0.0094364026 6887.6291
|
|
405 -154.1171599686 0.102E-03 0.2698674668 0.0094391777 6898.3196
|
|
410 -154.1171700825 0.102E-03 0.2699319688 0.0094407638 6906.2197
|
|
411 -154.1171649720 0.101E-03 0.2699031281 0.0094398513 6924.8703
|
|
418 -154.1171634958 0.998E-04 0.2698934983 0.0094394741 6951.6490
|
|
420 -154.1171520569 0.997E-04 0.2698272683 0.0094373830 6955.5887
|
|
421 -154.1171529564 0.995E-04 0.2698379514 0.0094373477 6977.8237
|
|
423 -154.1171469576 0.992E-04 0.2698139343 0.0094359927 6985.6981
|
|
430 -154.1171319909 0.980E-04 0.2697313167 0.0094332817 7015.5833
|
|
431 -154.1171388501 0.980E-04 0.2697715270 0.0094344976 7089.7367
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 56376966
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.032511 1.130911 0.8564008
|
|
# Total weight 1.044909 1.189826 0.8564008
|
|
|
|
.. >>>>> [ RES MEM : 33.120800 GB ] [ VIRT MEM : 44.409275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 124885.773105 s ] [ CPU TIME: 8611455.355120 s ] <<<<< ..
|
|
|
|
* Number of generators 32031613
|
|
|
|
.. >>>>> [ RES MEM : 33.120800 GB ] [ VIRT MEM : 44.409275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 124885.842012 s ] [ CPU TIME: 8611455.423812 s ] <<<<< ..
|
|
|
|
* Number of selectors 32031613
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7986727 1.035290 1.209398
|
|
# Total weight 0.8082632 1.089223 1.209398
|
|
* Correlation ratio 0.9255254143735723
|
|
|
|
Summary at N_det = 32549257
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.15006189 -154.09014462 -154.06795048
|
|
# Excit. (au) 0.00000000 0.05991727 0.08211141
|
|
# Excit. (eV) 0.00000000 1.63043262 2.23436626
|
|
# PT2 -0.04468123 0.00008548 -0.04600163 0.00008845 -0.04918860 0.00009082
|
|
# rPT2 -0.04431115 0.00008478 -0.04560478 0.00008769 -0.04872889 0.00008997
|
|
#
|
|
# E+PT2 -154.19474312 0.00008548 -154.13614625 0.00008845 -154.11713908 0.00009082
|
|
# E+rPT2 -154.19437304 0.00008478 -154.13574940 0.00008769 -154.11667936 0.00008997
|
|
# Excit. (au) 0.00000000 0.00012089 0.05859687 0.00012301 0.07760404 0.00012472
|
|
# Excit. (eV) 0.00000000 0.00328968 1.59450270 0.00334721 2.11171442 0.00339392
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 32549257
|
|
N_states = 3
|
|
N_sop = 1129011
|
|
|
|
* State 1
|
|
< S^2 > = 4.815966098186540E-011
|
|
E = -154.150061890971
|
|
Variance = 0.251011110912720
|
|
PT norm = 9.138854810740583E-002
|
|
PT2 = -4.468123268607216E-002
|
|
rPT2 = -4.431115185137032E-002
|
|
E+PT2 = -154.194743123657 +/- 8.548465008677373E-005
|
|
E+rPT2 = -154.194373042822 +/- 8.477660716234096E-005
|
|
|
|
* State 2
|
|
< S^2 > = 2.580454449199270E-010
|
|
E = -154.090144620265
|
|
Variance = 0.255743839639059
|
|
PT norm = 9.328477449464981E-002
|
|
PT2 = -4.600163230863109E-002
|
|
rPT2 = -4.560477729502020E-002
|
|
E+PT2 = -154.136146252574 +/- 8.844924435181620E-005
|
|
E+rPT2 = -154.135749397560 +/- 8.768619477488790E-005
|
|
|
|
* State 3
|
|
< S^2 > = 8.832345270686377E-010
|
|
E = -154.067950476842
|
|
Variance = 0.269778390338787
|
|
PT norm = 9.712964152233303E-002
|
|
PT2 = -4.918860296281839E-002
|
|
rPT2 = -4.872888649710121E-002
|
|
E+PT2 = -154.117139079805 +/- 9.082113062696522E-005
|
|
E+rPT2 = -154.116679363339 +/- 8.997231674184986E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.991727070519914E-002 1.63043261882380
|
|
Delta E = 8.211141412868983E-002 2.23436625863448
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.859687108264022E-002 1.59450270096931
|
|
Delta E = 7.760404385194361E-002 2.11171441822470
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.862364526154806E-002 1.59523126377132
|
|
Delta E = 7.769367948296235E-002 2.11415352893354
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.228055788231
|
|
Vee = 149.370830303026
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.257343987190
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.950419234625
|
|
Vee = 149.212913046863
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.197541960453
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.720152982583
|
|
Vee = 149.114371120648
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.088011778048
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0539 -154.20024967
|
|
-0.0612 -154.20022262
|
|
-0.0700 -154.20065788
|
|
-0.0768 -154.20074187
|
|
-0.0816 -154.20092908
|
|
-0.1117 -154.20137844
|
|
-0.1148 -154.20393938
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0552 -154.13964545 0.06060423 1.64912567
|
|
-0.0620 -154.14041556 0.05980706 1.62743362
|
|
-0.0691 -154.14054650 0.06011138 1.63571462
|
|
-0.0752 -154.14065925 0.06008261 1.63493185
|
|
-0.0791 -154.14102820 0.05990088 1.62998660
|
|
-0.0938 -154.15920082 0.04217762 1.14771189
|
|
-0.1454 -154.13845831 0.06548107 1.78183143
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0551 -154.12087173 0.07937795 2.15998478
|
|
-0.0603 -154.12171344 0.07850918 2.13634452
|
|
-0.0663 -154.12149971 0.07915817 2.15400439
|
|
-0.0745 -154.12129418 0.07944769 2.16188261
|
|
-0.0885 -154.12132948 0.07959960 2.16601641
|
|
-0.1221 -154.10675714 0.09462130 2.57477776
|
|
-0.1531 -154.11744673 0.08649265 2.35358573
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 2929395
|
|
* Number of unique alpha determinants 2929395
|
|
|
|
.. >>>>> [ RES MEM : 50.648716 GB ] [ VIRT MEM : 62.104832 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 149620.301364 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83809007
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 113.5575243681669
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0941012776 0.037094 0.413E-01 -154.0529297422 0.023278 0.223E-01 -153.9756557269 0.054452 0.420E-01
|
|
2 -154.1507262669 0.005677 0.408E-02 -154.0956535630 0.002530 0.356E-02 -154.0673469215 0.005008 0.326E-02
|
|
3 -154.1591654464 0.001351 0.591E-03 -154.1003481682 0.000923 0.513E-03 -154.0755055923 0.000979 0.480E-03
|
|
4 -154.1606615467 0.000273 0.167E-03 -154.1011585185 0.000385 0.137E-03 -154.0766129492 0.000245 0.898E-04
|
|
5 -154.1609473007 0.000073 0.380E-04 -154.1013803218 0.000105 0.265E-04 -154.0768131314 0.000070 0.196E-04
|
|
6 -154.1610151794 0.000026 0.773E-05 -154.1014459883 0.000026 0.800E-05 -154.0768560249 0.000033 0.450E-05
|
|
7 -154.1610348770 0.000009 0.239E-05 -154.1014653797 0.000006 0.204E-05 -154.0768664227 0.000026 0.129E-05
|
|
8 -154.1610413627 0.000003 0.701E-06 -154.1014703424 0.000001 0.521E-06 -154.0768693120 0.000028 0.374E-06
|
|
9 -154.1610436692 0.000001 0.243E-06 -154.1014715884 0.000000 0.122E-06 -154.0768701642 0.000031 0.180E-06
|
|
10 -154.1610443934 0.000000 0.663E-07 -154.1014719018 0.000000 0.299E-07 -154.0768701223 0.000031 0.185E-06
|
|
11 -154.1610445797 0.000000 0.171E-07 -154.1014719785 0.000000 0.796E-08 -154.0768693664 0.000019 0.257E-06
|
|
12 -154.1610446248 0.000000 0.398E-08 -154.1014719983 0.000000 0.256E-08 -154.0768689354 0.000005 0.395E-06
|
|
13 -154.1610446352 0.000000 0.865E-09 -154.1014720042 0.000000 0.897E-09 -154.0768691640 0.000001 0.115E-06
|
|
1 -154.1610446352 0.000000 0.865E-09 -154.1014720041 0.000000 0.897E-09 -154.0768691640 0.000001 0.115E-06
|
|
2 -154.1610446372 0.000000 0.339E-09 -154.1014720058 0.000000 0.407E-09 -154.0768693465 0.000001 0.500E-07
|
|
3 -154.1610446381 0.000000 0.107E-09 -154.1014720067 0.000000 0.192E-09 -154.0768694429 0.000001 0.240E-07
|
|
4 -154.1610446384 0.000000 0.329E-10 -154.1014720071 0.000000 0.650E-10 -154.0768694895 0.000001 0.189E-07
|
|
5 -154.1610446385 0.000000 0.963E-11 -154.1014720073 0.000000 0.200E-10 -154.0768695013 0.000001 0.208E-07
|
|
6 -154.1610446385 0.000000 0.283E-11 -154.1014720073 0.000000 0.738E-11 -154.0768694870 0.000001 0.282E-07
|
|
7 -154.1610446385 0.000000 0.822E-12 -154.1014720073 0.000000 0.279E-11 -154.0768694593 0.000000 0.230E-07
|
|
8 -154.1610446385 0.000000 0.243E-12 -154.1014720073 0.000000 0.757E-12 -154.0768694632 0.000000 0.485E-08
|
|
9 -154.1610446385 0.000000 0.601E-13 -154.1014720074 0.000000 0.217E-12 -154.0768694722 0.000000 0.128E-08
|
|
10 -154.1610446385 -0.000000 0.132E-13 -154.1014720074 0.000000 0.562E-13 -154.0768694750 0.000000 0.319E-09
|
|
11 -154.1610446385 -0.000000 0.284E-14 -154.1014720074 -0.000000 0.136E-13 -154.0768694758 0.000000 0.720E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 140.574871 GB ] [ VIRT MEM : 152.023792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 733675.635772 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 50.033161 GB ] [ VIRT MEM : 61.480316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 733684.976350 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1610446385143
|
|
* S^2 of state 1 -0.1537687598704006E-12
|
|
* Energy of state 2 -154.1014720074325
|
|
* S^2 of state 2 -0.9476573824589641E-13
|
|
* Energy of state 3 -154.0768694757891
|
|
* S^2 of state 3 0.3654923923377227E-09
|
|
* Saved determinants 83809007
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7986727 1.035290 1.209398
|
|
# Total weight 0.8113962 1.092937 1.209398
|
|
|
|
.. >>>>> [ RES MEM : 49.286674 GB ] [ VIRT MEM : 55.451107 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 735262.906962 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 82369930
|
|
|
|
.. >>>>> [ RES MEM : 49.286674 GB ] [ VIRT MEM : 55.451107 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 735263.091848 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 82369930
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1610446385143
|
|
* PT2 Energy denominator -154.1014720074325
|
|
* PT2 Energy denominator -154.0768694757891
|
|
|
|
.. >>>>> [ RES MEM : 94.112144 GB ] [ VIRT MEM : 100.616474 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 735364.570838 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 76232496
|
|
|
|
.. >>>>> [ RES MEM : 94.112144 GB ] [ VIRT MEM : 100.616474 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 735364.735081 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 76232496
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 76523572
|
|
* Number of fragmented tasks 7857
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 47.10426702320576
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|