5373 lines
296 KiB
Plaintext
5373 lines
296 KiB
Plaintext
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Date: 02/02/2021 09:22:39
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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_D2h
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Task server running : tcp://172.28.0.65:41279
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* mo_num 80
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002035 s ] [ CPU TIME: 0.214312 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019857 s ] [ CPU TIME: 1.235810 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 : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029477 s ] [ CPU TIME: 1.797243 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045753 s ] [ CPU TIME: 2.789475 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057695 s ] [ CPU TIME: 3.492530 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061061 s ] [ CPU TIME: 3.709668 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064848 s ] [ CPU TIME: 3.943794 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067766 s ] [ CPU TIME: 4.127586 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071116 s ] [ CPU TIME: 4.347646 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072185 s ] [ CPU TIME: 4.420743 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196741 s ] [ CPU TIME: 11.231586 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021503 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199741 s ] [ CPU TIME: 11.430426 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021526 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205196 s ] [ CPU TIME: 11.789919 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207688 s ] [ CPU TIME: 11.954967 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 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 : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 98.4908660000000 s
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wall time : 1.71714711189270 s ( x 57.3572673639126 )
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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 : 0.072372 GB ] [ VIRT MEM : 5.166702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.819324 s ] [ CPU TIME: 104.602422 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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17.85714 % in 3.02811312675476 s 52.6897163391113 MB
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Molecular integrals provided:
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Size of MO map 52.6435203552246 MB
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Number of MO integrals: 2798029
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cpu time : 239.598753000000 s
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wall time : 3.44003510475159 s ( x 69.6500895206132 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.497272 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.231677 s ] [ CPU TIME: 342.679107 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.497272 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.233325 s ] [ CPU TIME: 342.796389 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.498749 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.252467 s ] [ CPU TIME: 344.153031 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.498749 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.253059 s ] [ CPU TIME: 344.196506 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.501762 GB ] [ VIRT MEM : 5.671303 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.270658 s ] [ CPU TIME: 345.447980 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.502064 GB ] [ VIRT MEM : 5.671303 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.306756 s ] [ CPU TIME: 347.974976 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.502064 GB ] [ VIRT MEM : 5.671303 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.307391 s ] [ CPU TIME: 348.020916 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.502064 GB ] [ VIRT MEM : 5.674290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.308439 s ] [ CPU TIME: 348.085059 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.312030 s ] [ CPU TIME: 348.314426 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.312638 s ] [ CPU TIME: 348.357990 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.314198 s ] [ CPU TIME: 348.469013 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.314869 s ] [ CPU TIME: 348.516841 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.913475 GB ] [ VIRT MEM : 7.580425 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.587026 s ] [ CPU TIME: 368.029756 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.913475 GB ] [ VIRT MEM : 7.580425 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.607360 s ] [ CPU TIME: 369.470875 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917202 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.626886 s ] [ CPU TIME: 370.308590 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917202 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.627914 s ] [ CPU TIME: 370.380979 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917404 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.632404 s ] [ CPU TIME: 370.664605 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917404 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.634232 s ] [ CPU TIME: 370.792693 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.639029 s ] [ CPU TIME: 371.130308 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.639630 s ] [ CPU TIME: 371.172639 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.640686 s ] [ CPU TIME: 371.246800 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.641693 s ] [ CPU TIME: 371.317408 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.641966 s ] [ CPU TIME: 371.337154 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.642803 s ] [ CPU TIME: 371.395585 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.923965 GB ] [ VIRT MEM : 7.651131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.651939 s ] [ CPU TIME: 372.040112 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 0.923965 GB ] [ VIRT MEM : 7.651131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.652589 s ] [ CPU TIME: 372.085891 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 0.925072 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.653546 s ] [ CPU TIME: 372.142072 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.925072 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.662515 s ] [ CPU TIME: 372.768576 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.925072 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.690629 s ] [ CPU TIME: 374.731424 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.925262 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.691356 s ] [ CPU TIME: 374.781935 s ] <<<<< ..
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* Energy of state 1 -153.6462257837798
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* S^2 of state 1 0.000000000000000
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.695087 s ] [ CPU TIME: 375.042033 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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# Total weight 1.000000 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.696031 s ] [ CPU TIME: 375.107726 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< ..
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|
|
.. >>>>> [ WALL TIME: 5.698045 s ] [ CPU TIME: 375.248416 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.698456 s ] [ CPU TIME: 375.276468 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.698748 s ] [ CPU TIME: 375.297854 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6462257837798
|
||
|
|
* PT2 Energy denominator 98.83857163661575
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* 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 : 0.928951 GB ] [ VIRT MEM : 7.673923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.740165 s ] [ CPU TIME: 377.452673 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.929195 GB ] [ VIRT MEM : 7.673923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.011542 s ] [ CPU TIME: 389.896021 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.929829 GB ] [ VIRT MEM : 7.673923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.017396 s ] [ CPU TIME: 390.303500 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 8
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.500000 0.5000000
|
||
|
|
# Total weight 1.500000 5.0000001E+19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.929878 GB ] [ VIRT MEM : 7.673931 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.054854 s ] [ CPU TIME: 392.910455 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 2.5000001E+19
|
||
|
|
* Correlation ratio 0.1439453517111048E-10
|
||
|
|
|
||
|
|
Summary at N_det = 8
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.64622578 98.83857164
|
||
|
|
# Excit. (au) 0.00000000 252.48479742
|
||
|
|
# Excit. (eV) 0.00000000 6870.46396851
|
||
|
|
# PT2 -0.62880538 0.00000000 0.00000000 0.00000000
|
||
|
|
# rPT2 -0.46992604 0.00000000 0.00000000 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27503116 0.00000000 98.83857164 0.00000000
|
||
|
|
# E+rPT2 -154.11615182 0.00000000 98.83857164 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 253.11360280 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 6887.57464105 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.646225783780
|
||
|
|
Variance = 1.57968143055696
|
||
|
|
PT norm = 0.581458820540241
|
||
|
|
PT2 = -0.628805377574033
|
||
|
|
rPT2 = -0.469926035396733
|
||
|
|
E+PT2 = -154.275031161354 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.116151819176 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = 98.8385716366158
|
||
|
|
Variance = 0.000000000000000E+000
|
||
|
|
PT norm = 0.000000000000000E+000
|
||
|
|
PT2 = 0.000000000000000E+000
|
||
|
|
rPT2 = 0.000000000000000E+000
|
||
|
|
E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 252.484797420396 6870.46396850668
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.113602797970 6887.57464104604
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 252.954723455792 6883.25131224794
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.929878 GB ] [ VIRT MEM : 7.673931 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.056176 s ] [ CPU TIME: 393.004067 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 = 98.8385716366158
|
||
|
|
Ven = -555.266999511847
|
||
|
|
Vee = 149.258384992606
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.523817098846
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = 0.000000000000000E+000
|
||
|
|
Vee = 0.000000000000000E+000
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 0.000000000000000E+000
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936562 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.074654 s ] [ CPU TIME: 394.285493 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936562 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.089977 s ] [ CPU TIME: 395.344726 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936562 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.092661 s ] [ CPU TIME: 395.524543 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936798 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.114144 s ] [ CPU TIME: 397.005293 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6618351988833
|
||
|
|
* S^2 of state 1 0.1259055748565611E-18
|
||
|
|
* Energy of state 2 -153.0500396156402
|
||
|
|
* S^2 of state 2 0.5633989294723762E-17
|
||
|
|
* Saved determinants 8
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.5725192
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936962 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.357268 s ] [ CPU TIME: 413.590900 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936962 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.357576 s ] [ CPU TIME: 413.612803 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6618351988833
|
||
|
|
* PT2 Energy denominator -153.0500396156402
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.941742 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.364725 s ] [ CPU TIME: 414.117807 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.941742 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.365002 s ] [ CPU TIME: 414.137959 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6992787718772888E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
7 -154.2626090316 0.00 1.5551962925 0.3085510298 0.1960
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944103 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.580362 s ] [ CPU TIME: 428.317244 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944103 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.580719 s ] [ CPU TIME: 428.343652 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6992787718772888E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
6 -153.8776642973 0.00 1.5961608919 5.2203536261 0.1783
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.5725192
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944885 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.780002 s ] [ CPU TIME: 441.800165 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944885 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.780285 s ] [ CPU TIME: 441.821234 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.2862596
|
||
|
|
* Correlation ratio 0.3288108668577156E-01
|
||
|
|
|
||
|
|
Summary at N_det = 8
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.66183520 -153.05003962
|
||
|
|
# Excit. (au) 0.00000000 0.61179558
|
||
|
|
# Excit. (eV) 0.00000000 16.64781228
|
||
|
|
# PT2 -0.60077383 0.00000000 -0.82762468 0.00000000
|
||
|
|
# rPT2 -0.45911380 0.00000000 -0.13305107 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.26260903 0.00000000 -153.87766430 0.00000000
|
||
|
|
# E+rPT2 -154.12094900 0.00000000 -153.18309068 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.38494473 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 10.47488385 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.259055748565611E-019
|
||
|
|
E = -153.661835198883
|
||
|
|
Variance = 1.55519629249249
|
||
|
|
PT norm = 0.555473698583900
|
||
|
|
PT2 = -0.600773832710232
|
||
|
|
rPT2 = -0.459113797643468
|
||
|
|
E+PT2 = -154.262609031594 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.120948996527 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.633989294723762E-018
|
||
|
|
E = -153.050039615640
|
||
|
|
Variance = 1.59616089190886
|
||
|
|
PT norm = 2.28480931942768
|
||
|
|
PT2 = -0.827624681609990
|
||
|
|
rPT2 = -0.133051066121314
|
||
|
|
E+PT2 = -153.877664297250 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.183090681761 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.611795583243122 16.6478122790290
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.384944734343364 10.4748838512002
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.937858314765265 25.5204345964263
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.195099379474
|
||
|
|
Vee = 149.170732885529
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.523959658446
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -551.800924915927
|
||
|
|
Vee = 146.363151586515
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.549162077155
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4699 -154.32464876
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
0.0000 98.83857164 253.16322040 6888.92480530
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945023 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.847779 s ] [ CPU TIME: 446.495356 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6764543722240
|
||
|
|
* S^2 of state 1 -0.1002245753541440E-17
|
||
|
|
* Energy of state 2 -153.1582680943919
|
||
|
|
* S^2 of state 2 0.8642880316686191E-17
|
||
|
|
* Saved determinants 18
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 10
|
||
|
|
* Number of unique alpha determinants 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4336951
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.930560 s ] [ CPU TIME: 452.227763 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.930851 s ] [ CPU TIME: 452.249377 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6764543722240
|
||
|
|
* PT2 Energy denominator -153.1582680943919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.935565 s ] [ CPU TIME: 452.582547 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.935848 s ] [ CPU TIME: 452.603414 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 18
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7102656587958336E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
17 -154.2481730924 0.00 1.5301516442 0.2728237979 0.1967
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945671 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.150212 s ] [ CPU TIME: 467.234839 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945671 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.150516 s ] [ CPU TIME: 467.245310 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 18
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7102656587958336E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
15 -153.7689811097 0.00 1.5592114217 1.3154335740 0.2434
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 25
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4336951
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945950 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.410325 s ] [ CPU TIME: 482.727285 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945950 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.410625 s ] [ CPU TIME: 482.749124 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4336951
|
||
|
|
* Correlation ratio 0.6305477006130197E-01
|
||
|
|
|
||
|
|
Summary at N_det = 18
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.67645437 -153.15826809
|
||
|
|
# Excit. (au) 0.00000000 0.51818628
|
||
|
|
# Excit. (eV) 0.00000000 14.10057234
|
||
|
|
# PT2 -0.57171872 0.00000000 -0.61071302 0.00000000
|
||
|
|
# rPT2 -0.44917350 0.00000000 -0.26375752 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24817309 0.00000000 -153.76898111 0.00000000
|
||
|
|
# E+rPT2 -154.12562787 0.00000000 -153.42202561 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.47919198 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 13.03948311 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 18
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 7
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.002245753541440E-018
|
||
|
|
E = -153.676454372224
|
||
|
|
Variance = 1.53015164418634
|
||
|
|
PT norm = 0.522325375551635
|
||
|
|
PT2 = -0.571718720141928
|
||
|
|
rPT2 = -0.449173499949411
|
||
|
|
E+PT2 = -154.248173092366 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.125627872173 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 8.642880316686191E-018
|
||
|
|
E = -153.158268094392
|
||
|
|
Variance = 1.55921142165312
|
||
|
|
PT norm = 1.14692352580320
|
||
|
|
PT2 = -0.610713015348618
|
||
|
|
rPT2 = -0.263757519194479
|
||
|
|
E+PT2 = -153.768981109740 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.422025613586 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.518186277832115 14.1005723401727
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.479191982625425 13.0394831065552
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.703602258587040 19.1460001361321
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.176941791359
|
||
|
|
Vee = 149.128049014756
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.533866767764
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -553.025634568731
|
||
|
|
Vee = 147.303637179364
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.725157658360
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4591 -154.33705282
|
||
|
|
-0.4699 -154.33059678
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1331 -152.93986973 1.39718309 38.01930322
|
||
|
|
0.0000 57.61931047 211.94990725 5767.45299417
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.945992 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.446458 s ] [ CPU TIME: 485.264701 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6879077851963
|
||
|
|
* S^2 of state 1 -0.1805952953001071E-17
|
||
|
|
* Energy of state 2 -153.2317748872670
|
||
|
|
* S^2 of state 2 0.2063813591555101E-16
|
||
|
|
* Saved determinants 31
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 14
|
||
|
|
* Number of unique alpha determinants 14
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.7431939
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.512009 s ] [ CPU TIME: 489.842008 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.512296 s ] [ CPU TIME: 489.863194 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6879077851963
|
||
|
|
* PT2 Energy denominator -153.2317748872670
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.516155 s ] [ CPU TIME: 490.135920 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.516466 s ] [ CPU TIME: 490.156895 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 31
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7245456315577031E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
30 -154.2375961210 0.00 1.5100780204 0.2494147060 0.2365
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946297 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.769204 s ] [ CPU TIME: 505.872774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946297 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.769453 s ] [ CPU TIME: 505.882541 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 31
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7245456315577031E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
24 -153.8801335103 0.00 1.5406558798 2.0600011454 0.2452
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 43
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.7431939
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946480 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.031775 s ] [ CPU TIME: 522.058182 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946480 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.032054 s ] [ CPU TIME: 522.078359 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.7431939
|
||
|
|
* Correlation ratio 0.8654205681381602E-01
|
||
|
|
|
||
|
|
Summary at N_det = 31
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.68790779 -153.23177489
|
||
|
|
# Excit. (au) 0.00000000 0.45613290
|
||
|
|
# Excit. (eV) 0.00000000 12.41201321
|
||
|
|
# PT2 -0.54968834 0.00000000 -0.64835862 0.00000000
|
||
|
|
# rPT2 -0.43995667 0.00000000 -0.21188182 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.23759612 0.00000000 -153.88013351 0.00000000
|
||
|
|
# E+rPT2 -154.12786446 0.00000000 -153.44365671 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.35746261 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 9.72705688 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 31
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 13
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.805952953001071E-018
|
||
|
|
E = -153.687907785196
|
||
|
|
Variance = 1.51007802036460
|
||
|
|
PT norm = 0.499414363061470
|
||
|
|
PT2 = -0.549688335785717
|
||
|
|
rPT2 = -0.439956671817497
|
||
|
|
E+PT2 = -154.237596120982 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.127864457014 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.063813591555101E-017
|
||
|
|
E = -153.231774887267
|
||
|
|
Variance = 1.54065587976706
|
||
|
|
PT norm = 1.43527040845628
|
||
|
|
PT2 = -0.648358623067136
|
||
|
|
rPT2 = -0.211881823653516
|
||
|
|
E+PT2 = -153.880133510334 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.443656710921 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.456132897929308 12.4120132067037
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.357462610647889 9.72705688277715
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.684207746093279 18.6182483639996
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.200516755361
|
||
|
|
Vee = 149.120947629621
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.553089703928
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -553.125001958913
|
||
|
|
Vee = 147.383279750215
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.671375684815
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4492 -154.23462574
|
||
|
|
-0.4591 -154.28769014
|
||
|
|
-0.4699 -154.30459021
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2638 -153.53200707 0.70261867 19.11923538
|
||
|
|
-0.1331 -152.95418270 1.33350743 36.28659973
|
||
|
|
0.0000 57.46131898 211.76590919 5762.44615000
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.948990 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.092505 s ] [ CPU TIME: 526.243181 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7016178854007
|
||
|
|
* S^2 of state 1 -0.2247035242937138E-17
|
||
|
|
* Energy of state 2 -153.3656698258918
|
||
|
|
* S^2 of state 2 -0.1190074607206108E-16
|
||
|
|
* Saved determinants 70
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 28
|
||
|
|
* Number of unique alpha determinants 28
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4913360
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.139109 s ] [ CPU TIME: 529.470051 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 70
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.139395 s ] [ CPU TIME: 529.491357 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 70
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7016178854007
|
||
|
|
* PT2 Energy denominator -153.3656698258918
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.144551 s ] [ CPU TIME: 529.855789 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 70
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.144887 s ] [ CPU TIME: 529.880433 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 70
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 70
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7674004510045051E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
67 -154.2294976354 0.00 1.4859794613 0.2318612273 0.3300
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.494192 s ] [ CPU TIME: 553.377811 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 68
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.494508 s ] [ CPU TIME: 553.400798 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 68
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 68
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7673905640840531E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
63 -153.7789474172 0.00 1.4928435215 2.6249340748 0.3664
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 98
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4913360
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.879576 s ] [ CPU TIME: 579.393697 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 70
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.879857 s ] [ CPU TIME: 579.414944 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 70
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4913360
|
||
|
|
* Correlation ratio 0.1144667843528712
|
||
|
|
|
||
|
|
Summary at N_det = 70
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.70161789 -153.36566983
|
||
|
|
# Excit. (au) 0.00000000 0.33594806
|
||
|
|
# Excit. (eV) 0.00000000 9.14161590
|
||
|
|
# PT2 -0.52787975 0.00000000 -0.41327759 0.00000000
|
||
|
|
# rPT2 -0.42852209 0.00000000 -0.11400968 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.22949764 0.00000000 -153.77894742 0.00000000
|
||
|
|
# E+rPT2 -154.13013998 0.00000000 -153.47967951 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.45055022 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 12.26010069 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 70
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 24
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.247035242937138E-018
|
||
|
|
E = -153.701617885401
|
||
|
|
Variance = 1.48597946134633
|
||
|
|
PT norm = 0.481519706061665
|
||
|
|
PT2 = -0.527879749976800
|
||
|
|
rPT2 = -0.428522091829119
|
||
|
|
E+PT2 = -154.229497635377 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.130139977230 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -1.190074607206108E-017
|
||
|
|
E = -153.365669825892
|
||
|
|
Variance = 1.49284352146980
|
||
|
|
PT norm = 1.62016482951209
|
||
|
|
PT2 = -0.413277591264695
|
||
|
|
rPT2 = -0.114009684793750
|
||
|
|
E+PT2 = -153.778947417157 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.479679510686 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.335948059508894 9.14161589817426
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.450550218220999 12.2601006948395
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.650460466544246 17.6999377546257
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.234917416578
|
||
|
|
Vee = 149.117271013469
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.577456881092
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -552.959630086914
|
||
|
|
Vee = 147.243120103117
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.512268521289
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4400 -154.21541733
|
||
|
|
-0.4492 -154.22350364
|
||
|
|
-0.4591 -154.25653865
|
||
|
|
-0.4699 -154.27773043
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2119 -153.52164189 0.69377544 18.87859855
|
||
|
|
-0.2638 -153.52369466 0.69980898 19.04277966
|
||
|
|
-0.1331 -153.28043010 0.97610855 26.56127686
|
||
|
|
0.0000 26.54760405 180.82533448 4920.50989932
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.963242 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.933436 s ] [ CPU TIME: 583.159615 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7210157658160
|
||
|
|
* S^2 of state 1 0.1876389009417702E-18
|
||
|
|
* Energy of state 2 -153.3820834400582
|
||
|
|
* S^2 of state 2 -0.4874751961216619E-18
|
||
|
|
* Saved determinants 158
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 66
|
||
|
|
* Number of unique alpha determinants 66
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5563776
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.999839 s ] [ CPU TIME: 587.705512 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.000129 s ] [ CPU TIME: 587.726883 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 158
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7210157658160
|
||
|
|
* PT2 Energy denominator -153.3820834400582
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.005310 s ] [ CPU TIME: 588.088023 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.005606 s ] [ CPU TIME: 588.109072 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 158
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 158
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8641118779778481E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
153 -154.2192636782 0.00 1.4428854953 0.2122657575 0.6480
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.964302 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.674221 s ] [ CPU TIME: 634.054908 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 154
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.964302 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.674521 s ] [ CPU TIME: 634.076610 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 154
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 154
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8640921041369438E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
147 -153.7859054957 0.00 1.4922746338 1.1030498869 0.6219
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 223
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5563776
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.964737 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.312425 s ] [ CPU TIME: 677.961991 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.964737 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.312723 s ] [ CPU TIME: 677.984210 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 158
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5563776
|
||
|
|
* Correlation ratio 0.1539536336773541
|
||
|
|
|
||
|
|
Summary at N_det = 158
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.72101577 -153.38208344
|
||
|
|
# Excit. (au) 0.00000000 0.33893233
|
||
|
|
# Excit. (eV) 0.00000000 9.22282195
|
||
|
|
# PT2 -0.49824791 0.00000000 -0.40382206 0.00000000
|
||
|
|
# rPT2 -0.41100552 0.00000000 -0.19201734 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.21926368 0.00000000 -153.78590550 0.00000000
|
||
|
|
# E+rPT2 -154.13202128 0.00000000 -153.57410079 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.43335818 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.79228139 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 158
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 55
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.876389009417702E-019
|
||
|
|
E = -153.721015765816
|
||
|
|
Variance = 1.44288549528685
|
||
|
|
PT norm = 0.460723081191180
|
||
|
|
PT2 = -0.498247912382432
|
||
|
|
rPT2 = -0.411005515319151
|
||
|
|
E+PT2 = -154.219263678198 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.132021281135 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -4.874751961216619E-019
|
||
|
|
E = -153.382083440058
|
||
|
|
Variance = 1.49227463375085
|
||
|
|
PT norm = 1.05026181824568
|
||
|
|
PT2 = -0.403822055593917
|
||
|
|
rPT2 = -0.192017344959869
|
||
|
|
E+PT2 = -153.785905495652 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.574100785018 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.338932325757810 9.22282195075678
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.433358182546324 11.7922813930244
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.557920496117077 15.1817959141571
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.415493865525
|
||
|
|
Vee = 149.213914850725
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.641991612368
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -553.249085224131
|
||
|
|
Vee = 147.365623201389
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.662806946068
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4285 -154.17616383
|
||
|
|
-0.4400 -154.18995639
|
||
|
|
-0.4492 -154.20047121
|
||
|
|
-0.4591 -154.22350420
|
||
|
|
-0.4699 -154.24420651
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1140 -153.34168102 0.83448281 22.70744278
|
||
|
|
-0.2119 -153.48572123 0.70423516 19.16322213
|
||
|
|
-0.2638 -153.56178050 0.63869071 17.37966622
|
||
|
|
-0.1331 -153.29657981 0.92692439 25.22290714
|
||
|
|
0.0000 26.34486838 180.58907489 4914.08094588
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.048775 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.476605 s ] [ CPU TIME: 689.617157 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7475267586510
|
||
|
|
* S^2 of state 1 0.9845798399379890E-19
|
||
|
|
* Energy of state 2 -153.3858857430615
|
||
|
|
* S^2 of state 2 0.2941483458890531E-17
|
||
|
|
* Saved determinants 383
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 153
|
||
|
|
* Number of unique alpha determinants 153
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5727827
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.637425 s ] [ CPU TIME: 700.807691 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.637716 s ] [ CPU TIME: 700.829883 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 383
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7475267586510
|
||
|
|
* PT2 Energy denominator -153.3858857430615
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.642746 s ] [ CPU TIME: 701.190578 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.643022 s ] [ CPU TIME: 701.211096 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 383
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 383
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1111361537128687E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
302 -154.2054455652 0.200E-02 1.3806743629 0.1853751090 1.0065
|
||
|
|
376 -154.2088453918 0.00 1.3856960815 0.1873197544 1.1649
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.827835 s ] [ CPU TIME: 782.626223 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 379
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.828125 s ] [ CPU TIME: 782.647847 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 379
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 379
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1111341763287783E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
332 -153.7936647599 0.101E-01 1.4963250299 1.1632376299 1.0012
|
||
|
|
372 -153.7928140020 0.00 1.4919713693 1.1322102318 1.0641
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 541
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5727827
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.914889 s ] [ CPU TIME: 856.664508 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.915178 s ] [ CPU TIME: 856.686413 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 383
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5727827
|
||
|
|
* Correlation ratio 0.2068047186376318
|
||
|
|
|
||
|
|
Summary at N_det = 383
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.74752676 -153.38588574
|
||
|
|
# Excit. (au) 0.00000000 0.36164102
|
||
|
|
# Excit. (eV) 0.00000000 9.84075712
|
||
|
|
# PT2 -0.46131863 0.00000000 -0.40692826 0.00000000
|
||
|
|
# rPT2 -0.38853782 0.00000000 -0.19084809 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.20884539 0.00000000 -153.79281400 0.00000000
|
||
|
|
# E+rPT2 -154.13606458 0.00000000 -153.57673384 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.41603139 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.32079516 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 383
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 111
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.845798399379890E-020
|
||
|
|
E = -153.747526758651
|
||
|
|
Variance = 1.38569608146649
|
||
|
|
PT norm = 0.432804522136563
|
||
|
|
PT2 = -0.461318633175642
|
||
|
|
rPT2 = -0.388537823508052
|
||
|
|
E+PT2 = -154.208845391827 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.136064582159 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.941483458890531E-018
|
||
|
|
E = -153.385885743061
|
||
|
|
Variance = 1.49197136928882
|
||
|
|
PT norm = 1.06405367898122
|
||
|
|
PT2 = -0.406928258898609
|
||
|
|
rPT2 = -0.190848094075583
|
||
|
|
E+PT2 = -153.792814001960 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.576733837137 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.361641015589555 9.84075711697283
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.416031389866589 11.3207951648944
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.559330745022010 15.2201707564722
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.571309150929
|
||
|
|
Vee = 149.265691586621
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.719519169041
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -553.050492738311
|
||
|
|
Vee = 147.218496522497
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.607538836137
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4110 -154.20598611
|
||
|
|
-0.4285 -154.19399802
|
||
|
|
-0.4400 -154.19581920
|
||
|
|
-0.4492 -154.19999749
|
||
|
|
-0.4591 -154.21267181
|
||
|
|
-0.4699 -154.22681352
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1920 -154.00650728 0.19947883 5.42809761
|
||
|
|
-0.1140 -153.33879914 0.85519888 23.27115582
|
||
|
|
-0.2119 -153.47185410 0.72396511 19.70010164
|
||
|
|
-0.2638 -153.58659157 0.61340591 16.69163162
|
||
|
|
-0.1331 -153.30930461 0.90336720 24.58188315
|
||
|
|
0.0000 26.16219733 180.38901085 4908.63692387
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.550991 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.506477 s ] [ CPU TIME: 896.566076 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7885665822959
|
||
|
|
* S^2 of state 1 -0.6429134197015861E-18
|
||
|
|
* Energy of state 2 -153.3904248926928
|
||
|
|
* S^2 of state 2 -0.2608359580253955E-17
|
||
|
|
* Saved determinants 929
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 327
|
||
|
|
* Number of unique alpha determinants 327
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5838817
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.577852 s ] [ CPU TIME: 901.009045 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 929
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.578139 s ] [ CPU TIME: 901.030491 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 929
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7885665822959
|
||
|
|
* PT2 Energy denominator -153.3904248926928
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.583554 s ] [ CPU TIME: 901.413337 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 929
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.583834 s ] [ CPU TIME: 901.433942 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 929
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 929
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1711358811706305E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1126681640 0.900E-01 1.1330321812 0.1154606108 1.0186
|
||
|
|
796 -154.1960552929 0.172E-02 1.2919168271 0.1544580236 2.0187
|
||
|
|
916 -154.1963636839 0.00 1.2900660198 0.1548678393 2.2837
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.888862 s ] [ CPU TIME: 1057.948905 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 918
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.889156 s ] [ CPU TIME: 1057.971122 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 918
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 918
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1711304433643818E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
264 -153.7889188124 0.121E-01 1.4875637314 1.2238662125 1.0101
|
||
|
|
757 -153.7912749227 0.696E-02 1.4858013792 1.1699674863 2.0113
|
||
|
|
911 -153.7908592975 0.00 1.4882683528 1.1664052445 2.3308
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1313
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5838817
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.240107 s ] [ CPU TIME: 1217.853980 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 929
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.240397 s ] [ CPU TIME: 1217.875745 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 929
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5838817
|
||
|
|
* Correlation ratio 0.2872946644633507
|
||
|
|
|
||
|
|
Summary at N_det = 929
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.78856658 -153.39042489
|
||
|
|
# Excit. (au) 0.00000000 0.39814169
|
||
|
|
# Excit. (eV) 0.00000000 10.83399144
|
||
|
|
# PT2 -0.40779710 0.00000000 -0.40043440 0.00000000
|
||
|
|
# rPT2 -0.35311149 0.00000000 -0.18483818 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19636368 0.00000000 -153.79085930 0.00000000
|
||
|
|
# E+rPT2 -154.14167807 0.00000000 -153.57526307 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.40550439 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.03434070 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 929
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 239
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -6.429134197015861E-019
|
||
|
|
E = -153.788566582296
|
||
|
|
Variance = 1.29006601978211
|
||
|
|
PT norm = 0.393532513709224
|
||
|
|
PT2 = -0.407797101631951
|
||
|
|
rPT2 = -0.353111488378427
|
||
|
|
E+PT2 = -154.196363683928 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.141678070674 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -2.608359580253955E-018
|
||
|
|
E = -153.390424892693
|
||
|
|
Variance = 1.48826835276129
|
||
|
|
PT norm = 1.08000242802736
|
||
|
|
PT2 = -0.400434404781755
|
||
|
|
rPT2 = -0.184838181032864
|
||
|
|
E+PT2 = -153.790859297475 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.575263073726 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.398141689603108 10.8339914352307
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.405504386453303 11.0343406995711
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.566414996948680 15.4129431455558
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.554447846356
|
||
|
|
Vee = 149.180762527545
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.746547099900
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -553.129905927511
|
||
|
|
Vee = 147.260906818157
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.640002580046
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3885 -154.19763044
|
||
|
|
-0.4110 -154.20038803
|
||
|
|
-0.4285 -154.19685704
|
||
|
|
-0.4400 -154.19719589
|
||
|
|
-0.4492 -154.19908324
|
||
|
|
-0.4591 -154.20584936
|
||
|
|
-0.4699 -154.21453448
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1908 -153.53002894 0.66760150 18.16636924
|
||
|
|
-0.1920 -153.58085801 0.61953002 16.85827703
|
||
|
|
-0.1140 -153.33619826 0.86065878 23.41972756
|
||
|
|
-0.2119 -153.47220358 0.72499231 19.72805322
|
||
|
|
-0.2638 -153.60807756 0.59100569 16.08209012
|
||
|
|
-0.1331 -153.32683746 0.87901190 23.91914143
|
||
|
|
0.0000 25.69772927 179.91226375 4895.66396955
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 666
|
||
|
|
* Number of unique beta determinants 666
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.285969 s ] [ CPU TIME: 1221.044696 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.286792 s ] [ CPU TIME: 1221.103297 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.287385 s ] [ CPU TIME: 1221.145424 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.287676 s ] [ CPU TIME: 1221.165657 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2243
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5066718906164169E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.7886703540 0.000070 0.253E-01 -153.3904298965 0.000004 0.132E-01
|
||
|
|
2 -153.8424469669 0.000009 0.211E-02 -153.4021325383 0.000024 0.578E-01
|
||
|
|
3 -153.8431390195 0.000002 0.771E-04 -153.4035708999 0.000052 0.444E-01
|
||
|
|
4 -153.8432129765 0.000000 0.212E-05 -153.4049731421 0.000278 0.284E-01
|
||
|
|
5 -153.8432159008 0.000000 0.705E-07 -153.4064272770 0.000257 0.252E-03
|
||
|
|
6 -153.8432159977 0.000000 0.312E-08 -153.4065859649 0.000159 0.442E-04
|
||
|
|
7 -153.8432160014 0.000000 0.170E-09 -153.4066028613 0.000094 0.643E-05
|
||
|
|
8 -153.8432160016 0.000000 0.149E-10 -153.4066045863 0.000022 0.367E-05
|
||
|
|
9 -153.8432160016 -0.000000 0.580E-12 -153.4066072119 0.000001 0.551E-06
|
||
|
|
10 -153.8432160016 -0.000000 0.126E-13 -153.4066076321 0.000000 0.350E-07
|
||
|
|
11 -153.8432160016 -0.000000 0.270E-15 -153.4066076599 0.000000 0.452E-08
|
||
|
|
12 -153.8432160016 -0.000000 0.703E-17 -153.4066076622 0.000000 0.298E-09
|
||
|
|
13 -153.8432160016 -0.000000 0.388E-18 -153.4066076624 0.000000 0.237E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.079655 GB ] [ VIRT MEM : 8.110909 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.382025 s ] [ CPU TIME: 1227.761969 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.382440 s ] [ CPU TIME: 1227.791009 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8432160016006
|
||
|
|
* S^2 of state 1 -0.9863217493638609E-12
|
||
|
|
* Energy of state 2 -153.4066076623649
|
||
|
|
* S^2 of state 2 0.9468011128890319E-10
|
||
|
|
* Saved determinants 2243
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3671371
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.522137 s ] [ CPU TIME: 1235.845943 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2243
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.522451 s ] [ CPU TIME: 1235.867189 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2243
|
||
|
|
* Number of comb teeth 73
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8432160016006
|
||
|
|
* PT2 Energy denominator -153.4066076623649
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.532153 s ] [ CPU TIME: 1236.545596 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2239
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.532463 s ] [ CPU TIME: 1236.566599 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2239
|
||
|
|
* Number of comb teeth 62
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2239
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3155486855655908E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1858001372 0.681E-03 1.1546418675 0.1211400736 2.1109
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075203 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.842400 s ] [ CPU TIME: 1395.933231 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2229
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075203 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.842718 s ] [ CPU TIME: 1395.956670 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2229
|
||
|
|
* Number of comb teeth 10
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2229
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3155282448977232E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -153.9986515631 0.362E-03 1.4742705018 1.1151994814 1.5031
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3172
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3671371
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075462 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.591382 s ] [ CPU TIME: 1516.547910 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2243
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075462 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.591691 s ] [ CPU TIME: 1516.570864 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2243
|
||
|
|
* Number of comb teeth 73
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.677655 0.2100719
|
||
|
|
# Total weight 2.677655 0.6170014
|
||
|
|
* Correlation ratio 0.3920570768225896
|
||
|
|
|
||
|
|
Summary at N_det = 2243
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.84321600 -153.40660766
|
||
|
|
# Excit. (au) 0.00000000 0.43660834
|
||
|
|
# Excit. (eV) 0.00000000 11.88072270
|
||
|
|
# PT2 -0.34246103 0.00012560 -0.59226641 0.00000645
|
||
|
|
# rPT2 -0.30546269 0.00011203 -0.27999369 0.00000305
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18567703 0.00012560 -153.99887407 0.00000645
|
||
|
|
# E+rPT2 -154.14867869 0.00011203 -153.68660136 0.00000305
|
||
|
|
# Excit. (au) 0.00000000 0.00017762 0.18680296 0.00012576
|
||
|
|
# Excit. (eV) 0.00000000 0.00483339 5.08316954 0.00342223
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2243
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 514
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -9.863217493638609E-013
|
||
|
|
E = -153.843216001601
|
||
|
|
Variance = 1.15403947524011
|
||
|
|
PT norm = 0.348026286683623
|
||
|
|
PT2 = -0.342461031118445
|
||
|
|
rPT2 = -0.305462688836215
|
||
|
|
E+PT2 = -154.185677032719 +/- 1.255988573461785E-004
|
||
|
|
E+rPT2 = -154.148678690437 +/- 1.120295776556559E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.468011128890319E-011
|
||
|
|
E = -153.406607662365
|
||
|
|
Variance = 1.47480743410964
|
||
|
|
PT norm = 1.05607045842735
|
||
|
|
PT2 = -0.592266406562198
|
||
|
|
rPT2 = -0.279993692989545
|
||
|
|
E+PT2 = -153.998874068927 +/- 6.452823413748648E-006
|
||
|
|
E+rPT2 = -153.686601355354 +/- 3.050569537300188E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.436608339235704 11.8807226958455
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.186802963791951 5.08316954151467
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.462077335082370 12.5737696438849
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.614442585882
|
||
|
|
Vee = 149.121156927565
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.811498020101
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -552.117378495338
|
||
|
|
Vee = 146.445727930239
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.426471266119
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3531 -154.19355764
|
||
|
|
-0.3885 -154.19504230
|
||
|
|
-0.4110 -154.19679837
|
||
|
|
-0.4285 -154.19577180
|
||
|
|
-0.4400 -154.19607475
|
||
|
|
-0.4492 -154.19716222
|
||
|
|
-0.4591 -154.20094621
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1848 -153.35899010 0.83456754 22.70974837
|
||
|
|
-0.1908 -153.35120546 0.84383684 22.96197904
|
||
|
|
-0.1920 -153.34470896 0.85208940 23.18654277
|
||
|
|
-0.1140 -153.33946696 0.85630484 23.30125059
|
||
|
|
-0.2119 -153.34864749 0.84742727 23.05967944
|
||
|
|
-0.2638 -153.45528960 0.74187262 20.18739019
|
||
|
|
-0.1331 -153.23725504 0.96369117 26.22338271
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1312
|
||
|
|
* Number of unique beta determinants 1312
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.076927 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.647998 s ] [ CPU TIME: 1520.567508 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5418
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1118579879403114E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8432255632 0.000006 0.347E-01 -153.4066082729 0.000000 0.597E+02
|
||
|
|
2 -153.9162570466 0.000004 0.270E-02 -153.4808036873 0.000029 0.233E+00
|
||
|
|
3 -153.9174994249 0.000001 0.106E-03 -153.5444435618 0.000300 0.758E-01
|
||
|
|
4 -153.9176195727 0.000000 0.407E-05 -153.5589258324 0.000206 0.136E+00
|
||
|
|
5 -153.9176259413 0.000000 0.197E-06 -153.5609617106 0.000180 0.423E-02
|
||
|
|
6 -153.9176262920 0.000000 0.682E-08 -153.5614625949 0.000069 0.339E-04
|
||
|
|
7 -153.9176263036 0.000000 0.193E-09 -153.5614959696 0.000028 0.220E-05
|
||
|
|
8 -153.9176263039 0.000000 0.549E-11 -153.5614981197 0.000004 0.748E-06
|
||
|
|
9 -153.9176263039 -0.000000 0.131E-12 -153.5614987983 0.000000 0.868E-07
|
||
|
|
10 -153.9176263039 -0.000000 0.343E-14 -153.5614988825 0.000000 0.560E-08
|
||
|
|
11 -153.9176263039 -0.000000 0.890E-16 -153.5614988876 0.000000 0.274E-09
|
||
|
|
12 -153.9176263039 -0.000000 0.330E-17 -153.5614988879 0.000000 0.245E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.086346 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.920135 s ] [ CPU TIME: 1539.961994 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.083229 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.920905 s ] [ CPU TIME: 1540.017885 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9176263039203
|
||
|
|
* S^2 of state 1 -0.4843285482248165E-12
|
||
|
|
* Energy of state 2 -153.5614988879111
|
||
|
|
* S^2 of state 2 0.7125219851220593E-10
|
||
|
|
* Saved determinants 5418
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.677655 0.2100719
|
||
|
|
# Total weight 2.677655 0.3117182
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.083485 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.138485 s ] [ CPU TIME: 1551.270507 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5418
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.083485 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.138781 s ] [ CPU TIME: 1551.293157 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5418
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9176263039203
|
||
|
|
* PT2 Energy denominator -153.5614988879111
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.085224 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.147387 s ] [ CPU TIME: 1551.909858 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5412
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.085224 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.147700 s ] [ CPU TIME: 1551.932652 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5412
|
||
|
|
* Number of comb teeth 83
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5412
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6644546702504157E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1802493357 0.635E-03 0.9734306384 0.0816901141 4.7440
|
||
|
|
40 -154.1804660637 0.660E-04 0.9735991752 0.0817717202 5.7995
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.163219 GB ] [ VIRT MEM : 8.188232 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.214989 s ] [ CPU TIME: 1970.709915 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5387
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.163219 GB ] [ VIRT MEM : 8.188232 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.215368 s ] [ CPU TIME: 1970.737977 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5387
|
||
|
|
* Number of comb teeth 14
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5387
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6644217479974031E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0421602640 0.106E-03 1.4539912442 0.1901406139 4.4165
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 7662
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.677655 0.2100719
|
||
|
|
# Total weight 2.677655 0.3117182
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.131245 GB ] [ VIRT MEM : 8.155872 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.026612 s ] [ CPU TIME: 2300.341464 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5418
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.131245 GB ] [ VIRT MEM : 8.155872 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.026905 s ] [ CPU TIME: 2300.362940 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5418
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8925517 0.6302156
|
||
|
|
# Total weight 0.8925517 0.9351547
|
||
|
|
* Correlation ratio 0.5276385014412974
|
||
|
|
|
||
|
|
Summary at N_det = 5418
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.91762630 -153.56149889
|
||
|
|
# Excit. (au) 0.00000000 0.35612742
|
||
|
|
# Excit. (eV) 0.00000000 9.69072437
|
||
|
|
# PT2 -0.26283545 0.00007306 -0.48072409 0.00000496
|
||
|
|
# rPT2 -0.24296778 0.00006754 -0.40392068 0.00000417
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18046175 0.00007306 -154.04222297 0.00000496
|
||
|
|
# E+rPT2 -154.16059409 0.00006754 -153.96541957 0.00000417
|
||
|
|
# Excit. (au) 0.00000000 0.00010332 0.13823877 0.00007323
|
||
|
|
# Excit. (eV) 0.00000000 0.00281155 3.76167012 0.00199265
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5418
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 1164
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -4.843285482248165E-013
|
||
|
|
E = -153.917626303920
|
||
|
|
Variance = 0.973594024918499
|
||
|
|
PT norm = 0.285955893998605
|
||
|
|
PT2 = -0.262835445451657
|
||
|
|
rPT2 = -0.242967782025407
|
||
|
|
E+PT2 = -154.180461749372 +/- 7.306014312554266E-005
|
||
|
|
E+rPT2 = -154.160594085946 +/- 6.753754577952014E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 7.125219851220593E-011
|
||
|
|
E = -153.561498887911
|
||
|
|
Variance = 1.45433680350674
|
||
|
|
PT norm = 0.436055930453373
|
||
|
|
PT2 = -0.480724087066429
|
||
|
|
rPT2 = -0.403920680385318
|
||
|
|
E+PT2 = -154.042222974977 +/- 4.961880971190690E-006
|
||
|
|
E+rPT2 = -153.965419568296 +/- 4.169140660508142E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.356127416009258 9.69072437187202
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.138238774394486 3.76167012125665
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.195174517649349 5.31097121403240
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.651092817833
|
||
|
|
Vee = 149.032160085031
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.862734792266
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.756321220807
|
||
|
|
Vee = 148.663608903445
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.692641792836
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3055 -154.20691878
|
||
|
|
-0.3531 -154.20221523
|
||
|
|
-0.3885 -154.20075611
|
||
|
|
-0.4110 -154.20066239
|
||
|
|
-0.4285 -154.19969062
|
||
|
|
-0.4400 -154.19949732
|
||
|
|
-0.4492 -154.19983346
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2800 -153.05665510 1.15026367 31.30028103
|
||
|
|
-0.1848 -153.22002983 0.98218539 26.72663631
|
||
|
|
-0.1908 -153.23088359 0.96987252 26.39158596
|
||
|
|
-0.1920 -153.23237053 0.96829186 26.34857391
|
||
|
|
-0.1140 -153.26289095 0.93679967 25.49162743
|
||
|
|
-0.2119 -153.22794245 0.97155487 26.43736489
|
||
|
|
-0.2638 -153.23356953 0.96626392 26.29339091
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2703
|
||
|
|
* Number of unique beta determinants 2703
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.132160 GB ] [ VIRT MEM : 8.151966 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.125001 s ] [ CPU TIME: 2307.156830 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 13070
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2544313669204712E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9176142061 0.000026 0.283E-01 -153.5614984687 0.000000 0.356E-01
|
||
|
|
2 -153.9973814122 0.000003 0.190E-02 -153.6093265015 0.000015 0.640E-01
|
||
|
|
3 -153.9984308218 0.000001 0.812E-04 -153.6129411763 0.000017 0.354E+00
|
||
|
|
4 -153.9985370633 0.000000 0.316E-05 -153.6141245376 0.000013 0.275E-02
|
||
|
|
5 -153.9985423512 0.000000 0.161E-06 -153.6145894937 0.000009 0.615E-04
|
||
|
|
6 -153.9985426390 0.000000 0.566E-08 -153.6146452421 0.000004 0.423E-05
|
||
|
|
7 -153.9985426498 0.000000 0.181E-09 -153.6146498257 0.000002 0.287E-06
|
||
|
|
8 -153.9985426501 0.000000 0.620E-11 -153.6146501240 0.000001 0.400E-07
|
||
|
|
9 -153.9985426501 -0.000000 0.207E-12 -153.6146501655 0.000000 0.103E-07
|
||
|
|
10 -153.9985426501 -0.000000 0.660E-14 -153.6146501761 0.000000 0.973E-09
|
||
|
|
11 -153.9985426501 -0.000000 0.170E-15 -153.6146501771 0.000000 0.487E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.148251 GB ] [ VIRT MEM : 8.163662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.438591 s ] [ CPU TIME: 2329.639137 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.143604 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.439654 s ] [ CPU TIME: 2329.716253 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9985426501298
|
||
|
|
* S^2 of state 1 -0.7110180551625392E-12
|
||
|
|
* Energy of state 2 -153.6146501770846
|
||
|
|
* S^2 of state 2 0.3680116020389677E-10
|
||
|
|
* Saved determinants 13070
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8925517 0.6302156
|
||
|
|
# Total weight 0.8925517 0.8183930
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.145355 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.815397 s ] [ CPU TIME: 2347.193198 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13066
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.145355 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.815734 s ] [ CPU TIME: 2347.217759 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13066
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -153.9985426501298
|
||
|
|
* PT2 Energy denominator -153.6146501770846
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.147263 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.826003 s ] [ CPU TIME: 2347.954616 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13062
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.147263 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.826304 s ] [ CPU TIME: 2347.976987 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13062
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 13432
|
||
|
|
* Number of fragmented tasks 370
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1505720642954111
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1825640391 0.124E-02 0.7545524141 0.0518436893 5.5841
|
||
|
|
22 -154.1812644495 0.261E-03 0.7475707483 0.0515480561 6.6233
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.351902 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.017686 s ] [ CPU TIME: 2851.073896 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.351902 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.018003 s ] [ CPU TIME: 2851.097243 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13000
|
||
|
|
* Number of comb teeth 36
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 13149
|
||
|
|
* Number of fragmented tasks 149
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1505670920014381
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0323854973 0.485E-03 1.3530952980 0.1491553981 5.2111
|
||
|
|
346 -154.0325087161 0.900E-05 1.3528564905 0.1492285450 6.7559
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 18483
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8925517 0.6302156
|
||
|
|
# Total weight 0.8925517 0.8183930
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.361462 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.946671 s ] [ CPU TIME: 3338.034480 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13066
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.361462 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.946981 s ] [ CPU TIME: 3338.057424 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13066
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2975172 1.890647
|
||
|
|
# Total weight 0.2975172 2.455179
|
||
|
|
* Correlation ratio 0.6696633489565366
|
||
|
|
|
||
|
|
Summary at N_det = 13070
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.99854265 -153.61465018
|
||
|
|
# Excit. (au) 0.00000000 0.38389247
|
||
|
|
# Excit. (eV) 0.00000000 10.44625035
|
||
|
|
# PT2 -0.18275493 0.00021052 -0.41786109 0.00000874
|
||
|
|
# rPT2 -0.17379355 0.00020019 -0.36360119 0.00000761
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18129758 0.00021052 -154.03251126 0.00000874
|
||
|
|
# E+rPT2 -154.17233620 0.00020019 -153.97825137 0.00000761
|
||
|
|
# Excit. (au) 0.00000000 0.00029772 0.14878631 0.00021070
|
||
|
|
# Excit. (eV) 0.00000000 0.00810129 4.04868343 0.00573342
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 13070
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 2702
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -7.110180551625392E-013
|
||
|
|
E = -153.998542650130
|
||
|
|
Variance = 0.747587080189920
|
||
|
|
PT norm = 0.227075599015633
|
||
|
|
PT2 = -0.182754928505008
|
||
|
|
rPT2 = -0.173793554507307
|
||
|
|
E+PT2 = -154.181297578635 +/- 2.105175335312356E-004
|
||
|
|
E+rPT2 = -154.172336204637 +/- 2.001948223109189E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.680116020389677E-011
|
||
|
|
E = -153.614650177085
|
||
|
|
Variance = 1.35286815785325
|
||
|
|
PT norm = 0.386301870091836
|
||
|
|
PT2 = -0.417861086680638
|
||
|
|
rPT2 = -0.363601194934990
|
||
|
|
E+PT2 = -154.032511263765 +/- 8.743646260969204E-006
|
||
|
|
E+rPT2 = -153.978251372020 +/- 7.608270618907984E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.383892473045137 10.4462503516439
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.148786314869506 4.04868342871268
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.194084832617449 5.28131936241527
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.688920913262
|
||
|
|
Vee = 148.931965314525
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.919841311992
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.678168893878
|
||
|
|
Vee = 148.480521209162
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.744425871016
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2430 -154.20183714
|
||
|
|
-0.3055 -154.20374885
|
||
|
|
-0.3531 -154.20243880
|
||
|
|
-0.3885 -154.20169187
|
||
|
|
-0.4110 -154.20153520
|
||
|
|
-0.4285 -154.20093900
|
||
|
|
-0.4400 -154.20075045
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4039 -154.09396860 0.10786854 2.93525363
|
||
|
|
-0.2800 -153.02588719 1.17786167 32.05126096
|
||
|
|
-0.1848 -153.18366145 1.01877735 27.72235449
|
||
|
|
-0.1908 -153.19283339 1.00885848 27.45244837
|
||
|
|
-0.1920 -153.19347937 1.00805583 27.43060706
|
||
|
|
-0.1140 -153.23187295 0.96906604 26.36964048
|
||
|
|
-0.2119 -153.18920724 1.01154321 27.52550357
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 6066
|
||
|
|
* Number of unique beta determinants 6066
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.368774 GB ] [ VIRT MEM : 8.344875 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.078966 s ] [ CPU TIME: 3347.304518 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 31323
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5958515033125877E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9983455575 0.000125 0.960E-02 -153.6146800379 0.000022 0.820E-01
|
||
|
|
2 -154.0281384958 0.000002 0.352E-03 -153.7948302413 0.000013 0.284E-01
|
||
|
|
3 -154.0284695995 0.000000 0.462E-04 -153.8089116430 0.000015 0.304E-02
|
||
|
|
4 -154.0285205704 0.000000 0.222E-05 -153.8133064480 0.000012 0.489E-03
|
||
|
|
5 -154.0285239443 0.000000 0.795E-07 -153.8139107140 0.000004 0.254E-04
|
||
|
|
6 -154.0285240896 0.000000 0.338E-08 -153.8139499903 0.000001 0.154E-05
|
||
|
|
7 -154.0285240958 0.000000 0.144E-09 -153.8139523211 0.000000 0.842E-07
|
||
|
|
8 -154.0285240961 0.000000 0.764E-11 -153.8139524450 0.000000 0.660E-08
|
||
|
|
9 -154.0285240961 0.000000 0.609E-12 -153.8139524544 0.000000 0.906E-09
|
||
|
|
10 -154.0285240961 0.000000 0.342E-13 -153.8139524557 0.000000 0.801E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.413284 GB ] [ VIRT MEM : 8.388527 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.876514 s ] [ CPU TIME: 3403.787045 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.397903 GB ] [ VIRT MEM : 8.367355 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.878965 s ] [ CPU TIME: 3403.961273 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0285240960930
|
||
|
|
* S^2 of state 1 0.2193797728882580E-11
|
||
|
|
* Energy of state 2 -153.8139524556991
|
||
|
|
* S^2 of state 2 0.1405825207906817E-09
|
||
|
|
* Saved determinants 31323
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2975172 1.890647
|
||
|
|
# Total weight 0.2975172 2.144531
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.388233 GB ] [ VIRT MEM : 8.356113 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50.632240 s ] [ CPU TIME: 3439.955918 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31286
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.388233 GB ] [ VIRT MEM : 8.356113 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50.632631 s ] [ CPU TIME: 3439.984193 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31286
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* PT2 Energy denominator -154.0285240960930
|
||
|
|
* PT2 Energy denominator -153.8139524556991
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.395641 GB ] [ VIRT MEM : 8.363277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50.661363 s ] [ CPU TIME: 3442.018665 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31179
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.395641 GB ] [ VIRT MEM : 8.363277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50.662021 s ] [ CPU TIME: 3442.065815 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31179
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* Number of tasks 36567
|
||
|
|
* Number of fragmented tasks 4530
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3512245168164372
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1839795914 0.130E-02 0.6619069916 0.0419152825 3.8569
|
||
|
|
7 -154.1841540207 0.927E-03 0.6638115684 0.0419120241 5.6652
|
||
|
|
12 -154.1838835423 0.606E-03 0.6619886108 0.0418765556 6.7315
|
||
|
|
17 -154.1835331348 0.413E-03 0.6603061026 0.0418024040 7.8743
|
||
|
|
20 -154.1836252758 0.355E-03 0.6614013943 0.0417952122 9.0302
|
||
|
|
23 -154.1839383547 0.315E-03 0.6628792641 0.0418635135 10.2082
|
||
|
|
28 -154.1838005599 0.253E-03 0.6622229147 0.0418325980 11.3072
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.819275 GB ] [ VIRT MEM : 8.718609 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.891197 s ] [ CPU TIME: 4372.701263 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31247
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.819275 GB ] [ VIRT MEM : 8.718609 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.891574 s ] [ CPU TIME: 4372.728719 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31247
|
||
|
|
* Number of comb teeth 99
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* Number of tasks 36005
|
||
|
|
* Number of fragmented tasks 4074
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3512278485670686
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0123460135 0.695E-03 0.8016043144 0.0557425747 3.7728
|
||
|
|
6 -154.0123176119 0.423E-03 0.8016634753 0.0557487691 5.2730
|
||
|
|
7 -154.0122908261 0.312E-03 0.8021818614 0.0557178602 7.0539
|
||
|
|
15 -154.0125700561 0.193E-03 0.8034393014 0.0557851888 8.7049
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 44297
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2975172 1.890647
|
||
|
|
# Total weight 0.2975172 2.144531
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.805866 GB ] [ VIRT MEM : 8.706127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72.733200 s ] [ CPU TIME: 4996.987296 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31286
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.805866 GB ] [ VIRT MEM : 8.706127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72.733573 s ] [ CPU TIME: 4997.014015 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31286
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.1570038 3.375000
|
||
|
|
# Total weight 0.1570038 3.828209
|
||
|
|
* Correlation ratio 0.7195752711597775
|
||
|
|
|
||
|
|
Summary at N_det = 31323
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.02852410 -153.81395246
|
||
|
|
# Excit. (au) 0.00000000 0.21457164
|
||
|
|
# Excit. (eV) 0.00000000 5.83879401
|
||
|
|
# PT2 -0.15521565 0.00023995 -0.19870118 0.00019938
|
||
|
|
# rPT2 -0.14898497 0.00023032 -0.18819867 0.00018884
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18373974 0.00023995 -154.01265364 0.00019938
|
||
|
|
# E+rPT2 -154.17750907 0.00023032 -154.00215113 0.00018884
|
||
|
|
# Excit. (au) 0.00000000 0.00033934 0.17108610 0.00031198
|
||
|
|
# Excit. (eV) 0.00000000 0.00923400 4.65549181 0.00848929
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 31323
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 6224
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.193797728882580E-012
|
||
|
|
E = -154.028524096093
|
||
|
|
Variance = 0.661875294028200
|
||
|
|
PT norm = 0.204501416329726
|
||
|
|
PT2 = -0.155215645548736
|
||
|
|
rPT2 = -0.148984970530755
|
||
|
|
E+PT2 = -154.183739741642 +/- 2.399517304604494E-004
|
||
|
|
E+rPT2 = -154.177509066624 +/- 2.303195748409834E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.405825207906817E-010
|
||
|
|
E = -153.813952455699
|
||
|
|
Variance = 0.803823878737814
|
||
|
|
PT norm = 0.236231746652315
|
||
|
|
PT2 = -0.198701182902266
|
||
|
|
rPT2 = -0.188198673474229
|
||
|
|
E+PT2 = -154.012653638601 +/- 1.993785917136187E-004
|
||
|
|
E+rPT2 = -154.002151129173 +/- 1.888402773028231E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.214571640393842 5.83879401473295
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.171086103040313 4.65549180964564
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.175357937450372 4.77173439016374
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.756920086587
|
||
|
|
Vee = 148.922081987073
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.967742366805
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.076706594779
|
||
|
|
Vee = 147.650138024145
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.774044478319
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1738 -154.20857407
|
||
|
|
-0.2430 -154.20367130
|
||
|
|
-0.3055 -154.20437714
|
||
|
|
-0.3531 -154.20333665
|
||
|
|
-0.3885 -154.20269146
|
||
|
|
-0.4110 -154.20248793
|
||
|
|
-0.4285 -154.20200171
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3636 -154.02779445 0.18077962 4.91926597
|
||
|
|
-0.4039 -154.03293193 0.17073937 4.64605669
|
||
|
|
-0.2800 -153.85928067 0.34509648 9.39055717
|
||
|
|
-0.1848 -153.57435210 0.62898456 17.11554830
|
||
|
|
-0.1908 -153.46617480 0.73651666 20.04164694
|
||
|
|
-0.1920 -153.40587337 0.79661457 21.67699496
|
||
|
|
-0.1140 -153.35851810 0.84348361 22.95236701
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 13418
|
||
|
|
* Number of unique beta determinants 13418
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.815426 GB ] [ VIRT MEM : 8.709522 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 73.127015 s ] [ CPU TIME: 5024.967628 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 75640
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1400774531066418
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0285174604 0.000004 0.137E-02 -153.8137542200 0.000141 0.287E-01
|
||
|
|
2 -154.0334794687 0.000000 0.120E-03 -153.9026395867 0.000006 0.128E-02
|
||
|
|
3 -154.0336097769 0.000000 0.131E-04 -153.9040160849 0.000001 0.130E-03
|
||
|
|
4 -154.0336267708 0.000000 0.304E-05 -153.9041587636 0.000000 0.199E-04
|
||
|
|
5 -154.0336295698 0.000000 0.140E-06 -153.9041764036 0.000000 0.183E-05
|
||
|
|
6 -154.0336297489 0.000000 0.635E-08 -153.9041787283 0.000000 0.135E-06
|
||
|
|
7 -154.0336297604 0.000000 0.309E-09 -153.9041789673 0.000000 0.955E-08
|
||
|
|
8 -154.0336297609 0.000000 0.140E-10 -153.9041789847 0.000000 0.593E-09
|
||
|
|
9 -154.0336297610 0.000000 0.697E-12 -153.9041789858 0.000000 0.449E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.898132 GB ] [ VIRT MEM : 8.810009 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.863901 s ] [ CPU TIME: 5221.495296 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.864464 GB ] [ VIRT MEM : 8.758732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.868515 s ] [ CPU TIME: 5221.827538 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0336297609716
|
||
|
|
* S^2 of state 1 0.1165987475608464E-11
|
||
|
|
* Energy of state 2 -153.9041789857743
|
||
|
|
* S^2 of state 2 0.2243877521249643E-09
|
||
|
|
* Saved determinants 75640
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.1570038 3.375000
|
||
|
|
# Total weight 0.1570038 3.888803
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.834553 GB ] [ VIRT MEM : 8.724548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 77.204381 s ] [ CPU TIME: 5271.625851 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 75412
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.834553 GB ] [ VIRT MEM : 8.724548 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 77.204924 s ] [ CPU TIME: 5271.665173 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 75412
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
* PT2 Energy denominator -154.0336297609716
|
||
|
|
* PT2 Energy denominator -153.9041789857743
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.853733 GB ] [ VIRT MEM : 8.743172 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 77.254953 s ] [ CPU TIME: 5275.257675 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 74895
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.853733 GB ] [ VIRT MEM : 8.743172 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 77.255400 s ] [ CPU TIME: 5275.290565 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 74895
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
* Number of tasks 82841
|
||
|
|
* Number of fragmented tasks 5144
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8383482122793794
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1839115540 0.128E-02 0.6439322079 0.0401361910 5.3694
|
||
|
|
5 -154.1841341396 0.694E-03 0.6468717715 0.0401050330 6.6884
|
||
|
|
7 -154.1838812855 0.496E-03 0.6460729639 0.0400278531 7.8714
|
||
|
|
11 -154.1843950692 0.349E-03 0.6492706456 0.0401255618 11.6527
|
||
|
|
18 -154.1842854085 0.317E-03 0.6490383052 0.0400924860 13.2644
|
||
|
|
20 -154.1842746720 0.287E-03 0.6489006924 0.0400985885 15.8754
|
||
|
|
34 -154.1844592601 0.264E-03 0.6499205030 0.0401310465 17.0230
|
||
|
|
35 -154.1844518708 0.256E-03 0.6498195324 0.0401315646 18.0765
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.616646 GB ] [ VIRT MEM : 9.359264 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96.278058 s ] [ CPU TIME: 6615.790780 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 75385
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.616646 GB ] [ VIRT MEM : 9.359264 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 96.278538 s ] [ CPU TIME: 6615.825311 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 75385
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
* Number of tasks 87713
|
||
|
|
* Number of fragmented tasks 9376
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8383724352344870
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0233126314 0.234E-02 0.5474398470 0.0291914835 7.7453
|
||
|
|
4 -154.0222207135 0.199E-02 0.5417933754 0.0289761529 9.1464
|
||
|
|
6 -154.0227244794 0.125E-02 0.5439277986 0.0291303471 11.0214
|
||
|
|
8 -154.0228494462 0.945E-03 0.5429884805 0.0292345443 14.8913
|
||
|
|
15 -154.0222074287 0.587E-03 0.5404220311 0.0290620953 17.0656
|
||
|
|
17 -154.0221746595 0.501E-03 0.5407958850 0.0290299286 18.8689
|
||
|
|
22 -154.0222356696 0.463E-03 0.5417679809 0.0290138783 20.6344
|
||
|
|
27 -154.0221787456 0.402E-03 0.5416249015 0.0289974080 22.3465
|
||
|
|
29 -154.0221602038 0.371E-03 0.5412766823 0.0290037263 24.0144
|
||
|
|
34 -154.0221079640 0.334E-03 0.5411776254 0.0289912692 26.3365
|
||
|
|
41 -154.0221909385 0.277E-03 0.5417698127 0.0290012450 29.3552
|
||
|
|
42 -154.0221762156 0.271E-03 0.5415030982 0.0290034638 32.5214
|
||
|
|
60 -154.0223594652 0.235E-03 0.5426639707 0.0290290231 34.0096
|
||
|
|
63 -154.0223670214 0.225E-03 0.5426855656 0.0290312246 36.0582
|
||
|
|
71 -154.0223307362 0.194E-03 0.5426311464 0.0290211923 37.8821
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 106971
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.1570038 3.375000
|
||
|
|
# Total weight 0.1570038 3.888803
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.663166 GB ] [ VIRT MEM : 9.382942 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 134.700560 s ] [ CPU TIME: 9344.400126 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 75412
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.663166 GB ] [ VIRT MEM : 9.382942 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 134.701017 s ] [ CPU TIME: 9344.433524 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 75412
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4710113 1.412766
|
||
|
|
# Total weight 0.4710113 1.627843
|
||
|
|
* Correlation ratio 0.7275602697451571
|
||
|
|
|
||
|
|
Summary at N_det = 75640
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.03362976 -153.90417899
|
||
|
|
# Excit. (au) 0.00000000 0.12945078
|
||
|
|
# Excit. (eV) 0.00000000 3.52253639
|
||
|
|
# PT2 -0.15089029 0.00024462 -0.11816095 0.00019369
|
||
|
|
# rPT2 -0.14506597 0.00023517 -0.11482850 0.00018823
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18452005 0.00024462 -154.02233994 0.00019369
|
||
|
|
# E+rPT2 -154.17869573 0.00023517 -154.01900749 0.00018823
|
||
|
|
# Excit. (au) 0.00000000 0.00034594 0.16218012 0.00031201
|
||
|
|
# Excit. (eV) 0.00000000 0.00941348 4.41314744 0.00849034
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 75640
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 13089
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.165987475608464E-012
|
||
|
|
E = -154.033629760972
|
||
|
|
Variance = 0.650092796551456
|
||
|
|
PT norm = 0.200373318834380
|
||
|
|
PT2 = -0.150890289621927
|
||
|
|
rPT2 = -0.145065968328118
|
||
|
|
E+PT2 = -154.184520050594 +/- 2.446157847396756E-004
|
||
|
|
E+rPT2 = -154.178695729300 +/- 2.351736865938589E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.243877521249643E-010
|
||
|
|
E = -153.904178985774
|
||
|
|
Variance = 0.542746575424373
|
||
|
|
PT norm = 0.170355685390975
|
||
|
|
PT2 = -0.118160949634957
|
||
|
|
rPT2 = -0.114828504760827
|
||
|
|
E+PT2 = -154.022339935409 +/- 1.936905106704138E-004
|
||
|
|
E+rPT2 = -154.019007490535 +/- 1.882279365167240E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.129450775197370 3.52253638942042
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.162180115184339 4.41314744161407
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.159688238764659 4.34534000397703
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.744163351869
|
||
|
|
Vee = 148.892999467488
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.978962486794
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.128107234977
|
||
|
|
Vee = 147.559857033145
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.825499579442
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1490 -154.22262129
|
||
|
|
-0.1738 -154.20998920
|
||
|
|
-0.2430 -154.20463974
|
||
|
|
-0.3055 -154.20494161
|
||
|
|
-0.3531 -154.20396288
|
||
|
|
-0.3885 -154.20335155
|
||
|
|
-0.4110 -154.20313059
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1882 -154.04538866 0.17723263 4.82274743
|
||
|
|
-0.3636 -154.03508918 0.17490002 4.75927389
|
||
|
|
-0.4039 -154.03721760 0.16742214 4.55579033
|
||
|
|
-0.2800 -153.99075128 0.21419033 5.82841802
|
||
|
|
-0.1848 -153.82147974 0.38248314 10.40790053
|
||
|
|
-0.1908 -153.72362046 0.47973109 13.05415294
|
||
|
|
-0.1920 -153.65669560 0.54643499 14.86925929
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 29279
|
||
|
|
* Number of unique alpha determinants 29279
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.685005 GB ] [ VIRT MEM : 9.403736 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 135.935913 s ] [ CPU TIME: 9432.844340 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 182599
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3287826925516129
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0336240854 0.000006 0.153E-01 -153.9040296081 0.000197 0.917E-02
|
||
|
|
2 -154.0833169370 0.000001 0.533E-03 -153.9336428118 0.000009 0.242E-02
|
||
|
|
3 -154.0838374883 0.000000 0.801E-04 -153.9352793756 0.000001 0.424E-03
|
||
|
|
4 -154.0839202344 0.000000 0.697E-05 -153.9362334850 0.000001 0.172E-03
|
||
|
|
5 -154.0839348216 0.000000 0.117E-05 -153.9364952198 0.000001 0.135E-04
|
||
|
|
6 -154.0839367304 0.000000 0.923E-07 -153.9365175508 0.000000 0.114E-05
|
||
|
|
7 -154.0839369108 0.000000 0.611E-08 -153.9365196946 0.000000 0.104E-06
|
||
|
|
8 -154.0839369227 0.000000 0.424E-09 -153.9365198819 0.000000 0.924E-08
|
||
|
|
9 -154.0839369236 0.000000 0.338E-10 -153.9365198992 0.000000 0.943E-09
|
||
|
|
10 -154.0839369236 0.000000 0.189E-11 -153.9365199010 0.000000 0.774E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.881962 GB ] [ VIRT MEM : 9.645676 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 146.979586 s ] [ CPU TIME: 10220.621129 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.792236 GB ] [ VIRT MEM : 9.522621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 146.990979 s ] [ CPU TIME: 10221.440622 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0839369236261
|
||
|
|
* S^2 of state 1 0.3762898495785720E-11
|
||
|
|
* Energy of state 2 -153.9365199009508
|
||
|
|
* S^2 of state 2 0.2229371024816434E-10
|
||
|
|
* Saved determinants 182599
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4710113 1.412766
|
||
|
|
# Total weight 0.4710113 1.746989
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.305153 GB ] [ VIRT MEM : 9.025219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.922515 s ] [ CPU TIME: 10291.507327 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 181607
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.305153 GB ] [ VIRT MEM : 9.025219 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.923223 s ] [ CPU TIME: 10291.558322 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 181607
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* PT2 Energy denominator -154.0839369236261
|
||
|
|
* PT2 Energy denominator -153.9365199009508
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.351547 GB ] [ VIRT MEM : 9.071983 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150.043840 s ] [ CPU TIME: 10300.209832 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 178910
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.351547 GB ] [ VIRT MEM : 9.071983 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150.044550 s ] [ CPU TIME: 10300.261426 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 178910
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 18
|
||
|
|
* Number of tasks 209546
|
||
|
|
* Number of fragmented tasks 7552
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.013959600403905
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1902934535 0.983E-03 0.5075187781 0.0253432715 10.9753
|
||
|
|
4 -154.1903247924 0.477E-03 0.5074830406 0.0253588377 15.4506
|
||
|
|
9 -154.1898136513 0.531E-03 0.5022793847 0.0253537706 18.3770
|
||
|
|
14 -154.1901107758 0.375E-03 0.5048037199 0.0253844840 20.2619
|
||
|
|
15 -154.1901691315 0.337E-03 0.5049392728 0.0254013189 21.4571
|
||
|
|
19 -154.1898819384 0.294E-03 0.5024549939 0.0253732452 23.5211
|
||
|
|
21 -154.1898233565 0.287E-03 0.5018547234 0.0253705939 27.9811
|
||
|
|
28 -154.1900451005 0.298E-03 0.5035097170 0.0253959904 30.4542
|
||
|
|
34 -154.1901529993 0.255E-03 0.5039057605 0.0254246263 35.6092
|
||
|
|
43 -154.1899088595 0.229E-03 0.5021460416 0.0253908598 37.1291
|
||
|
|
44 -154.1899154625 0.221E-03 0.5022171070 0.0253901935 38.1663
|
||
|
|
46 -154.1899501979 0.221E-03 0.5025890891 0.0253911407 39.5422
|
||
|
|
48 -154.1900126758 0.222E-03 0.5027425682 0.0254096989 41.3082
|
||
|
|
56 -154.1900415994 0.202E-03 0.5032200566 0.0254065023 44.2136
|
||
|
|
63 -154.1899151884 0.183E-03 0.5021643550 0.0253954882 47.6700
|
||
|
|
71 -154.1898877117 0.175E-03 0.5020509892 0.0253879757 48.9807
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066799 GB ] [ VIRT MEM : 9.647324 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 200.156999 s ] [ CPU TIME: 13835.423344 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 181499
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066799 GB ] [ VIRT MEM : 9.647324 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 200.157711 s ] [ CPU TIME: 13835.474400 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 181499
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* Number of tasks 229643
|
||
|
|
* Number of fragmented tasks 13253
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.014125994332135
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0311429725 0.170E-02 0.4624626201 0.0214991001 14.4278
|
||
|
|
5 -154.0313874894 0.102E-02 0.4645809012 0.0214896194 18.4310
|
||
|
|
7 -154.0312789612 0.629E-03 0.4643186373 0.0214584369 22.5181
|
||
|
|
9 -154.0318793809 0.643E-03 0.4695376483 0.0215087539 27.3644
|
||
|
|
14 -154.0320179358 0.562E-03 0.4704920932 0.0215408087 29.3669
|
||
|
|
15 -154.0318625927 0.522E-03 0.4698063371 0.0215083554 31.1558
|
||
|
|
17 -154.0321153461 0.503E-03 0.4708819449 0.0215628966 32.5730
|
||
|
|
18 -154.0323379693 0.525E-03 0.4728528608 0.0215809138 34.5707
|
||
|
|
23 -154.0328281336 0.505E-03 0.4767405637 0.0216307562 37.3509
|
||
|
|
26 -154.0326289046 0.512E-03 0.4757974058 0.0215897053 38.8097
|
||
|
|
28 -154.0328042028 0.492E-03 0.4767573389 0.0216222154 41.1279
|
||
|
|
29 -154.0327473209 0.478E-03 0.4767202965 0.0216043336 42.6798
|
||
|
|
31 -154.0326997597 0.429E-03 0.4763581619 0.0216004292 44.5589
|
||
|
|
32 -154.0326219650 0.422E-03 0.4757519784 0.0215928226 47.3929
|
||
|
|
39 -154.0326130252 0.344E-03 0.4754574792 0.0215970686 50.5939
|
||
|
|
40 -154.0326243708 0.342E-03 0.4752139463 0.0216113494 51.6001
|
||
|
|
42 -154.0326296325 0.327E-03 0.4751913324 0.0216129482 52.8031
|
||
|
|
43 -154.0326352470 0.319E-03 0.4753820701 0.0216092156 56.9955
|
||
|
|
47 -154.0326387984 0.278E-03 0.4753478008 0.0216095391 58.0488
|
||
|
|
49 -154.0326430589 0.279E-03 0.4755306258 0.0216046222 59.0730
|
||
|
|
52 -154.0326526193 0.262E-03 0.4755027967 0.0216074097 60.7175
|
||
|
|
55 -154.0326622208 0.243E-03 0.4754982936 0.0216110213 62.3776
|
||
|
|
60 -154.0325905106 0.224E-03 0.4753321171 0.0215897773 63.5490
|
||
|
|
63 -154.0326632826 0.218E-03 0.4758684794 0.0215991724 64.8971
|
||
|
|
65 -154.0326605468 0.213E-03 0.4759228415 0.0215967613 66.8429
|
||
|
|
68 -154.0326604481 0.211E-03 0.4757792744 0.0216009502 68.1509
|
||
|
|
69 -154.0326532502 0.208E-03 0.4758599628 0.0215958078 69.3328
|
||
|
|
74 -154.0326655123 0.202E-03 0.4761466178 0.0215909660 72.2424
|
||
|
|
77 -154.0327105497 0.197E-03 0.4762178783 0.0216051487 74.3925
|
||
|
|
85 -154.0329073888 0.217E-03 0.4772936069 0.0216426004 76.1473
|
||
|
|
87 -154.0329258670 0.215E-03 0.4774272251 0.0216455127 81.5388
|
||
|
|
100 -154.0327147765 0.192E-03 0.4762823558 0.0216043225 83.3821
|
||
|
|
104 -154.0326667832 0.188E-03 0.4760643969 0.0215925098 87.1833
|
||
|
|
114 -154.0327266896 0.172E-03 0.4766116239 0.0215971941 88.7128
|
||
|
|
118 -154.0326921719 0.168E-03 0.4764444432 0.0215897206 90.3131
|
||
|
|
119 -154.0326914818 0.167E-03 0.4764276534 0.0215900777 93.2032
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 258233
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4710113 1.412766
|
||
|
|
# Total weight 0.4710113 1.746989
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.312878 GB ] [ VIRT MEM : 9.780315 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 294.228239 s ] [ CPU TIME: 20518.639745 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 181607
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.312878 GB ] [ VIRT MEM : 9.780315 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 294.228974 s ] [ CPU TIME: 20518.692543 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 181607
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.134415 0.7821112
|
||
|
|
# Total weight 1.134415 0.9671378
|
||
|
|
* Correlation ratio 0.8090419885117737
|
||
|
|
|
||
|
|
Summary at N_det = 182599
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.08393692 -153.93651990
|
||
|
|
# Excit. (au) 0.00000000 0.14741702
|
||
|
|
# Excit. (eV) 0.00000000 4.01142308
|
||
|
|
# PT2 -0.10593446 0.00015652 -0.09617158 0.00016707
|
||
|
|
# rPT2 -0.10331287 0.00015265 -0.09413911 0.00016354
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18987138 0.00015652 -154.03269148 0.00016707
|
||
|
|
# E+rPT2 -154.18724979 0.00015265 -154.03065901 0.00016354
|
||
|
|
# Excit. (au) 0.00000000 0.00022136 0.15717990 0.00022894
|
||
|
|
# Excit. (eV) 0.00000000 0.00602341 4.27708463 0.00622975
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 182599
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 26193
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.762898495785720E-012
|
||
|
|
E = -154.083936923626
|
||
|
|
Variance = 0.502202700051553
|
||
|
|
PT norm = 0.159296119920042
|
||
|
|
PT2 = -0.105934459144605
|
||
|
|
rPT2 = -0.103312868873894
|
||
|
|
E+PT2 = -154.189871382771 +/- 1.565223883178654E-004
|
||
|
|
E+rPT2 = -154.187249792500 +/- 1.526488841373004E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.229371024816434E-011
|
||
|
|
E = -153.936519900951
|
||
|
|
Variance = 0.476427653448144
|
||
|
|
PT norm = 0.146935624201527
|
||
|
|
PT2 = -9.617158089451652E-002
|
||
|
|
rPT2 = -9.413911019461918E-002
|
||
|
|
E+PT2 = -154.032691481845 +/- 1.670743935483959E-004
|
||
|
|
E+rPT2 = -154.030659011145 +/- 1.635434771754740E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.147417022675256 4.01142307569709
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.157179900925345 4.27708462812105
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156590781354538 4.26105386181067
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.822698637316
|
||
|
|
Vee = 148.869715128403
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.030474948670
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.556823068406
|
||
|
|
Vee = 147.859404014169
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.922327516671
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1451 -154.20841576
|
||
|
|
-0.1490 -154.20894351
|
||
|
|
-0.1738 -154.20915249
|
||
|
|
-0.2430 -154.20622412
|
||
|
|
-0.3055 -154.20589722
|
||
|
|
-0.3531 -154.20496191
|
||
|
|
-0.3885 -154.20435940
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1148 -154.08367476 0.12474100 3.39437682
|
||
|
|
-0.1882 -154.05483718 0.15410633 4.19344843
|
||
|
|
-0.3636 -154.04199093 0.16716156 4.54869952
|
||
|
|
-0.4039 -154.04295979 0.16326433 4.44265037
|
||
|
|
-0.2800 -154.02674126 0.17915596 4.87508391
|
||
|
|
-0.1848 -153.92036290 0.28459901 7.74433647
|
||
|
|
-0.1908 -153.84942844 0.35493096 9.65816720
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 62207
|
||
|
|
* Number of unique alpha determinants 62207
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.814178 GB ] [ VIRT MEM : 9.266632 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 298.520740 s ] [ CPU TIME: 20826.001929 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 440415
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.7679735571146011
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0838903119 0.000027 0.976E-02 -153.9362565952 0.000151 0.502E-02
|
||
|
|
2 -154.1160444756 0.000001 0.325E-03 -153.9536749501 0.000004 0.120E-02
|
||
|
|
3 -154.1165387009 0.000000 0.278E-04 -153.9545760421 0.000001 0.250E-03
|
||
|
|
4 -154.1165897194 0.000000 0.585E-05 -153.9551542800 0.000002 0.940E-04
|
||
|
|
5 -154.1165998736 0.000000 0.122E-05 -153.9553502356 0.000000 0.920E-05
|
||
|
|
6 -154.1166017331 0.000000 0.105E-06 -153.9553674450 0.000000 0.110E-05
|
||
|
|
7 -154.1166019666 0.000000 0.914E-08 -153.9553696135 0.000000 0.114E-06
|
||
|
|
8 -154.1166019849 0.000000 0.713E-09 -153.9553698197 0.000000 0.883E-08
|
||
|
|
9 -154.1166019865 0.000000 0.884E-10 -153.9553698375 0.000000 0.119E-08
|
||
|
|
10 -154.1166019867 0.000000 0.904E-11 -153.9553698395 0.000000 0.131E-09
|
||
|
|
11 -154.1166019867 0.000000 0.120E-11 -153.9553698397 0.000000 0.250E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.242290 GB ] [ VIRT MEM : 9.754700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 340.205758 s ] [ CPU TIME: 23710.323334 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.733856 GB ] [ VIRT MEM : 9.185810 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 340.284239 s ] [ CPU TIME: 23715.960469 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1166019867309
|
||
|
|
* S^2 of state 1 0.5108536621741388E-12
|
||
|
|
* Energy of state 2 -153.9553698397427
|
||
|
|
* S^2 of state 2 0.4446635264831644E-10
|
||
|
|
* Saved determinants 440415
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.134415 0.7821112
|
||
|
|
# Total weight 1.134415 1.029442
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.715099 GB ] [ VIRT MEM : 9.160683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 347.055615 s ] [ CPU TIME: 23825.708749 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 437384
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.715099 GB ] [ VIRT MEM : 9.160683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 347.056911 s ] [ CPU TIME: 23825.802245 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 437384
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 44
|
||
|
|
* PT2 Energy denominator -154.1166019867309
|
||
|
|
* PT2 Energy denominator -153.9553698397427
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.864586 GB ] [ VIRT MEM : 9.311317 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 347.393333 s ] [ CPU TIME: 23849.960936 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 429672
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.864586 GB ] [ VIRT MEM : 9.311317 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 347.394604 s ] [ CPU TIME: 23850.052812 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 429672
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 43
|
||
|
|
* Number of tasks 503376
|
||
|
|
* Number of fragmented tasks 9953
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.847712388038635
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1959713712 0.100E-02 0.4207277067 0.0165282876 24.6128
|
||
|
|
4 -154.1957752472 0.905E-03 0.4181592589 0.0165189537 28.4437
|
||
|
|
5 -154.1959402383 0.707E-03 0.4174305962 0.0165964669 32.5813
|
||
|
|
6 -154.1960822918 0.588E-03 0.4179048420 0.0166494629 34.5535
|
||
|
|
7 -154.1957243635 0.691E-03 0.4160886505 0.0165759183 40.0748
|
||
|
|
11 -154.1956742923 0.500E-03 0.4163368879 0.0165399482 44.8500
|
||
|
|
14 -154.1954118172 0.700E-03 0.4147554314 0.0164884214 49.8511
|
||
|
|
15 -154.1958521244 0.791E-03 0.4165660221 0.0165890636 52.4837
|
||
|
|
19 -154.1957137519 0.659E-03 0.4158945235 0.0165509354 53.5327
|
||
|
|
20 -154.1953986328 0.690E-03 0.4135703599 0.0165120839 57.0422
|
||
|
|
21 -154.1953113927 0.662E-03 0.4130039228 0.0164974434 58.8577
|
||
|
|
25 -154.1951620441 0.587E-03 0.4120281992 0.0164702684 60.7777
|
||
|
|
27 -154.1950643202 0.547E-03 0.4111098977 0.0164653422 62.9368
|
||
|
|
28 -154.1949914496 0.532E-03 0.4107874777 0.0164483610 65.6647
|
||
|
|
29 -154.1948985333 0.507E-03 0.4099959675 0.0164388008 71.3027
|
||
|
|
32 -154.1950657300 0.474E-03 0.4108245957 0.0164743638 76.4237
|
||
|
|
38 -154.1950284343 0.406E-03 0.4108856059 0.0164616137 77.6267
|
||
|
|
39 -154.1949826411 0.399E-03 0.4104947991 0.0164561572 83.0547
|
||
|
|
43 -154.1949436708 0.364E-03 0.4101459918 0.0164532399 86.2456
|
||
|
|
46 -154.1949655664 0.339E-03 0.4102173576 0.0164579713 87.9699
|
||
|
|
49 -154.1948156747 0.328E-03 0.4096215588 0.0164236396 89.9445
|
||
|
|
50 -154.1948011947 0.322E-03 0.4095810253 0.0164194671 91.7847
|
||
|
|
54 -154.1948887282 0.284E-03 0.4100168714 0.0164387425 99.0025
|
||
|
|
58 -154.1948453384 0.266E-03 0.4096322442 0.0164348589 100.4158
|
||
|
|
67 -154.1948061390 0.226E-03 0.4090418519 0.0164388419 102.0471
|
||
|
|
71 -154.1948333390 0.219E-03 0.4092130333 0.0164427951 104.0107
|
||
|
|
73 -154.1948299248 0.213E-03 0.4090156002 0.0164479138 105.1028
|
||
|
|
74 -154.1948312621 0.210E-03 0.4090881351 0.0164460003 106.5747
|
||
|
|
78 -154.1948685131 0.206E-03 0.4096022696 0.0164444389 108.1370
|
||
|
|
82 -154.1948705733 0.214E-03 0.4096949395 0.0164423382 111.9429
|
||
|
|
85 -154.1948971166 0.205E-03 0.4100088408 0.0164422755 114.1167
|
||
|
|
87 -154.1949311828 0.202E-03 0.4101919134 0.0164491603 117.1417
|
||
|
|
92 -154.1948741260 0.193E-03 0.4099009735 0.0164380833 123.0197
|
||
|
|
107 -154.1948231039 0.170E-03 0.4096305597 0.0164269392 126.8737
|
||
|
|
111 -154.1947724350 0.160E-03 0.4092138422 0.0164214279 129.8377
|
||
|
|
116 -154.1947859269 0.156E-03 0.4092673011 0.0164240119 135.9784
|
||
|
|
117 -154.1948089332 0.157E-03 0.4093882796 0.0164282762 137.4889
|
||
|
|
122 -154.1948146566 0.153E-03 0.4095183448 0.0164266744 139.0826
|
||
|
|
124 -154.1948037412 0.152E-03 0.4093980878 0.0164269409 141.0567
|
||
|
|
138 -154.1948562190 0.142E-03 0.4096459474 0.0164380114 143.7410
|
||
|
|
143 -154.1948450282 0.137E-03 0.4095747635 0.0164359240 146.8207
|
||
|
|
147 -154.1948015079 0.135E-03 0.4093012094 0.0164286221 150.4634
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.154972 GB ] [ VIRT MEM : 9.674507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 499.706948 s ] [ CPU TIME: 34622.610755 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 436231
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.154972 GB ] [ VIRT MEM : 9.674507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 499.708230 s ] [ CPU TIME: 34622.702048 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 436231
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 44
|
||
|
|
* Number of tasks 544326
|
||
|
|
* Number of fragmented tasks 16983
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.848075037337839
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0373765112 0.233E-02 0.4269620647 0.0173524659 32.3577
|
||
|
|
4 -154.0387662901 0.203E-02 0.4337040237 0.0176334496 35.6674
|
||
|
|
5 -154.0386617770 0.162E-02 0.4332010790 0.0175915530 40.5270
|
||
|
|
6 -154.0393002275 0.144E-02 0.4362723380 0.0177281595 44.6440
|
||
|
|
8 -154.0394434992 0.102E-02 0.4373920346 0.0177436598 54.4380
|
||
|
|
13 -154.0394870606 0.623E-03 0.4372117457 0.0177868591 58.9500
|
||
|
|
15 -154.0397607375 0.649E-03 0.4385028052 0.0178442717 60.4341
|
||
|
|
17 -154.0396770553 0.609E-03 0.4369167253 0.0178675303 63.3210
|
||
|
|
18 -154.0394645926 0.613E-03 0.4359826798 0.0178144204 69.7090
|
||
|
|
20 -154.0392133604 0.580E-03 0.4345693908 0.0177676559 73.8930
|
||
|
|
24 -154.0390485710 0.490E-03 0.4340382862 0.0177292237 79.2907
|
||
|
|
25 -154.0390330837 0.470E-03 0.4341694864 0.0177166866 80.9222
|
||
|
|
27 -154.0388415569 0.455E-03 0.4335506476 0.0176672515 84.2350
|
||
|
|
28 -154.0387217301 0.455E-03 0.4326154148 0.0176542398 87.0200
|
||
|
|
30 -154.0386033434 0.463E-03 0.4317501326 0.0176407593 91.5935
|
||
|
|
33 -154.0384379518 0.451E-03 0.4306063273 0.0176184989 95.4390
|
||
|
|
35 -154.0384643601 0.430E-03 0.4307333212 0.0176210892 97.1014
|
||
|
|
36 -154.0385361848 0.424E-03 0.4311238613 0.0176340867 99.3900
|
||
|
|
41 -154.0385871599 0.386E-03 0.4314390015 0.0176432853 107.2437
|
||
|
|
42 -154.0386869245 0.390E-03 0.4320012753 0.0176621763 112.0901
|
||
|
|
47 -154.0386143082 0.367E-03 0.4319013625 0.0176376800 115.3590
|
||
|
|
49 -154.0386506937 0.361E-03 0.4319325776 0.0176483813 118.5690
|
||
|
|
53 -154.0386286878 0.340E-03 0.4317094756 0.0176476072 121.3610
|
||
|
|
54 -154.0387187950 0.329E-03 0.4320968623 0.0176699358 124.0790
|
||
|
|
58 -154.0386359827 0.310E-03 0.4317166613 0.0176541773 127.2492
|
||
|
|
61 -154.0386781262 0.297E-03 0.4318728971 0.0176652698 129.1640
|
||
|
|
62 -154.0386286469 0.297E-03 0.4315665676 0.0176568552 133.5770
|
||
|
|
63 -154.0386133779 0.292E-03 0.4315280387 0.0176528764 135.6480
|
||
|
|
71 -154.0386501804 0.297E-03 0.4318041990 0.0176563973 137.4740
|
||
|
|
74 -154.0385990967 0.292E-03 0.4314636452 0.0176486838 139.9180
|
||
|
|
77 -154.0386144937 0.282E-03 0.4315001291 0.0176528705 141.8761
|
||
|
|
80 -154.0386096577 0.269E-03 0.4313698241 0.0176539508 146.0560
|
||
|
|
84 -154.0384852009 0.264E-03 0.4307091233 0.0176294512 151.6224
|
||
|
|
89 -154.0385279638 0.254E-03 0.4309895080 0.0176370505 153.4692
|
||
|
|
91 -154.0385697847 0.254E-03 0.4311432685 0.0176473093 157.1892
|
||
|
|
96 -154.0385338705 0.243E-03 0.4308609675 0.0176440810 160.4210
|
||
|
|
103 -154.0385535594 0.225E-03 0.4308847867 0.0176531113 170.7120
|
||
|
|
113 -154.0386042712 0.206E-03 0.4314137892 0.0176550701 177.4240
|
||
|
|
119 -154.0386193786 0.199E-03 0.4315349476 0.0176591777 184.3880
|
||
|
|
123 -154.0386579462 0.196E-03 0.4317976948 0.0176644338 186.7240
|
||
|
|
128 -154.0386039016 0.191E-03 0.4313899314 0.0176574012 189.4700
|
||
|
|
129 -154.0386103598 0.190E-03 0.4314181357 0.0176585535 192.2010
|
||
|
|
136 -154.0387302872 0.180E-03 0.4320885612 0.0176804163 194.4420
|
||
|
|
139 -154.0387605713 0.178E-03 0.4322406633 0.0176866342 197.6270
|
||
|
|
145 -154.0387840629 0.171E-03 0.4324262486 0.0176893633 202.8390
|
||
|
|
152 -154.0387440402 0.162E-03 0.4321151084 0.0176832203 205.4091
|
||
|
|
153 -154.0387496026 0.161E-03 0.4321241910 0.0176849557 207.1447
|
||
|
|
156 -154.0387244367 0.159E-03 0.4320560075 0.0176777913 209.9101
|
||
|
|
159 -154.0387697766 0.162E-03 0.4323304927 0.0176857904 211.4102
|
||
|
|
163 -154.0387897858 0.158E-03 0.4324962899 0.0176881428 214.8887
|
||
|
|
169 -154.0387648566 0.155E-03 0.4324940653 0.0176795715 216.6732
|
||
|
|
171 -154.0387952333 0.154E-03 0.4326509336 0.0176859230 219.2533
|
||
|
|
174 -154.0387552561 0.151E-03 0.4323712601 0.0176797951 221.7629
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 622840
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.134415 0.7821112
|
||
|
|
# Total weight 1.134415 1.029442
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500629 GB ] [ VIRT MEM : 9.932743 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 724.085568 s ] [ CPU TIME: 50519.550413 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 437384
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500629 GB ] [ VIRT MEM : 9.932743 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 724.086823 s ] [ CPU TIME: 50519.641138 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 437384
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 44
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.593395 0.5910926
|
||
|
|
# Total weight 1.593395 0.7780165
|
||
|
|
* Correlation ratio 0.8594240449176332
|
||
|
|
|
||
|
|
Summary at N_det = 440415
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.11660199 -153.95536984
|
||
|
|
# Excit. (au) 0.00000000 0.16123215
|
||
|
|
# Excit. (eV) 0.00000000 4.38735190
|
||
|
|
# PT2 -0.07820348 0.00013198 -0.08336942 0.00014978
|
||
|
|
# rPT2 -0.07693942 0.00012985 -0.08192133 0.00014718
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19480547 0.00013198 -154.03873926 0.00014978
|
||
|
|
# E+rPT2 -154.19354140 0.00012985 -154.03729117 0.00014718
|
||
|
|
# Excit. (au) 0.00000000 0.00018665 0.15606621 0.00019963
|
||
|
|
# Excit. (eV) 0.00000000 0.00507904 4.24677956 0.00543232
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 440415
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 51733
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.108536621741388E-013
|
||
|
|
E = -154.116601986731
|
||
|
|
Variance = 0.409335117262768
|
||
|
|
PT norm = 0.128177074631132
|
||
|
|
PT2 = -7.820348139512281E-002
|
||
|
|
rPT2 = -7.693941584467347E-002
|
||
|
|
E+PT2 = -154.194805468126 +/- 1.319824598448953E-004
|
||
|
|
E+rPT2 = -154.193541402576 +/- 1.298491215615193E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.446635264831644E-011
|
||
|
|
E = -153.955369839743
|
||
|
|
Variance = 0.432299053639635
|
||
|
|
PT norm = 0.132953429533704
|
||
|
|
PT2 = -8.336941768997555E-002
|
||
|
|
rPT2 = -8.192132599715761E-002
|
||
|
|
E+PT2 = -154.038739257433 +/- 1.497808216673550E-004
|
||
|
|
E+rPT2 = -154.037291165740 +/- 1.471791918418174E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.161232146988198 4.38735190302552
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156066210693345 4.24677956148255
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156250236835717 4.25178716983502
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.860996643944
|
||
|
|
Vee = 148.842013691016
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.063809329581
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.866179030376
|
||
|
|
Vee = 148.065361546185
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.006876007832
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1033 -154.21189595
|
||
|
|
-0.1451 -154.20999776
|
||
|
|
-0.1490 -154.21014781
|
||
|
|
-0.1738 -154.21003721
|
||
|
|
-0.2430 -154.20777990
|
||
|
|
-0.3055 -154.20708718
|
||
|
|
-0.3531 -154.20615694
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0941 -154.08176035 0.13013560 3.54117143
|
||
|
|
-0.1148 -154.08293713 0.12706063 3.45749733
|
||
|
|
-0.1882 -154.06006315 0.15008467 4.08401337
|
||
|
|
-0.3636 -154.04674631 0.16329090 4.44337338
|
||
|
|
-0.4039 -154.04712374 0.16065616 4.37167847
|
||
|
|
-0.2800 -154.04277858 0.16430860 4.47106661
|
||
|
|
-0.1848 -153.96978541 0.23637153 6.43199949
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 132352
|
||
|
|
* Number of unique alpha determinants 132352
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.427921 GB ] [ VIRT MEM : 9.890724 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 737.934774 s ] [ CPU TIME: 51492.981486 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1061992
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.799530271440744
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1162351967 0.000108 0.285E-02 -153.9551046429 0.000126 0.265E-02
|
||
|
|
2 -154.1261599691 0.000002 0.210E-03 -153.9647281804 0.000003 0.429E-03
|
||
|
|
3 -154.1263761548 0.000000 0.369E-04 -153.9650917396 0.000001 0.936E-04
|
||
|
|
4 -154.1264283958 0.000000 0.741E-05 -153.9652916200 0.000001 0.416E-04
|
||
|
|
5 -154.1264407816 0.000000 0.647E-06 -153.9653780539 0.000000 0.700E-05
|
||
|
|
6 -154.1264423192 0.000000 0.112E-06 -153.9653904921 0.000000 0.151E-05
|
||
|
|
7 -154.1264425403 0.000000 0.121E-07 -153.9653929826 0.000000 0.154E-06
|
||
|
|
8 -154.1264425671 0.000000 0.155E-08 -153.9653933052 0.000000 0.195E-07
|
||
|
|
9 -154.1264425704 0.000000 0.169E-09 -153.9653933440 0.000000 0.254E-08
|
||
|
|
10 -154.1264425708 0.000000 0.179E-10 -153.9653933489 0.000000 0.257E-09
|
||
|
|
11 -154.1264425709 0.000000 0.251E-11 -153.9653933494 0.000000 0.350E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.309338 GB ] [ VIRT MEM : 10.911896 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 883.554213 s ] [ CPU TIME: 61283.882975 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264877 GB ] [ VIRT MEM : 9.723896 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 883.701519 s ] [ CPU TIME: 61289.703955 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1264425708640
|
||
|
|
* S^2 of state 1 0.1914957941460758E-11
|
||
|
|
* Energy of state 2 -153.9653933493963
|
||
|
|
* S^2 of state 2 0.4545183422410481E-10
|
||
|
|
* Saved determinants 1061992
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.593395 0.5910926
|
||
|
|
# Total weight 1.593395 0.8060288
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.081791 GB ] [ VIRT MEM : 9.541370 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 900.120990 s ] [ CPU TIME: 61516.742760 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1052734
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.081791 GB ] [ VIRT MEM : 9.541370 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 900.123609 s ] [ CPU TIME: 61516.928715 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1052734
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 106
|
||
|
|
* PT2 Energy denominator -154.1264425708640
|
||
|
|
* PT2 Energy denominator -153.9653933493963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.427765 GB ] [ VIRT MEM : 9.889229 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 901.035693 s ] [ CPU TIME: 61574.289187 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1035571
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.427765 GB ] [ VIRT MEM : 9.889229 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 901.038140 s ] [ CPU TIME: 61574.463186 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1035571
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 104
|
||
|
|
* Number of tasks 1194431
|
||
|
|
* Number of fragmented tasks 10810
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.445877653248608
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1972714699 0.152E-02 0.3879978756 0.0140075518 67.9119
|
||
|
|
4 -154.1967112117 0.119E-02 0.3830269592 0.0139862022 81.0701
|
||
|
|
5 -154.1967677361 0.104E-02 0.3835911076 0.0139784207 90.9339
|
||
|
|
6 -154.1969336154 0.852E-03 0.3844402562 0.0140059298 98.0843
|
||
|
|
8 -154.1968113829 0.640E-03 0.3839958107 0.0139766188 106.8633
|
||
|
|
9 -154.1965068188 0.663E-03 0.3818104417 0.0139257364 115.0685
|
||
|
|
12 -154.1962946826 0.574E-03 0.3803443906 0.0139048773 123.4253
|
||
|
|
14 -154.1965393392 0.543E-03 0.3817394488 0.0139568903 134.4053
|
||
|
|
15 -154.1966588499 0.513E-03 0.3823551245 0.0139787958 143.1863
|
||
|
|
19 -154.1962247909 0.450E-03 0.3800183020 0.0138980230 153.3183
|
||
|
|
20 -154.1964411726 0.463E-03 0.3813972512 0.0139335876 158.1975
|
||
|
|
24 -154.1967089270 0.405E-03 0.3831901265 0.0139715009 159.5089
|
||
|
|
25 -154.1968058326 0.400E-03 0.3840019351 0.0139822917 160.7773
|
||
|
|
27 -154.1966882108 0.379E-03 0.3827211089 0.0139833795 164.8443
|
||
|
|
28 -154.1966276481 0.370E-03 0.3824138295 0.0139703198 170.2863
|
||
|
|
29 -154.1966981318 0.374E-03 0.3826647908 0.0139891038 178.7003
|
||
|
|
30 -154.1966510572 0.365E-03 0.3822026530 0.0139880693 194.6120
|
||
|
|
34 -154.1965585732 0.345E-03 0.3812648067 0.0139805882 198.9905
|
||
|
|
35 -154.1965344563 0.336E-03 0.3811714577 0.0139751644 201.1333
|
||
|
|
37 -154.1965941401 0.316E-03 0.3817176381 0.0139830054 209.1687
|
||
|
|
41 -154.1966125973 0.295E-03 0.3819930738 0.0139828139 223.2493
|
||
|
|
43 -154.1966519060 0.283E-03 0.3821529006 0.0139917971 231.0343
|
||
|
|
47 -154.1965257642 0.274E-03 0.3810453640 0.0139795401 237.4713
|
||
|
|
51 -154.1965994507 0.244E-03 0.3815540114 0.0139890122 239.6084
|
||
|
|
52 -154.1965820144 0.240E-03 0.3814323579 0.0139867165 240.6983
|
||
|
|
54 -154.1965923055 0.244E-03 0.3813700663 0.0139917955 243.3984
|
||
|
|
55 -154.1966156626 0.240E-03 0.3815276651 0.0139961529 244.6903
|
||
|
|
58 -154.1967183554 0.240E-03 0.3823803607 0.0140056124 256.9693
|
||
|
|
62 -154.1966896548 0.223E-03 0.3825108288 0.0139903591 260.9553
|
||
|
|
69 -154.1966474694 0.212E-03 0.3820044222 0.0139900043 266.1754
|
||
|
|
71 -154.1966457969 0.206E-03 0.3819310070 0.0139906977 271.5413
|
||
|
|
73 -154.1967100045 0.213E-03 0.3823555005 0.0139998730 278.0194
|
||
|
|
78 -154.1967507506 0.203E-03 0.3825170414 0.0140095751 288.3173
|
||
|
|
80 -154.1967767765 0.199E-03 0.3826354614 0.0140160331 291.2523
|
||
|
|
91 -154.1968474400 0.190E-03 0.3832822879 0.0140198586 306.2484
|
||
|
|
97 -154.1968697522 0.182E-03 0.3833097632 0.0140274571 308.1283
|
||
|
|
100 -154.1968433687 0.177E-03 0.3830718129 0.0140245864 310.3543
|
||
|
|
103 -154.1968505646 0.173E-03 0.3831420488 0.0140256402 312.1223
|
||
|
|
104 -154.1968568764 0.171E-03 0.3832151308 0.0140261515 317.3064
|
||
|
|
111 -154.1968175103 0.161E-03 0.3829383299 0.0140214451 321.9686
|
||
|
|
113 -154.1967525700 0.154E-03 0.3824400351 0.0140150113 334.1764
|
||
|
|
115 -154.1967648631 0.155E-03 0.3825254753 0.0140169065 354.4943
|
||
|
|
120 -154.1967332314 0.146E-03 0.3822847551 0.0140136346 359.4823
|
||
|
|
136 -154.1967205306 0.130E-03 0.3819891884 0.0140183542 362.3383
|
||
|
|
137 -154.1967230950 0.129E-03 0.3820452402 0.0140174250 366.3983
|
||
|
|
148 -154.1967541870 0.123E-03 0.3822021765 0.0140232761 369.8213
|
||
|
|
149 -154.1967540743 0.122E-03 0.3821842751 0.0140238617 377.5993
|
||
|
|
152 -154.1968001854 0.119E-03 0.3825969315 0.0140276110 386.5633
|
||
|
|
154 -154.1968041020 0.118E-03 0.3826005536 0.0140288083 387.6203
|
||
|
|
162 -154.1968175700 0.114E-03 0.3825832559 0.0140349390 390.6533
|
||
|
|
171 -154.1967910214 0.114E-03 0.3823756300 0.0140317609 392.8151
|
||
|
|
172 -154.1967818970 0.114E-03 0.3823188953 0.0140302495 416.0076
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.906849 GB ] [ VIRT MEM : 10.945694 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1321.491883 s ] [ CPU TIME: 91255.009155 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1045001
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.906849 GB ] [ VIRT MEM : 10.945694 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1321.494481 s ] [ CPU TIME: 91255.193246 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1045001
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 105
|
||
|
|
* Number of tasks 1285334
|
||
|
|
* Number of fragmented tasks 19832
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.446382229290903
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0408215714 0.730E-03 0.3996318303 0.0155591828 87.5466
|
||
|
|
5 -154.0414218549 0.694E-03 0.4039436658 0.0156544362 107.7268
|
||
|
|
6 -154.0408690796 0.868E-03 0.4011667032 0.0155320546 110.9398
|
||
|
|
7 -154.0411913575 0.761E-03 0.4027897262 0.0156038308 114.9766
|
||
|
|
8 -154.0412085693 0.655E-03 0.4030957787 0.0155930512 129.0205
|
||
|
|
9 -154.0412967483 0.586E-03 0.4040825192 0.0155944878 138.6625
|
||
|
|
11 -154.0415644690 0.510E-03 0.4063325927 0.0156258815 141.7896
|
||
|
|
12 -154.0415941229 0.465E-03 0.4064038470 0.0156368071 148.0686
|
||
|
|
14 -154.0413488584 0.408E-03 0.4057244754 0.0155582761 154.4576
|
||
|
|
15 -154.0412701742 0.387E-03 0.4053648540 0.0155431693 157.9656
|
||
|
|
17 -154.0412238480 0.342E-03 0.4056535444 0.0155221409 168.5526
|
||
|
|
19 -154.0411936381 0.326E-03 0.4052950581 0.0155211045 181.8186
|
||
|
|
22 -154.0413087331 0.290E-03 0.4063675515 0.0155252725 187.9810
|
||
|
|
23 -154.0412196947 0.291E-03 0.4059751201 0.0155043873 194.0021
|
||
|
|
24 -154.0412389714 0.278E-03 0.4060156596 0.0155129121 204.0075
|
||
|
|
27 -154.0413287906 0.293E-03 0.4061771211 0.0155364144 208.2986
|
||
|
|
28 -154.0412713305 0.289E-03 0.4060854742 0.0155170988 219.2998
|
||
|
|
29 -154.0412482172 0.279E-03 0.4057978266 0.0155181649 225.5941
|
||
|
|
30 -154.0412732957 0.271E-03 0.4060914585 0.0155189569 235.0000
|
||
|
|
32 -154.0412784013 0.255E-03 0.4061866733 0.0155175347 239.7286
|
||
|
|
33 -154.0412220293 0.245E-03 0.4058010760 0.0155074015 242.8345
|
||
|
|
35 -154.0413836360 0.237E-03 0.4069471342 0.0155311051 247.3476
|
||
|
|
38 -154.0413931142 0.227E-03 0.4067704614 0.0155430666 250.2626
|
||
|
|
39 -154.0414659218 0.233E-03 0.4071074860 0.0155587043 252.3236
|
||
|
|
40 -154.0414711946 0.227E-03 0.4069909167 0.0155651965 257.7259
|
||
|
|
41 -154.0414486663 0.222E-03 0.4068377654 0.0155627436 260.8735
|
||
|
|
42 -154.0414945511 0.222E-03 0.4070309308 0.0155709200 272.1005
|
||
|
|
43 -154.0415440505 0.222E-03 0.4070977247 0.0155872125 280.7606
|
||
|
|
47 -154.0414591516 0.238E-03 0.4064903810 0.0155771227 289.3416
|
||
|
|
50 -154.0414039503 0.236E-03 0.4061502232 0.0155652047 292.7596
|
||
|
|
51 -154.0413875105 0.232E-03 0.4061524035 0.0155601772 295.4758
|
||
|
|
52 -154.0413781155 0.227E-03 0.4061092462 0.0155571726 301.8807
|
||
|
|
55 -154.0414370336 0.225E-03 0.4065286091 0.0155651332 306.7445
|
||
|
|
58 -154.0413973619 0.223E-03 0.4063971529 0.0155556087 317.1386
|
||
|
|
65 -154.0413583599 0.208E-03 0.4059970714 0.0155538702 324.8646
|
||
|
|
69 -154.0413925618 0.200E-03 0.4061667104 0.0155610904 332.1996
|
||
|
|
71 -154.0414326717 0.203E-03 0.4064167679 0.0155658734 334.0616
|
||
|
|
74 -154.0414499418 0.196E-03 0.4065878811 0.0155670870 339.8120
|
||
|
|
76 -154.0413936070 0.195E-03 0.4063235776 0.0155540067 345.3200
|
||
|
|
77 -154.0414062531 0.192E-03 0.4062640451 0.0155605973 350.0509
|
||
|
|
78 -154.0414033899 0.190E-03 0.4062674116 0.0155587654 355.7446
|
||
|
|
80 -154.0414362409 0.184E-03 0.4064961003 0.0155608551 364.2577
|
||
|
|
86 -154.0415571958 0.184E-03 0.4071007316 0.0155859602 375.6466
|
||
|
|
87 -154.0415207367 0.186E-03 0.4069116247 0.0155791311 378.0996
|
||
|
|
93 -154.0415879673 0.198E-03 0.4070782552 0.0155983195 383.4285
|
||
|
|
97 -154.0415761457 0.191E-03 0.4070116309 0.0155960815 390.4815
|
||
|
|
98 -154.0415759063 0.189E-03 0.4069876180 0.0155962993 395.4846
|
||
|
|
103 -154.0415568274 0.186E-03 0.4069144000 0.0155917360 406.9369
|
||
|
|
110 -154.0415350128 0.184E-03 0.4067523106 0.0155881329 413.7689
|
||
|
|
113 -154.0415743939 0.182E-03 0.4070217434 0.0155949408 418.2055
|
||
|
|
114 -154.0415774013 0.181E-03 0.4070582914 0.0155948851 419.7252
|
||
|
|
118 -154.0415336383 0.179E-03 0.4067540411 0.0155876454 422.1876
|
||
|
|
120 -154.0415845426 0.182E-03 0.4068763931 0.0156017214 430.5456
|
||
|
|
121 -154.0416051967 0.182E-03 0.4069718203 0.0156058379 431.5576
|
||
|
|
123 -154.0415957321 0.179E-03 0.4068923217 0.0156048995 437.8805
|
||
|
|
124 -154.0415933442 0.177E-03 0.4068643498 0.0156048990 443.9769
|
||
|
|
127 -154.0416022112 0.173E-03 0.4067434734 0.0156125130 450.3084
|
||
|
|
132 -154.0415978597 0.168E-03 0.4067714054 0.0156103295 456.7449
|
||
|
|
134 -154.0415828484 0.167E-03 0.4067001463 0.0156069930 459.7375
|
||
|
|
136 -154.0415990445 0.160E-03 0.4068688191 0.0156071941 467.6226
|
||
|
|
139 -154.0415589690 0.160E-03 0.4066869940 0.0155992165 472.3506
|
||
|
|
142 -154.0415543262 0.158E-03 0.4066894637 0.0155976912 473.7845
|
||
|
|
143 -154.0415755052 0.159E-03 0.4068515404 0.0155999318 476.1916
|
||
|
|
148 -154.0415728859 0.154E-03 0.4068204321 0.0155999334 478.4644
|
||
|
|
150 -154.0415504344 0.154E-03 0.4066920149 0.0155955652 479.7276
|
||
|
|
151 -154.0415548888 0.153E-03 0.4066946490 0.0155968871 485.3606
|
||
|
|
152 -154.0415657789 0.152E-03 0.4067416747 0.0155994330 488.9296
|
||
|
|
153 -154.0415605672 0.151E-03 0.4067075490 0.0155985009 493.4647
|
||
|
|
157 -154.0415348064 0.148E-03 0.4064590909 0.0155968689 496.5596
|
||
|
|
158 -154.0415380240 0.147E-03 0.4064989750 0.0155967652 501.1695
|
||
|
|
159 -154.0415588023 0.148E-03 0.4066463294 0.0155993919 504.1338
|
||
|
|
162 -154.0415685336 0.146E-03 0.4066767245 0.0156021397 514.6823
|
||
|
|
173 -154.0415202564 0.145E-03 0.4063854505 0.0155937103 516.7017
|
||
|
|
174 -154.0415109664 0.144E-03 0.4063440098 0.0155918905 519.4465
|
||
|
|
175 -154.0415226583 0.144E-03 0.4064079693 0.0155941142 528.7591
|
||
|
|
179 -154.0415422899 0.146E-03 0.4064798235 0.0155992965 534.0077
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1501883
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.593395 0.5910926
|
||
|
|
# Total weight 1.593395 0.8060288
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670132 GB ] [ VIRT MEM : 10.107037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1861.089781 s ] [ CPU TIME: 129281.017982 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1052734
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670132 GB ] [ VIRT MEM : 10.107037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1861.092428 s ] [ CPU TIME: 129281.208197 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1052734
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 106
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9087986 1.100354
|
||
|
|
# Total weight 0.9087986 1.500470
|
||
|
|
* Correlation ratio 0.8738203780689212
|
||
|
|
|
||
|
|
Summary at N_det = 1061992
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.12644257 -153.96539335
|
||
|
|
# Excit. (au) 0.00000000 0.16104922
|
||
|
|
# Excit. (eV) 0.00000000 4.38237424
|
||
|
|
# PT2 -0.07031604 0.00011434 -0.07614220 0.00014442
|
||
|
|
# rPT2 -0.06934328 0.00011275 -0.07497282 0.00014220
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19675861 0.00011434 -154.04153555 0.00014442
|
||
|
|
# E+rPT2 -154.19578585 0.00011275 -154.04036617 0.00014220
|
||
|
|
# Excit. (au) 0.00000000 0.00016170 0.15522307 0.00018420
|
||
|
|
# Excit. (eV) 0.00000000 0.00439995 4.22383640 0.00501235
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1061992
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 92449
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.914957941460758E-012
|
||
|
|
E = -154.126442570864
|
||
|
|
Variance = 0.382114088729266
|
||
|
|
PT norm = 0.118440702306744
|
||
|
|
PT2 = -7.031604313160023E-002
|
||
|
|
rPT2 = -6.934328170969195E-002
|
||
|
|
E+PT2 = -154.196758613996 +/- 1.143356531106655E-004
|
||
|
|
E+rPT2 = -154.195785852574 +/- 1.127539185940263E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.545183422410481E-011
|
||
|
|
E = -153.965393349396
|
||
|
|
Variance = 0.406469621999509
|
||
|
|
PT norm = 0.124889304698181
|
||
|
|
PT2 = -7.614219920391840E-002
|
||
|
|
rPT2 = -7.497282271512846E-002
|
||
|
|
E+PT2 = -154.041535548600 +/- 1.444202037548602E-004
|
||
|
|
E+rPT2 = -154.040366172111 +/- 1.422022274875226E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.161049221467692 4.38237424413123
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.155223065395374 4.22383640035322
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.155419680462245 4.22918657092350
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.884547022287
|
||
|
|
Vee = 148.836625036128
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.082907778680
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.046650488308
|
||
|
|
Vee = 148.180572175687
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.062113326608
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0769 -154.21627490
|
||
|
|
-0.1033 -154.21282398
|
||
|
|
-0.1451 -154.21087598
|
||
|
|
-0.1490 -154.21091122
|
||
|
|
-0.1738 -154.21071694
|
||
|
|
-0.2430 -154.20877298
|
||
|
|
-0.3055 -154.20797387
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0819 -154.07354481 0.14273008 3.88388488
|
||
|
|
-0.0941 -154.07883249 0.13399149 3.64609559
|
||
|
|
-0.1148 -154.08131493 0.12956106 3.52553731
|
||
|
|
-0.1882 -154.06272403 0.14818719 4.03238046
|
||
|
|
-0.3636 -154.04977885 0.16093809 4.37935010
|
||
|
|
-0.4039 -154.04984377 0.15892921 4.32468567
|
||
|
|
-0.2800 -154.05135595 0.15661793 4.26179248
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 282537
|
||
|
|
* Number of unique alpha determinants 282537
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.674957 GB ] [ VIRT MEM : 10.563236 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1910.718914 s ] [ CPU TIME: 132738.331781 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2561632
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.232027657330036
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1263421467 0.000041 0.137E-02 -153.9650702389 0.000149 0.182E-02
|
||
|
|
2 -154.1316513214 0.000001 0.213E-03 -153.9718605636 0.000003 0.277E-03
|
||
|
|
3 -154.1318232550 0.000000 0.291E-04 -153.9721023783 0.000001 0.472E-04
|
||
|
|
4 -154.1318786609 0.000000 0.538E-05 -153.9722140629 0.000001 0.210E-04
|
||
|
|
5 -154.1318894478 0.000000 0.428E-06 -153.9722549786 0.000001 0.456E-05
|
||
|
|
6 -154.1318904337 0.000000 0.800E-07 -153.9722627594 0.000000 0.109E-05
|
||
|
|
7 -154.1318906103 0.000000 0.118E-07 -153.9722649379 0.000000 0.176E-06
|
||
|
|
8 -154.1318906393 0.000000 0.182E-08 -153.9722653277 0.000000 0.270E-07
|
||
|
|
9 -154.1318906435 0.000000 0.266E-09 -153.9722653845 0.000000 0.410E-08
|
||
|
|
10 -154.1318906440 0.000000 0.298E-10 -153.9722653929 0.000000 0.610E-09
|
||
|
|
11 -154.1318906441 -0.000000 0.313E-11 -153.9722653941 0.000000 0.949E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.364735 GB ] [ VIRT MEM : 13.570782 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2445.269920 s ] [ CPU TIME: 168779.023393 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.845623 GB ] [ VIRT MEM : 10.707001 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2445.561346 s ] [ CPU TIME: 168786.027645 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1318906440802
|
||
|
|
* S^2 of state 1 -0.2005162403589897E-11
|
||
|
|
* Energy of state 2 -153.9722653941154
|
||
|
|
* S^2 of state 2 0.2097450662849477E-09
|
||
|
|
* Saved determinants 2561632
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9087986 1.100354
|
||
|
|
# Total weight 0.9087986 1.532255
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.397636 GB ] [ VIRT MEM : 10.262260 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2484.996261 s ] [ CPU TIME: 169250.066651 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2534225
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.397636 GB ] [ VIRT MEM : 10.262260 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2485.002335 s ] [ CPU TIME: 169250.497309 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2534225
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 254
|
||
|
|
* PT2 Energy denominator -154.1318906440802
|
||
|
|
* PT2 Energy denominator -153.9722653941154
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.316818 GB ] [ VIRT MEM : 11.185638 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2487.350263 s ] [ CPU TIME: 169367.343693 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2500202
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.316818 GB ] [ VIRT MEM : 11.185638 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2487.356279 s ] [ CPU TIME: 169367.770401 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2500202
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 251
|
||
|
|
* Number of tasks 2813014
|
||
|
|
* Number of fragmented tasks 11336
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.839952508136630
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1974132318 0.168E-02 0.3686827365 0.0126150706 222.9987
|
||
|
|
4 -154.1966059580 0.144E-02 0.3628345273 0.0125061261 245.7887
|
||
|
|
5 -154.1966734323 0.109E-02 0.3636045599 0.0124980409 278.3478
|
||
|
|
6 -154.1961292449 0.113E-02 0.3586164399 0.0124488106 297.2657
|
||
|
|
7 -154.1965518801 0.104E-02 0.3609430004 0.0125339706 319.0505
|
||
|
|
8 -154.1973140149 0.117E-02 0.3663371382 0.0126392063 374.7663
|
||
|
|
12 -154.1971973870 0.795E-03 0.3623959495 0.0127282268 429.0965
|
||
|
|
13 -154.1973771556 0.753E-03 0.3635730859 0.0127510565 431.3862
|
||
|
|
14 -154.1975407863 0.675E-03 0.3642717131 0.0127863364 448.6698
|
||
|
|
15 -154.1975716316 0.628E-03 0.3645044528 0.0127849492 476.5318
|
||
|
|
18 -154.1973450708 0.529E-03 0.3629587782 0.0127524961 481.1458
|
||
|
|
19 -154.1973692080 0.500E-03 0.3632123533 0.0127583442 510.8688
|
||
|
|
21 -154.1973668992 0.462E-03 0.3634629344 0.0127498812 519.1198
|
||
|
|
22 -154.1972574082 0.454E-03 0.3628488867 0.0127311054 521.6158
|
||
|
|
23 -154.1972623276 0.433E-03 0.3629820356 0.0127333049 561.1499
|
||
|
|
27 -154.1970738506 0.459E-03 0.3619155388 0.0126964381 577.9918
|
||
|
|
28 -154.1970635291 0.442E-03 0.3617273556 0.0126981277 603.3507
|
||
|
|
29 -154.1971874442 0.444E-03 0.3622265740 0.0127275590 659.5508
|
||
|
|
32 -154.1972856307 0.412E-03 0.3629953115 0.0127372657 664.9551
|
||
|
|
33 -154.1973250632 0.401E-03 0.3630652420 0.0127507755 675.2977
|
||
|
|
34 -154.1974027151 0.397E-03 0.3635412866 0.0127633193 681.9848
|
||
|
|
37 -154.1975783536 0.370E-03 0.3644737457 0.0127996793 699.6377
|
||
|
|
40 -154.1976249780 0.343E-03 0.3644262404 0.0128184803 709.7667
|
||
|
|
41 -154.1976617561 0.336E-03 0.3647711911 0.0128208399 719.2763
|
||
|
|
42 -154.1977895065 0.352E-03 0.3654443363 0.0128463144 722.4878
|
||
|
|
43 -154.1978053633 0.344E-03 0.3655894031 0.0128486063 750.8400
|
||
|
|
45 -154.1978146080 0.320E-03 0.3654194769 0.0128566846 776.1578
|
||
|
|
47 -154.1977966793 0.320E-03 0.3652671010 0.0128555365 808.0730
|
||
|
|
52 -154.1979073264 0.285E-03 0.3659808406 0.0128709123 831.6079
|
||
|
|
54 -154.1978622605 0.280E-03 0.3656245181 0.0128665847 852.2629
|
||
|
|
60 -154.1978289137 0.251E-03 0.3653688528 0.0128603956 855.1117
|
||
|
|
68 -154.1979168755 0.219E-03 0.3658400993 0.0128755673 892.4822
|
||
|
|
77 -154.1978839117 0.209E-03 0.3654206999 0.0128754653 929.5268
|
||
|
|
78 -154.1979148248 0.209E-03 0.3657064879 0.0128785906 947.6998
|
||
|
|
85 -154.1978095411 0.206E-03 0.3650603676 0.0128617168 949.8348
|
||
|
|
86 -154.1978239530 0.201E-03 0.3652472567 0.0128605945 967.8848
|
||
|
|
93 -154.1976641021 0.195E-03 0.3640995757 0.0128390958 1003.6237
|
||
|
|
100 -154.1976256277 0.185E-03 0.3637132113 0.0128367832 1019.8298
|
||
|
|
104 -154.1976333253 0.179E-03 0.3639664308 0.0128318483 1036.8108
|
||
|
|
113 -154.1976282517 0.184E-03 0.3637058561 0.0128374935 1050.0097
|
||
|
|
115 -154.1976301112 0.184E-03 0.3637904877 0.0128356690 1065.5723
|
||
|
|
125 -154.1975334269 0.176E-03 0.3631107070 0.0128218381 1092.5269
|
||
|
|
127 -154.1975301111 0.173E-03 0.3630326980 0.0128227516 1137.7648
|
||
|
|
149 -154.1976147374 0.149E-03 0.3634526424 0.0128392396 1146.1501
|
||
|
|
153 -154.1976506134 0.146E-03 0.3637295568 0.0128434562 1149.4877
|
||
|
|
154 -154.1976531542 0.147E-03 0.3637615159 0.0128431364 1152.0988
|
||
|
|
155 -154.1976503920 0.146E-03 0.3637603201 0.0128421765 1165.2782
|
||
|
|
159 -154.1976400586 0.143E-03 0.3636586450 0.0128421114 1182.6673
|
||
|
|
165 -154.1975793793 0.138E-03 0.3632649196 0.0128325912 1185.8561
|
||
|
|
167 -154.1975730315 0.136E-03 0.3631881666 0.0128322321 1188.2768
|
||
|
|
168 -154.1975683360 0.135E-03 0.3631402678 0.0128318674 1194.3778
|
||
|
|
172 -154.1975581191 0.134E-03 0.3630644315 0.0128302853 1221.9897
|
||
|
|
177 -154.1975386460 0.131E-03 0.3629526672 0.0128267406 1231.4448
|
||
|
|
178 -154.1975354766 0.130E-03 0.3629551713 0.0128254606 1240.9308
|
||
|
|
182 -154.1975579694 0.127E-03 0.3631210142 0.0128289110 1249.3647
|
||
|
|
192 -154.1975665151 0.122E-03 0.3631324242 0.0128308982 1265.2157
|
||
|
|
203 -154.1975568116 0.118E-03 0.3631154448 0.0128277025 1283.9402
|
||
|
|
212 -154.1975782637 0.112E-03 0.3632393471 0.0128318099 1287.7415
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.218632 GB ] [ VIRT MEM : 12.560383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3786.153770 s ] [ CPU TIME: 260017.936821 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2502153
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.218632 GB ] [ VIRT MEM : 12.560383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3786.159500 s ] [ CPU TIME: 260018.348925 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2502153
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 251
|
||
|
|
* Number of tasks 2968869
|
||
|
|
* Number of fragmented tasks 22110
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.840048955045640
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0437924970 0.204E-02 0.3901027500 0.0142656350 198.3483
|
||
|
|
4 -154.0440004420 0.132E-02 0.3908834099 0.0143209665 241.6785
|
||
|
|
5 -154.0440699540 0.965E-03 0.3913303866 0.0143251889 329.1901
|
||
|
|
8 -154.0441682964 0.700E-03 0.3917962301 0.0143611718 397.2818
|
||
|
|
9 -154.0441224251 0.612E-03 0.3920916916 0.0143398344 438.9362
|
||
|
|
12 -154.0433534598 0.747E-03 0.3878305946 0.0142026690 447.5452
|
||
|
|
15 -154.0434407232 0.696E-03 0.3890828286 0.0141875913 463.1422
|
||
|
|
17 -154.0437120941 0.695E-03 0.3909549799 0.0142280732 478.3763
|
||
|
|
19 -154.0436883921 0.626E-03 0.3913172488 0.0142121750 507.6692
|
||
|
|
22 -154.0437310161 0.550E-03 0.3912829023 0.0142286090 570.1808
|
||
|
|
28 -154.0436118778 0.448E-03 0.3896414317 0.0142377970 615.8046
|
||
|
|
29 -154.0435989664 0.428E-03 0.3895912931 0.0142341863 645.0777
|
||
|
|
30 -154.0436250927 0.415E-03 0.3896355705 0.0142428401 666.0362
|
||
|
|
32 -154.0437752029 0.402E-03 0.3907772527 0.0142618667 677.1085
|
||
|
|
33 -154.0437497153 0.391E-03 0.3905748806 0.0142590470 730.3703
|
||
|
|
37 -154.0438327157 0.377E-03 0.3911464669 0.0142708469 750.2759
|
||
|
|
42 -154.0436508218 0.338E-03 0.3897603128 0.0142447238 798.1321
|
||
|
|
43 -154.0436709899 0.331E-03 0.3897919226 0.0142524427 810.9171
|
||
|
|
44 -154.0436485246 0.324E-03 0.3895783934 0.0142507782 817.9063
|
||
|
|
48 -154.0436402299 0.308E-03 0.3897838955 0.0142401705 829.4469
|
||
|
|
50 -154.0437653302 0.298E-03 0.3904460915 0.0142627792 869.4861
|
||
|
|
52 -154.0437337276 0.287E-03 0.3903197018 0.0142549144 893.9639
|
||
|
|
56 -154.0437664986 0.286E-03 0.3905614251 0.0142570762 905.2504
|
||
|
|
62 -154.0437908267 0.262E-03 0.3905381465 0.0142682850 934.6682
|
||
|
|
67 -154.0438379415 0.236E-03 0.3907716543 0.0142792220 948.2653
|
||
|
|
69 -154.0438384069 0.230E-03 0.3907188089 0.0142812639 955.8035
|
||
|
|
71 -154.0438021678 0.225E-03 0.3905452540 0.0142734987 994.2283
|
||
|
|
77 -154.0438901019 0.231E-03 0.3911057220 0.0142866312 1010.7876
|
||
|
|
78 -154.0438977311 0.228E-03 0.3910463519 0.0142912757 1022.1522
|
||
|
|
80 -154.0438519190 0.235E-03 0.3907090148 0.0142839966 1059.3875
|
||
|
|
92 -154.0438826282 0.216E-03 0.3905914882 0.0142982568 1071.2545
|
||
|
|
97 -154.0439264701 0.215E-03 0.3907865087 0.0143090693 1085.1532
|
||
|
|
103 -154.0439016951 0.201E-03 0.3905802202 0.0143055757 1113.3703
|
||
|
|
104 -154.0439046756 0.199E-03 0.3906738560 0.0143035435 1126.8859
|
||
|
|
107 -154.0438789915 0.202E-03 0.3906220644 0.0142958768 1133.9195
|
||
|
|
110 -154.0438617749 0.197E-03 0.3904615595 0.0142950890 1154.5541
|
||
|
|
113 -154.0438817888 0.194E-03 0.3906980581 0.0142937929 1173.0200
|
||
|
|
114 -154.0439027662 0.194E-03 0.3908149216 0.0142978600 1179.0254
|
||
|
|
120 -154.0439452199 0.186E-03 0.3910444078 0.0143068393 1188.2274
|
||
|
|
123 -154.0439549626 0.182E-03 0.3911851400 0.0143061713 1237.7705
|
||
|
|
125 -154.0439550008 0.176E-03 0.3911614403 0.0143080726 1247.4135
|
||
|
|
144 -154.0439418923 0.166E-03 0.3911602321 0.0143041890 1255.8115
|
||
|
|
147 -154.0439542231 0.167E-03 0.3912982122 0.0143052393 1274.7052
|
||
|
|
151 -154.0439648641 0.163E-03 0.3913346886 0.0143086906 1277.8762
|
||
|
|
152 -154.0439515995 0.163E-03 0.3912620013 0.0143061728 1283.2004
|
||
|
|
154 -154.0439368884 0.161E-03 0.3911933070 0.0143037989 1291.7648
|
||
|
|
157 -154.0439096529 0.160E-03 0.3910024054 0.0142997234 1299.4150
|
||
|
|
159 -154.0438910466 0.159E-03 0.3909249956 0.0142957434 1323.6214
|
||
|
|
163 -154.0439000908 0.156E-03 0.3909391766 0.0142986418 1331.0736
|
||
|
|
164 -154.0439093777 0.155E-03 0.3909883118 0.0143004211 1340.9494
|
||
|
|
169 -154.0439335198 0.155E-03 0.3911023341 0.0143058993 1347.4901
|
||
|
|
170 -154.0439171536 0.155E-03 0.3909995000 0.0143029432 1362.2373
|
||
|
|
171 -154.0439097425 0.155E-03 0.3909865536 0.0143009693 1374.0560
|
||
|
|
177 -154.0439117880 0.150E-03 0.3910795588 0.0142982774 1397.5620
|
||
|
|
189 -154.0438389854 0.145E-03 0.3907855474 0.0142805941 1405.0350
|
||
|
|
190 -154.0438365314 0.145E-03 0.3907725042 0.0142802050 1413.6879
|
||
|
|
192 -154.0438302699 0.143E-03 0.3907524230 0.0142782076 1425.2137
|
||
|
|
193 -154.0438429004 0.143E-03 0.3908258656 0.0142804591 1441.7812
|
||
|
|
194 -154.0438607104 0.143E-03 0.3909812028 0.0142818779 1450.8581
|
||
|
|
203 -154.0438903614 0.138E-03 0.3912438113 0.0142842740 1452.2977
|
||
|
|
207 -154.0438742800 0.136E-03 0.3911369577 0.0142813270 1459.0040
|
||
|
|
208 -154.0438776934 0.136E-03 0.3911470691 0.0142819860 1460.1066
|
||
|
|
209 -154.0438757461 0.135E-03 0.3911471169 0.0142812191 1474.9453
|
||
|
|
216 -154.0438412834 0.130E-03 0.3910982831 0.0142701924 1478.7703
|
||
|
|
220 -154.0438412789 0.128E-03 0.3910670746 0.0142710959 1479.9426
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3622694
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9087986 1.100354
|
||
|
|
# Total weight 0.9087986 1.532255
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.055164 GB ] [ VIRT MEM : 11.853352 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5291.512610 s ] [ CPU TIME: 364616.356107 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2534225
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.055164 GB ] [ VIRT MEM : 11.853352 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5291.518430 s ] [ CPU TIME: 364616.773948 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2534225
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 254
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6372488 1.569246
|
||
|
|
# Total weight 0.6372488 2.185192
|
||
|
|
* Correlation ratio 0.8822115334328787
|
||
|
|
|
||
|
|
Summary at N_det = 2561632
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13189064 -153.97226539
|
||
|
|
# Excit. (au) 0.00000000 0.15962525
|
||
|
|
# Excit. (eV) 0.00000000 4.34362599
|
||
|
|
# PT2 -0.06567546 0.00011085 -0.07157588 0.00012824
|
||
|
|
# rPT2 -0.06484354 0.00010944 -0.07056879 0.00012644
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19756610 0.00011085 -154.04384128 0.00012824
|
||
|
|
# E+rPT2 -154.19673418 0.00010944 -154.04283418 0.00012644
|
||
|
|
# Excit. (au) 0.00000000 0.00015676 0.15372482 0.00016951
|
||
|
|
# Excit. (eV) 0.00000000 0.00426563 4.18306717 0.00461255
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2561632
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 155607
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.005162403589897E-012
|
||
|
|
E = -154.131890644080
|
||
|
|
Variance = 0.363172937916808
|
||
|
|
PT norm = 0.113267960206266
|
||
|
|
PT2 = -6.567545902815115E-002
|
||
|
|
rPT2 = -6.484354034515563E-002
|
||
|
|
E+PT2 = -154.197566103108 +/- 1.108452912176107E-004
|
||
|
|
E+rPT2 = -154.196734184425 +/- 1.094412010132851E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.097450662849477E-010
|
||
|
|
E = -153.972265394115
|
||
|
|
Variance = 0.391067074604205
|
||
|
|
PT norm = 0.119461692029979
|
||
|
|
PT2 = -7.157588473537185E-002
|
||
|
|
rPT2 = -7.056879075755836E-002
|
||
|
|
E+PT2 = -154.043841278851 +/- 1.282429335696244E-004
|
||
|
|
E+rPT2 = -154.042834184873 +/- 1.264385173675390E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.159625249964790 4.34362599075985
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153724824257570 4.18306716648809
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153899999552380 4.18783393091692
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.905127878503
|
||
|
|
Vee = 148.834577079278
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.100088518529
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.142041790948
|
||
|
|
Vee = 148.233862179698
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.097342580519
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0693 -154.21040012
|
||
|
|
-0.0769 -154.21416247
|
||
|
|
-0.1033 -154.21280952
|
||
|
|
-0.1451 -154.21114642
|
||
|
|
-0.1490 -154.21114980
|
||
|
|
-0.1738 -154.21095713
|
||
|
|
-0.2430 -154.20927666
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0750 -154.08238083 0.12801930 3.48358387
|
||
|
|
-0.0819 -154.07687258 0.13728989 3.73584964
|
||
|
|
-0.0941 -154.07892878 0.13388074 3.64308205
|
||
|
|
-0.1148 -154.08090611 0.13024031 3.54402084
|
||
|
|
-0.1882 -154.06459407 0.14655573 3.98798598
|
||
|
|
-0.3636 -154.05202786 0.15892928 4.32468764
|
||
|
|
-0.4039 -154.05189432 0.15738233 4.28259313
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 618976
|
||
|
|
* Number of unique alpha determinants 618976
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.053185 GB ] [ VIRT MEM : 12.537678 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5511.084854 s ] [ CPU TIME: 379640.249453 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 6176817
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 10.02039112523198
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1314804213 0.000125 0.101E-02 -153.9718992126 0.000147 0.144E-02
|
||
|
|
2 -154.1354762315 0.000003 0.900E-04 -153.9775430987 0.000003 0.135E-03
|
||
|
|
3 -154.1355552140 0.000000 0.119E-04 -153.9776664880 0.000000 0.174E-04
|
||
|
|
4 -154.1355759572 0.000000 0.173E-05 -153.9777030959 0.000000 0.603E-05
|
||
|
|
5 -154.1355799563 0.000000 0.161E-06 -153.9777157754 0.000000 0.182E-05
|
||
|
|
6 -154.1355803283 0.000000 0.306E-07 -153.9777192257 0.000000 0.410E-06
|
||
|
|
7 -154.1355803908 0.000000 0.475E-08 -153.9777201839 0.000000 0.814E-07
|
||
|
|
8 -154.1355804033 0.000000 0.843E-09 -153.9777203470 0.000000 0.118E-07
|
||
|
|
9 -154.1355804053 0.000000 0.121E-09 -153.9777203746 0.000000 0.246E-08
|
||
|
|
10 -154.1355804055 0.000000 0.187E-10 -153.9777203792 0.000000 0.411E-09
|
||
|
|
11 -154.1355804056 0.000000 0.265E-11 -153.9777203801 0.000000 0.111E-09
|
||
|
|
12 -154.1355804056 0.000000 0.260E-12 -153.9777203804 0.000000 0.210E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.116402 GB ] [ VIRT MEM : 20.148857 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8084.198623 s ] [ CPU TIME: 555327.038143 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.581509 GB ] [ VIRT MEM : 13.059975 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8084.902558 s ] [ CPU TIME: 555334.337453 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1355804055872
|
||
|
|
* S^2 of state 1 0.3791171611168164E-12
|
||
|
|
* Energy of state 2 -153.9777203803759
|
||
|
|
* S^2 of state 2 0.3259028535657637E-10
|
||
|
|
* Saved determinants 6176817
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6372488 1.569246
|
||
|
|
# Total weight 0.6372488 2.211228
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.611538 GB ] [ VIRT MEM : 13.088028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8187.868530 s ] [ CPU TIME: 556338.055430 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6085666
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.611538 GB ] [ VIRT MEM : 13.088028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8187.882042 s ] [ CPU TIME: 556339.013072 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6085666
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1355804055872
|
||
|
|
* PT2 Energy denominator -153.9777203803759
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.702232 GB ] [ VIRT MEM : 15.183262 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8193.802288 s ] [ CPU TIME: 556594.909578 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5967951
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.702232 GB ] [ VIRT MEM : 15.183262 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8193.814877 s ] [ CPU TIME: 556594.922082 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5967951
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6411657
|
||
|
|
* Number of fragmented tasks 11632
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.77833085421473
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1970525700 0.161E-02 0.3441882390 0.0118676677 467.0799
|
||
|
|
4 -154.1972760048 0.121E-02 0.3448367691 0.0119318366 584.9740
|
||
|
|
5 -154.1980395287 0.114E-02 0.3500227994 0.0120374891 596.5589
|
||
|
|
6 -154.1982322819 0.940E-03 0.3490275108 0.0121425149 681.5259
|
||
|
|
7 -154.1993357335 0.140E-02 0.3569007636 0.0123007947 800.4913
|
||
|
|
9 -154.1987539458 0.108E-02 0.3545707318 0.0121684135 851.8770
|
||
|
|
10 -154.1988555556 0.977E-03 0.3549075811 0.0121954031 872.0165
|
||
|
|
11 -154.1987925690 0.884E-03 0.3545023477 0.0121860638 922.5969
|
||
|
|
12 -154.1988531325 0.807E-03 0.3547551026 0.0121938893 954.6500
|
||
|
|
13 -154.1989763869 0.751E-03 0.3552319617 0.0122198326 1005.2332
|
||
|
|
14 -154.1988039917 0.702E-03 0.3544107513 0.0121766647 1013.6449
|
||
|
|
15 -154.1988680200 0.656E-03 0.3548849887 0.0121821018 1089.4971
|
||
|
|
17 -154.1990598207 0.630E-03 0.3560747797 0.0122166877 1094.6545
|
||
|
|
18 -154.1989215482 0.600E-03 0.3550343940 0.0121987780 1156.0953
|
||
|
|
19 -154.1986964367 0.612E-03 0.3535513815 0.0121641103 1212.6912
|
||
|
|
20 -154.1985889168 0.590E-03 0.3531364643 0.0121397883 1235.9890
|
||
|
|
22 -154.1986146351 0.579E-03 0.3531558781 0.0121472182 1262.9810
|
||
|
|
24 -154.1985534818 0.555E-03 0.3526401486 0.0121400552 1321.2929
|
||
|
|
25 -154.1984821836 0.551E-03 0.3519682142 0.0121359910 1324.1083
|
||
|
|
27 -154.1982829360 0.531E-03 0.3501998021 0.0121179464 1363.0669
|
||
|
|
28 -154.1982926550 0.512E-03 0.3502475709 0.0121189628 1506.0549
|
||
|
|
30 -154.1982136956 0.510E-03 0.3498732335 0.0120964353 1579.6129
|
||
|
|
32 -154.1981305835 0.483E-03 0.3493587301 0.0120803985 1616.0429
|
||
|
|
35 -154.1980300679 0.444E-03 0.3487118075 0.0120627215 1642.5207
|
||
|
|
37 -154.1980137720 0.433E-03 0.3487535643 0.0120541224 1645.4939
|
||
|
|
38 -154.1979668769 0.424E-03 0.3483617699 0.0120493741 1661.5259
|
||
|
|
39 -154.1980598696 0.423E-03 0.3489221195 0.0120636129 1690.7623
|
||
|
|
40 -154.1981708267 0.427E-03 0.3495521092 0.0120828093 1737.9190
|
||
|
|
42 -154.1980657521 0.403E-03 0.3490503400 0.0120602249 1787.9103
|
||
|
|
43 -154.1981018071 0.395E-03 0.3492542536 0.0120670094 1846.8230
|
||
|
|
45 -154.1981115947 0.393E-03 0.3493869361 0.0120656858 1853.9797
|
||
|
|
47 -154.1981450031 0.395E-03 0.3498096602 0.0120659162 1928.7745
|
||
|
|
48 -154.1981930483 0.375E-03 0.3499443826 0.0120796132 1954.9520
|
||
|
|
50 -154.1982550815 0.363E-03 0.3505198303 0.0120849334 1960.6979
|
||
|
|
51 -154.1981705035 0.360E-03 0.3499691906 0.0120707260 1963.4090
|
||
|
|
52 -154.1981857904 0.353E-03 0.3501259792 0.0120711402 1979.1793
|
||
|
|
54 -154.1982361151 0.346E-03 0.3503743220 0.0120822579 2020.0050
|
||
|
|
55 -154.1982302597 0.342E-03 0.3502472521 0.0120849570 2023.0370
|
||
|
|
62 -154.1983502752 0.313E-03 0.3509369338 0.0121100602 2035.3546
|
||
|
|
63 -154.1983834570 0.310E-03 0.3511766468 0.0121150016 2101.0639
|
||
|
|
67 -154.1983847056 0.301E-03 0.3510422285 0.0121186616 2112.5659
|
||
|
|
68 -154.1983388282 0.297E-03 0.3510020970 0.0121037819 2123.4450
|
||
|
|
71 -154.1983758300 0.286E-03 0.3512668344 0.0121090185 2124.8339
|
||
|
|
73 -154.1984341997 0.286E-03 0.3514304030 0.0121250324 2146.7760
|
||
|
|
74 -154.1984054475 0.284E-03 0.3512719538 0.0121193359 2209.0754
|
||
|
|
75 -154.1983984551 0.280E-03 0.3512703647 0.0121172089 2210.6545
|
||
|
|
77 -154.1984657889 0.277E-03 0.3516005040 0.0121313662 2253.3729
|
||
|
|
80 -154.1985115995 0.276E-03 0.3519000594 0.0121399071 2259.2591
|
||
|
|
82 -154.1984795914 0.275E-03 0.3517889302 0.0121315709 2300.0470
|
||
|
|
84 -154.1984769301 0.272E-03 0.3517736998 0.0121313382 2302.1705
|
||
|
|
87 -154.1984616401 0.264E-03 0.3516179775 0.0121310187 2323.3088
|
||
|
|
89 -154.1984646692 0.259E-03 0.3517005797 0.0121294956 2347.5020
|
||
|
|
91 -154.1984739698 0.254E-03 0.3518546575 0.0121284592 2412.5926
|
||
|
|
98 -154.1984578814 0.237E-03 0.3519706256 0.0121189986 2422.7089
|
||
|
|
103 -154.1984628440 0.223E-03 0.3522291707 0.0121138836 2455.0292
|
||
|
|
104 -154.1984750732 0.221E-03 0.3522943527 0.0121159343 2470.3791
|
||
|
|
105 -154.1984642767 0.219E-03 0.3521772477 0.0121155275 2486.8079
|
||
|
|
111 -154.1983678465 0.198E-03 0.3515304263 0.0121003278 2527.3911
|
||
|
|
115 -154.1983514586 0.193E-03 0.3513848284 0.0120989351 2538.6919
|
||
|
|
120 -154.1984058678 0.185E-03 0.3517257290 0.0121073590 2541.8334
|
||
|
|
122 -154.1983900694 0.183E-03 0.3516040221 0.0121054085 2543.2201
|
||
|
|
123 -154.1984062262 0.182E-03 0.3516937522 0.0121085178 2572.5487
|
||
|
|
126 -154.1984071784 0.178E-03 0.3516797618 0.0121087682 2654.1589
|
||
|
|
135 -154.1984117376 0.170E-03 0.3518811246 0.0121041211 2661.5358
|
||
|
|
137 -154.1983897337 0.169E-03 0.3517411464 0.0121006417 2664.8089
|
||
|
|
139 -154.1983944769 0.167E-03 0.3517510048 0.0121019343 2666.3522
|
||
|
|
141 -154.1983888243 0.165E-03 0.3516837751 0.0121018611 2680.8046
|
||
|
|
142 -154.1983889270 0.163E-03 0.3516683151 0.0121022306 2710.1923
|
||
|
|
149 -154.1983494166 0.161E-03 0.3513949709 0.0120966555 2724.0756
|
||
|
|
151 -154.1983723356 0.159E-03 0.3516142972 0.0120979620 2725.3813
|
||
|
|
152 -154.1983791244 0.158E-03 0.3516334272 0.0120996926 2744.1570
|
||
|
|
154 -154.1984047718 0.157E-03 0.3518459071 0.0121026185 2770.5329
|
||
|
|
157 -154.1984286351 0.157E-03 0.3520035055 0.0121066315 2801.9440
|
||
|
|
158 -154.1984251118 0.156E-03 0.3519795531 0.0121057942 2804.7110
|
||
|
|
160 -154.1984085715 0.151E-03 0.3517862276 0.0121054674 2825.4296
|
||
|
|
163 -154.1983979915 0.149E-03 0.3516933574 0.0121045171 2832.3378
|
||
|
|
165 -154.1983881760 0.148E-03 0.3516221636 0.0121032538 2836.1089
|
||
|
|
167 -154.1983983006 0.147E-03 0.3517047077 0.0121043704 2841.6465
|
||
|
|
168 -154.1983832948 0.144E-03 0.3516133689 0.0121019013 2849.4690
|
||
|
|
169 -154.1983736770 0.143E-03 0.3515712890 0.0120997533 2851.7911
|
||
|
|
170 -154.1983772469 0.142E-03 0.3516027644 0.0121001281 2871.5034
|
||
|
|
172 -154.1983810962 0.142E-03 0.3515946467 0.0121014427 2889.8314
|
||
|
|
173 -154.1983831425 0.142E-03 0.3515931830 0.0121020054 2924.9231
|
||
|
|
177 -154.1984299715 0.138E-03 0.3519200757 0.0121086657 2934.6398
|
||
|
|
182 -154.1984255163 0.137E-03 0.3519624521 0.0121059397 2948.5358
|
||
|
|
184 -154.1984117400 0.136E-03 0.3519061841 0.0121026021 2949.6530
|
||
|
|
188 -154.1984053984 0.130E-03 0.3518784261 0.0121013778 2952.0515
|
||
|
|
189 -154.1984141335 0.129E-03 0.3519182180 0.0121033099 2960.4988
|
||
|
|
190 -154.1983966246 0.130E-03 0.3517963257 0.0121006354 2994.2466
|
||
|
|
197 -154.1983869005 0.125E-03 0.3517203491 0.0120995139 3012.7479
|
||
|
|
198 -154.1983812264 0.124E-03 0.3516668413 0.0120990264 3032.7686
|
||
|
|
205 -154.1983162864 0.121E-03 0.3511589080 0.0120904819 3047.6095
|
||
|
|
210 -154.1983338225 0.120E-03 0.3512839961 0.0120932080 3048.6498
|
||
|
|
213 -154.1983374277 0.119E-03 0.3513040736 0.0120938697 3051.8463
|
||
|
|
214 -154.1983385528 0.118E-03 0.3512760589 0.0120949746 3060.4850
|
||
|
|
216 -154.1983539248 0.118E-03 0.3513889673 0.0120970089 3074.8952
|
||
|
|
217 -154.1983390001 0.118E-03 0.3512963249 0.0120943799 3097.8668
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.737846 GB ] [ VIRT MEM : 14.581444 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11315.619830 s ] [ CPU TIME: 775146.006751 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6021457
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.737846 GB ] [ VIRT MEM : 14.581444 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11315.632532 s ] [ CPU TIME: 775146.019369 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6021457
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6698622
|
||
|
|
* Number of fragmented tasks 23730
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.78097590204328
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0455504829 0.134E-02 0.3764922671 0.0133071085 518.8863
|
||
|
|
4 -154.0454568818 0.978E-03 0.3753849025 0.0133167359 578.5260
|
||
|
|
5 -154.0449132613 0.973E-03 0.3725538150 0.0131931004 675.3316
|
||
|
|
6 -154.0444056126 0.890E-03 0.3699678038 0.0130915618 769.1878
|
||
|
|
7 -154.0447157265 0.812E-03 0.3713761913 0.0131495746 808.8929
|
||
|
|
8 -154.0442527277 0.873E-03 0.3685229995 0.0130660773 899.0034
|
||
|
|
9 -154.0444064049 0.784E-03 0.3687045422 0.0131105675 984.4703
|
||
|
|
11 -154.0439620493 0.704E-03 0.3647969355 0.0130714038 986.9029
|
||
|
|
12 -154.0440274365 0.644E-03 0.3651559415 0.0130777079 1097.1818
|
||
|
|
14 -154.0438387018 0.562E-03 0.3636610844 0.0130624624 1152.7020
|
||
|
|
15 -154.0439317905 0.537E-03 0.3638703639 0.0130894999 1195.1134
|
||
|
|
17 -154.0440120632 0.475E-03 0.3642489742 0.0131157130 1296.5397
|
||
|
|
19 -154.0439847060 0.433E-03 0.3639030426 0.0131101829 1370.7018
|
||
|
|
20 -154.0439190300 0.416E-03 0.3638436100 0.0130883404 1404.7655
|
||
|
|
22 -154.0439654103 0.384E-03 0.3643244081 0.0130847606 1406.7860
|
||
|
|
23 -154.0439189112 0.369E-03 0.3640034234 0.0130792762 1433.5069
|
||
|
|
24 -154.0441145394 0.405E-03 0.3655191000 0.0131047931 1489.7083
|
||
|
|
25 -154.0442752189 0.417E-03 0.3664806981 0.0131315560 1516.0104
|
||
|
|
27 -154.0443773940 0.394E-03 0.3675499240 0.0131390513 1569.8890
|
||
|
|
28 -154.0443918313 0.380E-03 0.3673656248 0.0131497584 1586.2440
|
||
|
|
29 -154.0444413578 0.370E-03 0.3676754499 0.0131562588 1679.6634
|
||
|
|
31 -154.0445393724 0.345E-03 0.3686811796 0.0131600464 1721.2650
|
||
|
|
32 -154.0444675925 0.342E-03 0.3683704519 0.0131428203 1739.1551
|
||
|
|
33 -154.0444868751 0.332E-03 0.3684903647 0.0131461389 1768.0092
|
||
|
|
34 -154.0445543837 0.325E-03 0.3691050942 0.0131514467 1793.1015
|
||
|
|
35 -154.0444096141 0.347E-03 0.3681330620 0.0131285249 1824.3626
|
||
|
|
36 -154.0444129131 0.337E-03 0.3682141324 0.0131264393 1886.7169
|
||
|
|
39 -154.0445909405 0.337E-03 0.3693976585 0.0131522122 1903.6469
|
||
|
|
40 -154.0446427562 0.332E-03 0.3696813936 0.0131630982 1918.5924
|
||
|
|
41 -154.0447669407 0.347E-03 0.3703815549 0.0131852212 2001.9700
|
||
|
|
42 -154.0447588919 0.339E-03 0.3703356218 0.0131838278 2003.5360
|
||
|
|
43 -154.0448062263 0.334E-03 0.3705353283 0.0131946277 2079.3270
|
||
|
|
47 -154.0448968929 0.323E-03 0.3714493948 0.0131987574 2113.6982
|
||
|
|
48 -154.0449439180 0.320E-03 0.3718730591 0.0132027298 2132.3384
|
||
|
|
49 -154.0449189688 0.314E-03 0.3717841769 0.0131960522 2145.0815
|
||
|
|
50 -154.0450107138 0.310E-03 0.3722361356 0.0132146489 2177.9453
|
||
|
|
51 -154.0450154626 0.303E-03 0.3722056399 0.0132166933 2200.4609
|
||
|
|
52 -154.0450050414 0.298E-03 0.3722518150 0.0132123008 2239.9169
|
||
|
|
54 -154.0449117580 0.288E-03 0.3717677276 0.0131956308 2269.5720
|
||
|
|
56 -154.0450199828 0.288E-03 0.3723748074 0.0132151611 2278.1719
|
||
|
|
58 -154.0450174717 0.284E-03 0.3725380464 0.0132082004 2286.1850
|
||
|
|
60 -154.0451630300 0.296E-03 0.3734140174 0.0132357836 2312.4267
|
||
|
|
61 -154.0451820250 0.292E-03 0.3735458707 0.0132382306 2315.3639
|
||
|
|
62 -154.0451952914 0.287E-03 0.3735069568 0.0132437607 2372.4671
|
||
|
|
63 -154.0452428033 0.287E-03 0.3738905002 0.0132487835 2450.2164
|
||
|
|
69 -154.0452404822 0.275E-03 0.3738215941 0.0132498246 2477.6662
|
||
|
|
73 -154.0451750969 0.279E-03 0.3734297611 0.0132381966 2481.0417
|
||
|
|
74 -154.0451464479 0.277E-03 0.3732621184 0.0132328705 2527.2618
|
||
|
|
76 -154.0451286180 0.276E-03 0.3732295831 0.0132278094 2534.9749
|
||
|
|
77 -154.0451337285 0.271E-03 0.3733148928 0.0132265684 2589.5909
|
||
|
|
80 -154.0451716452 0.264E-03 0.3735868428 0.0132319832 2644.7124
|
||
|
|
82 -154.0451195035 0.263E-03 0.3733593783 0.0132193384 2674.7552
|
||
|
|
86 -154.0450754132 0.254E-03 0.3732155421 0.0132082256 2700.3044
|
||
|
|
87 -154.0450628383 0.252E-03 0.3731378161 0.0132058129 2751.1280
|
||
|
|
91 -154.0450335240 0.247E-03 0.3730302081 0.0131978258 2812.1907
|
||
|
|
98 -154.0450413760 0.240E-03 0.3730856609 0.0131976003 2871.6467
|
||
|
|
103 -154.0451503820 0.234E-03 0.3735814666 0.0132213498 2912.9351
|
||
|
|
104 -154.0451463497 0.232E-03 0.3735624130 0.0132199406 2934.3029
|
||
|
|
105 -154.0451615022 0.230E-03 0.3735707818 0.0132248392 2951.2564
|
||
|
|
109 -154.0450760271 0.231E-03 0.3730335749 0.0132098377 2980.5980
|
||
|
|
114 -154.0450869721 0.225E-03 0.3731587662 0.0132078389 2996.8335
|
||
|
|
115 -154.0450705422 0.223E-03 0.3730925819 0.0132041009 3005.5446
|
||
|
|
116 -154.0450705408 0.221E-03 0.3730835981 0.0132040047 3011.8250
|
||
|
|
117 -154.0450605735 0.220E-03 0.3730167118 0.0132021523 3038.6467
|
||
|
|
120 -154.0450747300 0.215E-03 0.3731310015 0.0132035945 3103.2809
|
||
|
|
124 -154.0450468665 0.208E-03 0.3729865477 0.0131992211 3158.3442
|
||
|
|
125 -154.0450241406 0.208E-03 0.3728605063 0.0131950956 3182.6222
|
||
|
|
128 -154.0449750721 0.207E-03 0.3726361539 0.0131844811 3193.1795
|
||
|
|
129 -154.0449712558 0.205E-03 0.3725570629 0.0131854493 3194.9919
|
||
|
|
133 -154.0449304602 0.202E-03 0.3723063512 0.0131783430 3210.8144
|
||
|
|
134 -154.0449460479 0.201E-03 0.3724111054 0.0131808112 3213.7257
|
||
|
|
135 -154.0449180026 0.199E-03 0.3723059427 0.0131745524 3220.3657
|
||
|
|
136 -154.0448962466 0.199E-03 0.3721925033 0.0131702537 3297.6299
|
||
|
|
144 -154.0448640373 0.185E-03 0.3720593925 0.0131611385 3310.2580
|
||
|
|
149 -154.0448015560 0.184E-03 0.3718127755 0.0131462887 3328.2200
|
||
|
|
150 -154.0448097403 0.183E-03 0.3718820745 0.0131471911 3330.6681
|
||
|
|
151 -154.0448458793 0.186E-03 0.3721120876 0.0131529148 3358.4646
|
||
|
|
152 -154.0448429817 0.184E-03 0.3720626126 0.0131536494 3364.4057
|
||
|
|
153 -154.0448398120 0.183E-03 0.3720529977 0.0131527888 3387.3473
|
||
|
|
155 -154.0448110462 0.182E-03 0.3718916296 0.0131474284 3393.9566
|
||
|
|
156 -154.0448320456 0.182E-03 0.3720010648 0.0131514485 3404.9042
|
||
|
|
157 -154.0448535802 0.182E-03 0.3721927092 0.0131536853 3426.9659
|
||
|
|
160 -154.0448295838 0.181E-03 0.3719816899 0.0131519862 3428.6419
|
||
|
|
161 -154.0448442913 0.181E-03 0.3720685838 0.0131549670 3432.8426
|
||
|
|
162 -154.0448356569 0.180E-03 0.3720187685 0.0131533145 3457.0655
|
||
|
|
165 -154.0448457741 0.176E-03 0.3720625123 0.0131558604 3481.1876
|
||
|
|
167 -154.0448176103 0.172E-03 0.3718492619 0.0131523182 3487.9936
|
||
|
|
168 -154.0448245477 0.172E-03 0.3719281204 0.0131525764 3502.1817
|
||
|
|
170 -154.0448242682 0.171E-03 0.3719060855 0.0131531974 3519.3440
|
||
|
|
171 -154.0447973209 0.172E-03 0.3717625488 0.0131480390 3550.5087
|
||
|
|
174 -154.0447814313 0.170E-03 0.3717728032 0.0131424564 3569.0377
|
||
|
|
175 -154.0447993807 0.170E-03 0.3718851534 0.0131454303 3583.9382
|
||
|
|
181 -154.0447960397 0.167E-03 0.3718933507 0.0131438500 3642.8281
|
||
|
|
183 -154.0447903792 0.166E-03 0.3718645346 0.0131425699 3648.4890
|
||
|
|
187 -154.0447993521 0.166E-03 0.3719046520 0.0131441610 3650.6623
|
||
|
|
188 -154.0447990386 0.165E-03 0.3718835694 0.0131447109 3652.8887
|
||
|
|
189 -154.0448171929 0.165E-03 0.3719959531 0.0131483748 3666.3473
|
||
|
|
190 -154.0447999081 0.165E-03 0.3719381435 0.0131439722 3667.4939
|
||
|
|
191 -154.0448021686 0.164E-03 0.3719686628 0.0131439443 3708.9952
|
||
|
|
196 -154.0448336775 0.164E-03 0.3722732788 0.0131462812 3718.4958
|
||
|
|
198 -154.0448300897 0.164E-03 0.3722625225 0.0131456124 3753.6193
|
||
|
|
205 -154.0448543667 0.159E-03 0.3724454602 0.0131482042 3758.9137
|
||
|
|
206 -154.0448526371 0.159E-03 0.3724227272 0.0131483817 3779.6807
|
||
|
|
208 -154.0448401057 0.157E-03 0.3723253725 0.0131466177 3789.3936
|
||
|
|
210 -154.0448336595 0.155E-03 0.3723042577 0.0131455410 3805.4931
|
||
|
|
213 -154.0448081869 0.154E-03 0.3721246896 0.0131418502 3806.5144
|
||
|
|
215 -154.0448408129 0.155E-03 0.3723397003 0.0131471904 3808.5279
|
||
|
|
216 -154.0448288543 0.155E-03 0.3722625360 0.0131451344 3834.1051
|
||
|
|
217 -154.0448225421 0.154E-03 0.3722461098 0.0131433000 3838.6353
|
||
|
|
218 -154.0448393585 0.155E-03 0.3723137821 0.0131473678 3854.4313
|
||
|
|
222 -154.0448346283 0.155E-03 0.3723202000 0.0131456324 3871.2297
|
||
|
|
223 -154.0448339136 0.154E-03 0.3723203000 0.0131453459 3875.3798
|
||
|
|
224 -154.0448370309 0.153E-03 0.3723242070 0.0131462475 3885.4508
|
||
|
|
227 -154.0448787569 0.151E-03 0.3726779676 0.0131501571 3898.2761
|
||
|
|
228 -154.0448653172 0.151E-03 0.3725915449 0.0131480342 3902.9477
|
||
|
|
230 -154.0448523489 0.150E-03 0.3724977937 0.0131461619 3943.6090
|
||
|
|
231 -154.0448719062 0.151E-03 0.3726063425 0.0131499433 3946.0582
|
||
|
|
232 -154.0448784396 0.150E-03 0.3726479592 0.0131509792 3957.6041
|
||
|
|
235 -154.0448772950 0.149E-03 0.3726943672 0.0131492796 3973.5457
|
||
|
|
237 -154.0448784758 0.149E-03 0.3726950697 0.0131495303 3977.7528
|
||
|
|
241 -154.0448791852 0.147E-03 0.3727407332 0.0131481138 3993.5836
|
||
|
|
242 -154.0448843248 0.146E-03 0.3727519972 0.0131497886 4004.8931
|
||
|
|
245 -154.0449036953 0.145E-03 0.3728819417 0.0131528802 4028.0022
|
||
|
|
247 -154.0448854725 0.145E-03 0.3727758244 0.0131494556 4036.2624
|
||
|
|
250 -154.0448630775 0.145E-03 0.3726062003 0.0131463303 4042.0481
|
||
|
|
252 -154.0448659452 0.144E-03 0.3726417035 0.0131461176 4048.7845
|
||
|
|
255 -154.0448088998 0.142E-03 0.3722761379 0.0131369795 4060.4810
|
||
|
|
256 -154.0448187953 0.142E-03 0.3723321167 0.0131387926 4077.9472
|
||
|
|
258 -154.0448157937 0.141E-03 0.3722828079 0.0131391793 4122.3189
|
||
|
|
263 -154.0448034127 0.139E-03 0.3721853407 0.0131374460 4133.9694
|
||
|
|
266 -154.0447988013 0.138E-03 0.3721377233 0.0131368981 4156.8019
|
||
|
|
267 -154.0448008005 0.137E-03 0.3721456612 0.0131372902 4172.0246
|
||
|
|
270 -154.0448083386 0.135E-03 0.3722421142 0.0131376323 4174.3949
|
||
|
|
271 -154.0447994543 0.134E-03 0.3721978456 0.0131359296 4205.8635
|
||
|
|
276 -154.0447993993 0.134E-03 0.3722020280 0.0131357683 4228.7960
|
||
|
|
277 -154.0447998995 0.134E-03 0.3722084521 0.0131357696 4247.8055
|
||
|
|
287 -154.0447965456 0.131E-03 0.3722388123 0.0131345079 4266.7320
|
||
|
|
290 -154.0448028104 0.129E-03 0.3722904837 0.0131351825 4275.8991
|
||
|
|
292 -154.0448086238 0.128E-03 0.3722909633 0.0131371102 4295.6978
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 8735338
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6372488 1.569246
|
||
|
|
# Total weight 0.6372488 2.211228
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.432732 GB ] [ VIRT MEM : 13.992134 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15641.578526 s ] [ CPU TIME: 1076062.488831 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6085666
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.432732 GB ] [ VIRT MEM : 13.992134 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15641.591776 s ] [ CPU TIME: 1076062.501992 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6085666
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6335135 1.578498
|
||
|
|
# Total weight 0.6335135 2.224266
|
||
|
|
* Correlation ratio 0.8875357809913376
|
||
|
|
|
||
|
|
Summary at N_det = 6176817
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13558041 -153.97772038
|
||
|
|
# Excit. (au) 0.00000000 0.15786003
|
||
|
|
# Excit. (eV) 0.00000000 4.29559176
|
||
|
|
# PT2 -0.06275859 0.00011814 -0.06708824 0.00012829
|
||
|
|
# rPT2 -0.06200864 0.00011673 -0.06621833 0.00012663
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19833900 0.00011814 -154.04480862 0.00012829
|
||
|
|
# E+rPT2 -154.19758904 0.00011673 -154.04393871 0.00012663
|
||
|
|
# Excit. (au) 0.00000000 0.00016707 0.15353038 0.00017440
|
||
|
|
# Excit. (eV) 0.00000000 0.00454625 4.17777596 0.00474565
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 6176817
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 272473
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.791171611168164E-013
|
||
|
|
E = -154.135580405587
|
||
|
|
Variance = 0.351296324854332
|
||
|
|
PT norm = 0.109974451272639
|
||
|
|
PT2 = -6.275859448900387E-002
|
||
|
|
rPT2 = -6.200863845640158E-002
|
||
|
|
E+PT2 = -154.198339000076 +/- 1.181374965080136E-004
|
||
|
|
E+rPT2 = -154.197589044044 +/- 1.167257706893572E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.259028535657637E-011
|
||
|
|
E = -153.977720380376
|
||
|
|
Variance = 0.372290963312985
|
||
|
|
PT norm = 0.114617233538603
|
||
|
|
PT2 = -6.708824345560055E-002
|
||
|
|
rPT2 = -6.621832600798211E-002
|
||
|
|
E+PT2 = -154.044808623831 +/- 1.282913680490758E-004
|
||
|
|
E+rPT2 = -154.043938706384 +/- 1.266278441036532E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.157860025211278 4.29559175983096
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153530376244681 4.17777596448327
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153650337659712 4.18104028212934
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.919831414102
|
||
|
|
Vee = 148.833368790227
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.112310581672
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.201603832350
|
||
|
|
Vee = 148.262380589367
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.122931225990
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0648 -154.21628764
|
||
|
|
-0.0693 -154.21257151
|
||
|
|
-0.0769 -154.21415926
|
||
|
|
-0.1033 -154.21297148
|
||
|
|
-0.1451 -154.21140415
|
||
|
|
-0.1490 -154.21138042
|
||
|
|
-0.1738 -154.21118224
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0706 -154.06075060 0.15553704 4.23237996
|
||
|
|
-0.0750 -154.07120674 0.14136477 3.84673271
|
||
|
|
-0.0819 -154.07322148 0.14093778 3.83511387
|
||
|
|
-0.0941 -154.07667179 0.13629969 3.70890496
|
||
|
|
-0.1148 -154.07940641 0.13199774 3.59184279
|
||
|
|
-0.1882 -154.06553490 0.14584552 3.96866023
|
||
|
|
-0.3636 -154.05354962 0.15763262 4.28940362
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1240070
|
||
|
|
* Number of unique alpha determinants 1240070
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.873363 GB ] [ VIRT MEM : 19.457153 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16799.945152 s ] [ CPU TIME: 1156132.465884 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 14876871
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 23.39323992654681
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1353597723 0.000098 0.104E-02 -153.9773179252 0.000205 0.142E-02
|
||
|
|
2 -154.1397085400 0.000002 0.108E-03 -153.9832372958 0.000005 0.143E-03
|
||
|
|
3 -154.1397932809 0.000000 0.105E-04 -153.9833638439 0.000001 0.145E-04
|
||
|
|
4 -154.1398118078 0.000000 0.104E-05 -153.9833874980 0.000000 0.210E-05
|
||
|
|
5 -154.1398144989 0.000000 0.147E-06 -153.9833916858 0.000000 0.526E-06
|
||
|
|
6 -154.1398147825 0.000000 0.180E-07 -153.9833925478 0.000000 0.573E-07
|
||
|
|
7 -154.1398148206 0.000000 0.201E-08 -153.9833926876 0.000000 0.129E-07
|
||
|
|
8 -154.1398148255 0.000000 0.285E-09 -153.9833927151 0.000000 0.316E-08
|
||
|
|
9 -154.1398148262 0.000000 0.562E-10 -153.9833927220 0.000000 0.918E-09
|
||
|
|
10 -154.1398148263 0.000000 0.127E-10 -153.9833927239 0.000000 0.221E-09
|
||
|
|
11 -154.1398148264 0.000000 0.314E-11 -153.9833927244 0.000000 0.471E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.942059 GB ] [ VIRT MEM : 36.528458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29485.173535 s ] [ CPU TIME: 2033460.181152 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.648327 GB ] [ VIRT MEM : 18.232502 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29486.970026 s ] [ CPU TIME: 2033467.628053 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1398148263508
|
||
|
|
* S^2 of state 1 0.2764043309175741E-10
|
||
|
|
* Energy of state 2 -153.9833927244397
|
||
|
|
* S^2 of state 2 0.3165236100160754E-09
|
||
|
|
* Saved determinants 14876871
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6335135 1.578498
|
||
|
|
# Total weight 0.6335135 2.230907
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.550735 GB ] [ VIRT MEM : 15.835037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29720.835920 s ] [ CPU TIME: 2035872.020759 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14632216
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.550735 GB ] [ VIRT MEM : 15.835037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29720.867912 s ] [ CPU TIME: 2035874.319060 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14632216
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1398148263508
|
||
|
|
* PT2 Energy denominator -153.9833927244397
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.589081 GB ] [ VIRT MEM : 17.889088 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29732.020995 s ] [ CPU TIME: 2036412.546159 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14267726
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.589081 GB ] [ VIRT MEM : 17.889088 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29732.050864 s ] [ CPU TIME: 2036412.575900 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14267726
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 14714976
|
||
|
|
* Number of fragmented tasks 11910
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.886960282996297
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1986464689 0.141E-02 0.3376551646 0.0110783476 807.3363
|
||
|
|
4 -154.1997444981 0.145E-02 0.3433626433 0.0112956613 993.9574
|
||
|
|
5 -154.1996918338 0.108E-02 0.3435722826 0.0112536656 1095.0573
|
||
|
|
6 -154.2001456549 0.995E-03 0.3451684561 0.0113744950 1237.4377
|
||
|
|
7 -154.1997319999 0.939E-03 0.3417927542 0.0113243817 1347.5792
|
||
|
|
8 -154.1996333652 0.814E-03 0.3419317891 0.0112784104 1494.3395
|
||
|
|
9 -154.1992954268 0.746E-03 0.3387852369 0.0112551182 1678.0995
|
||
|
|
12 -154.1987025688 0.648E-03 0.3336991276 0.0111982779 1725.5226
|
||
|
|
13 -154.1987144712 0.595E-03 0.3339871822 0.0111933912 1753.8666
|
||
|
|
14 -154.1986675265 0.552E-03 0.3333946323 0.0111965190 1883.8144
|
||
|
|
15 -154.1988739090 0.493E-03 0.3343496874 0.0112431174 1976.2218
|
||
|
|
17 -154.1984813589 0.504E-03 0.3316016635 0.0111846576 2002.4953
|
||
|
|
18 -154.1982890555 0.513E-03 0.3302751042 0.0111555168 2059.3787
|
||
|
|
19 -154.1984252427 0.505E-03 0.3312210078 0.0111739488 2154.0164
|
||
|
|
20 -154.1984275977 0.476E-03 0.3313678884 0.0111714823 2269.7554
|
||
|
|
22 -154.1985962672 0.516E-03 0.3325389466 0.0111948957 2383.0364
|
||
|
|
23 -154.1985268886 0.498E-03 0.3321720428 0.0111793775 2393.1632
|
||
|
|
25 -154.1984348420 0.457E-03 0.3313294947 0.0111714939 2445.9003
|
||
|
|
27 -154.1986015574 0.443E-03 0.3325269090 0.0111953633 2531.1179
|
||
|
|
28 -154.1986316902 0.428E-03 0.3328189610 0.0111964223 2607.4713
|
||
|
|
29 -154.1986159784 0.413E-03 0.3329838382 0.0111868950 2722.4013
|
||
|
|
30 -154.1986632399 0.426E-03 0.3333540598 0.0111954737 2790.8608
|
||
|
|
31 -154.1988889230 0.470E-03 0.3347117243 0.0112352748 2842.5373
|
||
|
|
32 -154.1990001932 0.469E-03 0.3352944991 0.0112552463 2931.1688
|
||
|
|
33 -154.1990866527 0.457E-03 0.3360616316 0.0112651399 2938.7883
|
||
|
|
34 -154.1990673327 0.444E-03 0.3358856552 0.0112640743 3019.0528
|
||
|
|
35 -154.1989701579 0.442E-03 0.3351913822 0.0112491090 3023.9033
|
||
|
|
36 -154.1989746067 0.437E-03 0.3352514673 0.0112489044 3077.6254
|
||
|
|
37 -154.1989883052 0.425E-03 0.3352659403 0.0112534089 3082.2164
|
||
|
|
38 -154.1990430713 0.417E-03 0.3356922318 0.0112607092 3097.7777
|
||
|
|
40 -154.1989685895 0.399E-03 0.3352964619 0.0112464403 3208.9805
|
||
|
|
41 -154.1988833066 0.394E-03 0.3348834244 0.0112287058 3225.2421
|
||
|
|
42 -154.1989296308 0.387E-03 0.3351260307 0.0112379212 3301.4673
|
||
|
|
43 -154.1990138995 0.387E-03 0.3358126998 0.0112476370 3407.1663
|
||
|
|
46 -154.1991280016 0.366E-03 0.3366400573 0.0112645350 3446.1334
|
||
|
|
47 -154.1991469913 0.359E-03 0.3366099328 0.0112717057 3518.2704
|
||
|
|
48 -154.1991522103 0.355E-03 0.3366753333 0.0112715620 3534.4510
|
||
|
|
49 -154.1991658317 0.348E-03 0.3367967173 0.0112717703 3558.4734
|
||
|
|
50 -154.1992229888 0.346E-03 0.3370328419 0.0112841435 3579.7853
|
||
|
|
53 -154.1992205593 0.342E-03 0.3373830319 0.0112711337 3632.6202
|
||
|
|
54 -154.1992128808 0.336E-03 0.3373139475 0.0112708153 3677.9763
|
||
|
|
55 -154.1991320149 0.339E-03 0.3368031008 0.0112574227 3718.6214
|
||
|
|
58 -154.1991117257 0.335E-03 0.3365371168 0.0112595381 3743.5993
|
||
|
|
59 -154.1990925135 0.330E-03 0.3364881368 0.0112542267 3769.4775
|
||
|
|
61 -154.1991045614 0.320E-03 0.3366721285 0.0112530253 3839.0361
|
||
|
|
63 -154.1990800333 0.300E-03 0.3363749303 0.0112533648 3848.1503
|
||
|
|
64 -154.1991206444 0.298E-03 0.3367057696 0.0112577643 3882.6333
|
||
|
|
68 -154.1991699506 0.289E-03 0.3371404437 0.0112627251 3905.3381
|
||
|
|
69 -154.1991780481 0.285E-03 0.3371685609 0.0112654245 3930.9803
|
||
|
|
70 -154.1992179071 0.282E-03 0.3374058190 0.0112723472 3943.0270
|
||
|
|
72 -154.1992556013 0.276E-03 0.3375884291 0.0112795031 3966.1115
|
||
|
|
74 -154.1992710123 0.269E-03 0.3376476755 0.0112824619 4083.4294
|
||
|
|
77 -154.1991862480 0.263E-03 0.3370748302 0.0112690778 4099.3168
|
||
|
|
78 -154.1992394246 0.265E-03 0.3374164453 0.0112780060 4126.3247
|
||
|
|
80 -154.1992772467 0.261E-03 0.3377359111 0.0112819392 4178.2173
|
||
|
|
82 -154.1992532714 0.257E-03 0.3375828810 0.0112777539 4252.6003
|
||
|
|
84 -154.1993623078 0.254E-03 0.3382090330 0.0112978362 4257.0854
|
||
|
|
86 -154.1994275619 0.253E-03 0.3384595203 0.0113124969 4299.2689
|
||
|
|
87 -154.1994043775 0.251E-03 0.3383104349 0.0113088150 4362.5560
|
||
|
|
91 -154.1993873679 0.239E-03 0.3383348573 0.0113017120 4363.6718
|
||
|
|
92 -154.1993512950 0.239E-03 0.3380922226 0.0112961948 4392.2826
|
||
|
|
93 -154.1993543722 0.237E-03 0.3380930843 0.0112972190 4432.6273
|
||
|
|
96 -154.1993470856 0.223E-03 0.3378359111 0.0113030136 4457.6467
|
||
|
|
97 -154.1993735851 0.222E-03 0.3380577842 0.0113061963 4482.4070
|
||
|
|
101 -154.1993072127 0.217E-03 0.3375976284 0.0112967273 4506.1900
|
||
|
|
103 -154.1992661188 0.210E-03 0.3373350464 0.0112895143 4600.8298
|
||
|
|
109 -154.1992322346 0.206E-03 0.3372245752 0.0112812718 4654.1981
|
||
|
|
112 -154.1991801680 0.204E-03 0.3368831087 0.0112731053 4662.7793
|
||
|
|
113 -154.1992166484 0.205E-03 0.3371393624 0.0112782879 4672.2504
|
||
|
|
114 -154.1992419458 0.205E-03 0.3373011634 0.0112823443 4686.7142
|
||
|
|
115 -154.1992709054 0.205E-03 0.3374397948 0.0112881717 4724.9623
|
||
|
|
121 -154.1992731374 0.195E-03 0.3374893946 0.0112883699 4743.5607
|
||
|
|
122 -154.1992732850 0.194E-03 0.3374308229 0.0112899872 4755.6180
|
||
|
|
123 -154.1992668470 0.192E-03 0.3374536429 0.0112879351 4807.3850
|
||
|
|
125 -154.1992671738 0.189E-03 0.3374399247 0.0112885203 4822.6961
|
||
|
|
126 -154.1992304202 0.191E-03 0.3371678301 0.0112833296 4827.3035
|
||
|
|
128 -154.1992070476 0.185E-03 0.3370408578 0.0112791178 4852.2578
|
||
|
|
131 -154.1991634573 0.184E-03 0.3366930214 0.0112742276 4891.1455
|
||
|
|
134 -154.1991650858 0.181E-03 0.3366849303 0.0112748123 4924.7490
|
||
|
|
137 -154.1991526986 0.176E-03 0.3365476136 0.0112746367 4928.1495
|
||
|
|
138 -154.1991511136 0.175E-03 0.3365377065 0.0112742533 4955.6898
|
||
|
|
139 -154.1991674600 0.174E-03 0.3366456625 0.0112768700 4968.0261
|
||
|
|
141 -154.1991874465 0.171E-03 0.3367612751 0.0112808564 4977.2423
|
||
|
|
142 -154.1991888959 0.170E-03 0.3367747370 0.0112810064 5025.0106
|
||
|
|
144 -154.1991923167 0.168E-03 0.3368215956 0.0112805338 5037.9586
|
||
|
|
146 -154.1991969048 0.166E-03 0.3368040916 0.0112821695 5062.7518
|
||
|
|
147 -154.1992034829 0.165E-03 0.3368596323 0.0112829667 5072.8983
|
||
|
|
148 -154.1991937302 0.164E-03 0.3368288282 0.0112805789 5084.0015
|
||
|
|
149 -154.1991987481 0.162E-03 0.3368407248 0.0112821705 5087.4893
|
||
|
|
150 -154.1992015753 0.160E-03 0.3368864221 0.0112817693 5092.1938
|
||
|
|
151 -154.1992056781 0.159E-03 0.3369007095 0.0112826404 5103.9799
|
||
|
|
152 -154.1992177287 0.159E-03 0.3369519383 0.0112854236 5129.4819
|
||
|
|
153 -154.1992261638 0.158E-03 0.3369987951 0.0112869560 5155.2416
|
||
|
|
154 -154.1992205793 0.157E-03 0.3370027601 0.0112849922 5157.4158
|
||
|
|
155 -154.1992358259 0.157E-03 0.3370939650 0.0112877876 5191.2882
|
||
|
|
156 -154.1992345413 0.156E-03 0.3370880081 0.0112873404 5210.4645
|
||
|
|
157 -154.1992481969 0.150E-03 0.3371748829 0.0112896946 5235.9453
|
||
|
|
160 -154.1992399619 0.147E-03 0.3370976227 0.0112890448 5253.5215
|
||
|
|
161 -154.1992541432 0.147E-03 0.3372137127 0.0112906682 5259.9033
|
||
|
|
163 -154.1992581621 0.146E-03 0.3372387554 0.0112914346 5305.6383
|
||
|
|
167 -154.1992525431 0.137E-03 0.3372482183 0.0112888481 5322.4759
|
||
|
|
168 -154.1992479704 0.136E-03 0.3372129945 0.0112882881 5338.7660
|
||
|
|
170 -154.1992634198 0.135E-03 0.3373233114 0.0112904622 5377.3434
|
||
|
|
171 -154.1992572618 0.134E-03 0.3372945203 0.0112892209 5399.5607
|
||
|
|
172 -154.1992481675 0.134E-03 0.3372491728 0.0112873240 5401.2463
|
||
|
|
174 -154.1992377491 0.133E-03 0.3372057575 0.0112850053 5405.2619
|
||
|
|
175 -154.1992445118 0.130E-03 0.3372600233 0.0112860688 5436.0810
|
||
|
|
177 -154.1992553527 0.130E-03 0.3373167804 0.0112881675 5474.8070
|
||
|
|
182 -154.1992341807 0.127E-03 0.3371757941 0.0112851095 5485.7660
|
||
|
|
186 -154.1992343342 0.126E-03 0.3372114790 0.0112841476 5539.8233
|
||
|
|
189 -154.1992380295 0.126E-03 0.3372636567 0.0112839397 5555.1663
|
||
|
|
192 -154.1992402594 0.125E-03 0.3372632634 0.0112850174 5582.4467
|
||
|
|
194 -154.1992567858 0.123E-03 0.3374104467 0.0112864099 5593.4414
|
||
|
|
195 -154.1992664424 0.123E-03 0.3374625228 0.0112881127 5625.1911
|
||
|
|
197 -154.1992530175 0.123E-03 0.3373476413 0.0112864944 5650.5070
|
||
|
|
202 -154.1992453082 0.120E-03 0.3372917176 0.0112852392 5655.4903
|
||
|
|
204 -154.1992509394 0.119E-03 0.3373844167 0.0112845701 5667.9347
|
||
|
|
207 -154.1992542330 0.119E-03 0.3373998249 0.0112849693 5671.6675
|
||
|
|
208 -154.1992579199 0.118E-03 0.3374307474 0.0112854256 5715.0410
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.022087 GB ] [ VIRT MEM : 19.696774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35493.442969 s ] [ CPU TIME: 2438555.061611 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14522586
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.022087 GB ] [ VIRT MEM : 19.696774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35493.475043 s ] [ CPU TIME: 2438555.093553 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14522586
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 15212115
|
||
|
|
* Number of fragmented tasks 24498
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.899559185728430
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0455337004 0.133E-02 0.3562963568 0.0117877050 1018.1535
|
||
|
|
4 -154.0455256293 0.865E-03 0.3527843493 0.0119166466 1203.8901
|
||
|
|
5 -154.0447269383 0.113E-02 0.3471177303 0.0117882953 1348.4611
|
||
|
|
6 -154.0452593148 0.103E-02 0.3501047643 0.0118836751 1533.9633
|
||
|
|
7 -154.0456303878 0.971E-03 0.3520151602 0.0119634421 1651.1376
|
||
|
|
8 -154.0456510622 0.836E-03 0.3525515021 0.0119598557 1840.4995
|
||
|
|
9 -154.0458673860 0.771E-03 0.3531692141 0.0120101955 1986.3965
|
||
|
|
11 -154.0461931137 0.657E-03 0.3540946679 0.0120963717 2078.7175
|
||
|
|
12 -154.0462431453 0.600E-03 0.3545351459 0.0120962244 2147.6575
|
||
|
|
13 -154.0461874009 0.554E-03 0.3540013739 0.0120917835 2229.7916
|
||
|
|
14 -154.0463643830 0.543E-03 0.3546134711 0.0121368406 2365.4122
|
||
|
|
15 -154.0463911636 0.498E-03 0.3552990792 0.0121251268 2434.3871
|
||
|
|
17 -154.0464746967 0.465E-03 0.3555088442 0.0121449617 2452.0359
|
||
|
|
18 -154.0465664945 0.447E-03 0.3562837775 0.0121519833 2562.0585
|
||
|
|
19 -154.0467048948 0.454E-03 0.3573476775 0.0121703764 2691.0934
|
||
|
|
20 -154.0466255497 0.438E-03 0.3570350047 0.0121557091 2814.9057
|
||
|
|
22 -154.0466461604 0.453E-03 0.3568781785 0.0121657930 2892.3615
|
||
|
|
23 -154.0465615515 0.441E-03 0.3562419818 0.0121551551 2912.1135
|
||
|
|
24 -154.0466269425 0.427E-03 0.3563535522 0.0121753054 3007.3836
|
||
|
|
25 -154.0466957065 0.427E-03 0.3570399944 0.0121794629 3021.7099
|
||
|
|
26 -154.0466968300 0.410E-03 0.3576703616 0.0121603628 3041.1585
|
||
|
|
27 -154.0466619757 0.396E-03 0.3572874683 0.0121610947 3228.0210
|
||
|
|
28 -154.0467557672 0.393E-03 0.3574989640 0.0121854385 3290.7654
|
||
|
|
29 -154.0467149004 0.381E-03 0.3573488372 0.0121768547 3390.2166
|
||
|
|
30 -154.0467064283 0.368E-03 0.3576065632 0.0121676408 3478.2394
|
||
|
|
31 -154.0467447602 0.356E-03 0.3579894048 0.0121684713 3528.0840
|
||
|
|
32 -154.0467171332 0.345E-03 0.3575717223 0.0121706253 3669.9705
|
||
|
|
34 -154.0467040435 0.325E-03 0.3575599480 0.0121680501 3781.6105
|
||
|
|
35 -154.0466815741 0.316E-03 0.3573586137 0.0121667196 3787.7385
|
||
|
|
36 -154.0466917898 0.308E-03 0.3573789599 0.0121698490 3844.5937
|
||
|
|
38 -154.0465541087 0.302E-03 0.3566894221 0.0121435797 3899.1336
|
||
|
|
39 -154.0465681009 0.295E-03 0.3566766658 0.0121493108 3970.2510
|
||
|
|
40 -154.0466515065 0.299E-03 0.3571536447 0.0121637365 3995.5346
|
||
|
|
41 -154.0466209585 0.294E-03 0.3569163688 0.0121594699 4120.1252
|
||
|
|
42 -154.0465638489 0.302E-03 0.3564311282 0.0121536127 4193.3952
|
||
|
|
43 -154.0465070486 0.301E-03 0.3560983599 0.0121445917 4282.5178
|
||
|
|
45 -154.0464818086 0.289E-03 0.3563138032 0.0121306208 4322.6353
|
||
|
|
47 -154.0465166206 0.272E-03 0.3565079547 0.0121370561 4462.7710
|
||
|
|
49 -154.0465382109 0.268E-03 0.3566522575 0.0121403321 4477.9385
|
||
|
|
50 -154.0464887735 0.268E-03 0.3564210695 0.0121297551 4633.3977
|
||
|
|
52 -154.0465207654 0.259E-03 0.3564376988 0.0121395421 4652.1155
|
||
|
|
54 -154.0464982122 0.263E-03 0.3561492885 0.0121411139 4688.9155
|
||
|
|
55 -154.0465498130 0.263E-03 0.3564731021 0.0121485896 4751.3865
|
||
|
|
56 -154.0465990869 0.263E-03 0.3568220366 0.0121561175 4797.1125
|
||
|
|
58 -154.0467248010 0.263E-03 0.3574856832 0.0121827623 4867.5466
|
||
|
|
60 -154.0466830691 0.257E-03 0.3572521008 0.0121747157 4892.3565
|
||
|
|
61 -154.0467010399 0.254E-03 0.3573760988 0.0121775936 4907.2615
|
||
|
|
62 -154.0466765865 0.251E-03 0.3571520507 0.0121749689 4924.2497
|
||
|
|
63 -154.0467027755 0.248E-03 0.3573889498 0.0121772282 4972.9095
|
||
|
|
65 -154.0467142910 0.242E-03 0.3575757284 0.0121764238 5006.0183
|
||
|
|
67 -154.0467498862 0.245E-03 0.3578958748 0.0121789544 5007.5270
|
||
|
|
68 -154.0468153529 0.250E-03 0.3582851051 0.0121907569 5079.9790
|
||
|
|
69 -154.0467557458 0.254E-03 0.3580294544 0.0121771621 5096.6712
|
||
|
|
70 -154.0467612121 0.250E-03 0.3580221163 0.0121790565 5100.0985
|
||
|
|
71 -154.0467987835 0.249E-03 0.3582839848 0.0121851980 5152.0735
|
||
|
|
72 -154.0467925134 0.246E-03 0.3582252835 0.0121853122 5170.1815
|
||
|
|
73 -154.0467749416 0.243E-03 0.3581132528 0.0121827954 5198.8475
|
||
|
|
74 -154.0467622592 0.240E-03 0.3579609650 0.0121829244 5274.7877
|
||
|
|
76 -154.0467443525 0.234E-03 0.3577797914 0.0121827398 5306.3287
|
||
|
|
77 -154.0467305736 0.231E-03 0.3576504888 0.0121816952 5394.6415
|
||
|
|
79 -154.0466912962 0.229E-03 0.3573530318 0.0121775318 5396.6731
|
||
|
|
80 -154.0467013068 0.226E-03 0.3573321323 0.0121818133 5462.4276
|
||
|
|
82 -154.0466875656 0.222E-03 0.3573239453 0.0121784316 5489.7930
|
||
|
|
83 -154.0466666190 0.220E-03 0.3572403673 0.0121736054 5512.5085
|
||
|
|
84 -154.0466726661 0.214E-03 0.3573391312 0.0121727079 5585.1650
|
||
|
|
86 -154.0466929829 0.209E-03 0.3572877674 0.0121809307 5616.5500
|
||
|
|
87 -154.0466697390 0.208E-03 0.3571826854 0.0121755860 5651.9789
|
||
|
|
89 -154.0466619935 0.204E-03 0.3571922612 0.0121727674 5702.4355
|
||
|
|
90 -154.0466784975 0.202E-03 0.3573419454 0.0121741179 5712.5001
|
||
|
|
91 -154.0467087481 0.202E-03 0.3575180256 0.0121791662 5817.5055
|
||
|
|
96 -154.0467153556 0.209E-03 0.3574918654 0.0121835220 5834.9463
|
||
|
|
97 -154.0466876473 0.209E-03 0.3572865981 0.0121802093 5899.3005
|
||
|
|
100 -154.0466591196 0.206E-03 0.3570422836 0.0121775121 6011.8775
|
||
|
|
103 -154.0466578859 0.204E-03 0.3569734938 0.0121796781 6030.3634
|
||
|
|
104 -154.0466213170 0.205E-03 0.3567084264 0.0121742454 6052.0633
|
||
|
|
105 -154.0466589390 0.207E-03 0.3570111829 0.0121776208 6090.3375
|
||
|
|
107 -154.0466708998 0.204E-03 0.3570784393 0.0121795302 6138.4585
|
||
|
|
108 -154.0467086355 0.203E-03 0.3573632362 0.0121842538 6160.2511
|
||
|
|
109 -154.0466978990 0.201E-03 0.3572953701 0.0121822031 6163.2552
|
||
|
|
110 -154.0467271936 0.202E-03 0.3574407458 0.0121880679 6165.1955
|
||
|
|
111 -154.0467189022 0.200E-03 0.3574385802 0.0121851149 6171.9502
|
||
|
|
112 -154.0467336511 0.199E-03 0.3574718566 0.0121895587 6175.5705
|
||
|
|
113 -154.0467109726 0.198E-03 0.3573295434 0.0121856372 6240.3995
|
||
|
|
114 -154.0467261278 0.197E-03 0.3573613545 0.0121897708 6261.7912
|
||
|
|
117 -154.0467894142 0.198E-03 0.3577844328 0.0121994632 6283.9848
|
||
|
|
118 -154.0467857128 0.196E-03 0.3577680127 0.0121986086 6321.5412
|
||
|
|
119 -154.0467727651 0.195E-03 0.3576735862 0.0121968462 6365.1697
|
||
|
|
120 -154.0467451221 0.195E-03 0.3575517973 0.0121907245 6453.5967
|
||
|
|
123 -154.0466812659 0.198E-03 0.3572557736 0.0121757034 6460.7947
|
||
|
|
124 -154.0466986373 0.197E-03 0.3573780649 0.0121779274 6488.8475
|
||
|
|
125 -154.0467095891 0.196E-03 0.3573666624 0.0121824725 6553.8336
|
||
|
|
127 -154.0466827575 0.195E-03 0.3572432226 0.0121770601 6555.9533
|
||
|
|
128 -154.0466860781 0.194E-03 0.3573110251 0.0121763846 6613.8445
|
||
|
|
131 -154.0466637216 0.193E-03 0.3572667694 0.0121703239 6651.8394
|
||
|
|
132 -154.0466423105 0.192E-03 0.3571355607 0.0121663841 6679.2855
|
||
|
|
134 -154.0466675201 0.194E-03 0.3571462373 0.0121747981 6741.3877
|
||
|
|
138 -154.0466208006 0.194E-03 0.3568345947 0.0121673112 6742.4617
|
||
|
|
141 -154.0465887519 0.193E-03 0.3566114327 0.0121622430 6799.7905
|
||
|
|
143 -154.0465517258 0.190E-03 0.3563559546 0.0121561860 6843.8625
|
||
|
|
144 -154.0465334887 0.190E-03 0.3562659307 0.0121525042 6855.9649
|
||
|
|
146 -154.0465547411 0.188E-03 0.3563976713 0.0121558699 6868.5440
|
||
|
|
147 -154.0465483041 0.187E-03 0.3563562033 0.0121547546 6889.4246
|
||
|
|
148 -154.0465596357 0.186E-03 0.3563938942 0.0121576022 6905.6603
|
||
|
|
149 -154.0465527137 0.185E-03 0.3564029566 0.0121549480 6932.3810
|
||
|
|
150 -154.0465569586 0.184E-03 0.3564073709 0.0121560644 6938.9656
|
||
|
|
151 -154.0465565556 0.182E-03 0.3563939852 0.0121563099 6976.0717
|
||
|
|
152 -154.0465313905 0.178E-03 0.3561957821 0.0121534168 6979.2355
|
||
|
|
153 -154.0465260766 0.176E-03 0.3562151857 0.0121508429 6991.3447
|
||
|
|
154 -154.0465335629 0.175E-03 0.3562734413 0.0121518934 7045.7922
|
||
|
|
156 -154.0465519596 0.174E-03 0.3564113727 0.0121544016 7065.6744
|
||
|
|
157 -154.0465565625 0.173E-03 0.3564168459 0.0121561604 7100.1050
|
||
|
|
159 -154.0465309894 0.171E-03 0.3562672199 0.0121518684 7130.5667
|
||
|
|
160 -154.0465165941 0.171E-03 0.3561807487 0.0121494321 7140.9066
|
||
|
|
161 -154.0465263046 0.170E-03 0.3562324605 0.0121512636 7151.4022
|
||
|
|
162 -154.0465064816 0.170E-03 0.3561491587 0.0121465909 7164.9000
|
||
|
|
163 -154.0465091017 0.169E-03 0.3561737496 0.0121464823 7208.2987
|
||
|
|
165 -154.0465065573 0.167E-03 0.3561547621 0.0121458661 7212.5288
|
||
|
|
166 -154.0464985641 0.167E-03 0.3561092773 0.0121444904 7226.0523
|
||
|
|
167 -154.0465139761 0.167E-03 0.3561865872 0.0121479008 7228.7045
|
||
|
|
168 -154.0465111064 0.166E-03 0.3561514111 0.0121478534 7257.9981
|
||
|
|
169 -154.0464889593 0.166E-03 0.3560196388 0.0121443023 7273.0345
|
||
|
|
170 -154.0464965569 0.165E-03 0.3560545865 0.0121459698 7323.6342
|
||
|
|
171 -154.0464864482 0.165E-03 0.3560247664 0.0121433482 7350.8365
|
||
|
|
173 -154.0465009403 0.164E-03 0.3561435163 0.0121450891 7382.8269
|
||
|
|
175 -154.0464656458 0.164E-03 0.3559480686 0.0121386710 7414.5084
|
||
|
|
176 -154.0464918890 0.165E-03 0.3560603741 0.0121443234 7465.5668
|
||
|
|
179 -154.0465023171 0.163E-03 0.3561197830 0.0121463490 7516.4842
|
||
|
|
184 -154.0464815491 0.165E-03 0.3560049487 0.0121418245 7551.7556
|
||
|
|
187 -154.0464777127 0.163E-03 0.3559574291 0.0121418739 7578.6297
|
||
|
|
188 -154.0464668212 0.162E-03 0.3558771423 0.0121404371 7610.2283
|
||
|
|
190 -154.0464718056 0.160E-03 0.3558916730 0.0121416189 7631.7325
|
||
|
|
191 -154.0464536726 0.161E-03 0.3557952090 0.0121379365 7636.9869
|
||
|
|
192 -154.0464715119 0.161E-03 0.3558865825 0.0121411766 7643.7456
|
||
|
|
193 -154.0464904076 0.162E-03 0.3560391337 0.0121430309 7704.4706
|
||
|
|
195 -154.0464713470 0.161E-03 0.3559101025 0.0121397262 7717.9225
|
||
|
|
197 -154.0464343292 0.161E-03 0.3556875662 0.0121329435 7722.8148
|
||
|
|
198 -154.0464387625 0.160E-03 0.3557096732 0.0121337205 7757.8803
|
||
|
|
201 -154.0464259263 0.163E-03 0.3556022223 0.0121320848 7813.7522
|
||
|
|
204 -154.0464129676 0.161E-03 0.3555324466 0.0121294941 7819.4641
|
||
|
|
205 -154.0464176304 0.159E-03 0.3555114154 0.0121318292 7831.4555
|
||
|
|
206 -154.0464254267 0.158E-03 0.3555664306 0.0121329787 7834.5397
|
||
|
|
207 -154.0464142111 0.158E-03 0.3555098128 0.0121306398 7858.1010
|
||
|
|
208 -154.0464064544 0.157E-03 0.3554768851 0.0121288752 7881.4015
|
||
|
|
211 -154.0463948187 0.155E-03 0.3554089391 0.0121265271 7915.1758
|
||
|
|
213 -154.0463582544 0.157E-03 0.3551774329 0.0121204821 7938.4395
|
||
|
|
215 -154.0463360078 0.157E-03 0.3550511567 0.0121162289 7981.1706
|
||
|
|
218 -154.0463315887 0.152E-03 0.3549620769 0.0121174583 8000.3212
|
||
|
|
220 -154.0463751627 0.154E-03 0.3552167144 0.0121251619 8046.2233
|
||
|
|
221 -154.0463749821 0.153E-03 0.3551979297 0.0121255296 8074.6325
|
||
|
|
222 -154.0463776476 0.152E-03 0.3552477759 0.0121252426 8085.3966
|
||
|
|
224 -154.0463783878 0.151E-03 0.3552655421 0.0121247697 8087.8625
|
||
|
|
226 -154.0463560625 0.151E-03 0.3551304793 0.0121207016 8091.3251
|
||
|
|
227 -154.0463379329 0.151E-03 0.3550255122 0.0121175743 8130.5923
|
||
|
|
228 -154.0463388114 0.151E-03 0.3550405330 0.0121173835 8150.5952
|
||
|
|
229 -154.0463319518 0.150E-03 0.3550038543 0.0121159200 8179.3046
|
||
|
|
230 -154.0463042778 0.152E-03 0.3548498923 0.0121107068 8184.8357
|
||
|
|
231 -154.0463020941 0.151E-03 0.3548292142 0.0121103955 8205.4785
|
||
|
|
232 -154.0463013402 0.151E-03 0.3548225946 0.0121104192 8230.5550
|
||
|
|
234 -154.0463065075 0.150E-03 0.3548773074 0.0121104609 8260.3145
|
||
|
|
235 -154.0463010195 0.150E-03 0.3548257439 0.0121100122 8265.2931
|
||
|
|
239 -154.0463107838 0.148E-03 0.3549387092 0.0121100745 8318.4580
|
||
|
|
241 -154.0463280338 0.148E-03 0.3550816645 0.0121120429 8343.0555
|
||
|
|
244 -154.0463247909 0.146E-03 0.3551164303 0.0121099017 8353.1208
|
||
|
|
247 -154.0463022733 0.146E-03 0.3549532645 0.0121066549 8365.7785
|
||
|
|
248 -154.0462979279 0.145E-03 0.3549320576 0.0121057031 8416.9534
|
||
|
|
250 -154.0462992270 0.144E-03 0.3549530292 0.0121051801 8423.1784
|
||
|
|
251 -154.0462895823 0.144E-03 0.3549087534 0.0121030689 8462.3701
|
||
|
|
253 -154.0462992804 0.143E-03 0.3549596005 0.0121047129 8465.4777
|
||
|
|
255 -154.0462953260 0.142E-03 0.3549443578 0.0121038941 8484.6222
|
||
|
|
256 -154.0463126831 0.143E-03 0.3550466486 0.0121070818 8491.6482
|
||
|
|
257 -154.0463247688 0.143E-03 0.3551272311 0.0121090182 8526.6975
|
||
|
|
259 -154.0463282494 0.142E-03 0.3551202621 0.0121105750 8533.0475
|
||
|
|
260 -154.0463357779 0.141E-03 0.3551853943 0.0121114389 8564.4288
|
||
|
|
262 -154.0463227226 0.141E-03 0.3551303724 0.0121086378 8565.5965
|
||
|
|
263 -154.0463338114 0.141E-03 0.3552362483 0.0121096093 8599.3511
|
||
|
|
264 -154.0463365109 0.140E-03 0.3552530035 0.0121099995 8610.0364
|
||
|
|
265 -154.0463459818 0.139E-03 0.3552927506 0.0121122891 8621.0794
|
||
|
|
266 -154.0463488093 0.139E-03 0.3553253952 0.0121126169 8665.2802
|
||
|
|
268 -154.0463452561 0.138E-03 0.3552598622 0.0121130237 8682.5908
|
||
|
|
269 -154.0463524625 0.138E-03 0.3553159060 0.0121138356 8692.1510
|
||
|
|
270 -154.0463579100 0.137E-03 0.3553327351 0.0121150806 8695.6359
|
||
|
|
271 -154.0463616195 0.137E-03 0.3553599477 0.0121156506 8705.2225
|
||
|
|
272 -154.0463690309 0.136E-03 0.3553756326 0.0121177768 8742.7705
|
||
|
|
275 -154.0463590517 0.136E-03 0.3553515728 0.0121148933 8758.8458
|
||
|
|
276 -154.0463458398 0.136E-03 0.3552856097 0.0121121742 8784.3620
|
||
|
|
279 -154.0463460127 0.134E-03 0.3552761513 0.0121124755 8789.6486
|
||
|
|
280 -154.0463438974 0.134E-03 0.3552477662 0.0121124343 8821.6085
|
||
|
|
282 -154.0463387714 0.134E-03 0.3552098550 0.0121118264 8829.6460
|
||
|
|
284 -154.0463354539 0.133E-03 0.3551785240 0.0121115506 8866.1066
|
||
|
|
287 -154.0463564242 0.133E-03 0.3552514945 0.0121166493 8903.8137
|
||
|
|
290 -154.0463530552 0.131E-03 0.3552432762 0.0121158333 8932.0075
|
||
|
|
292 -154.0463530536 0.131E-03 0.3552037741 0.0121167690 8946.5292
|
||
|
|
293 -154.0463456496 0.130E-03 0.3551368768 0.0121160915 8966.7804
|
||
|
|
294 -154.0463394478 0.130E-03 0.3551026896 0.0121148465 9002.2569
|
||
|
|
298 -154.0463165773 0.129E-03 0.3549468064 0.0121111911 9008.5859
|
||
|
|
299 -154.0462929176 0.128E-03 0.3548683198 0.0121048304 9042.1851
|
||
|
|
301 -154.0462778476 0.128E-03 0.3547908954 0.0121018345 9055.4125
|
||
|
|
302 -154.0462796198 0.128E-03 0.3548118993 0.0121018362 9061.0249
|
||
|
|
303 -154.0462765965 0.127E-03 0.3548064642 0.0121009846 9063.9518
|
||
|
|
304 -154.0462779763 0.127E-03 0.3548132087 0.0121013005 9081.8813
|
||
|
|
306 -154.0462799788 0.126E-03 0.3548284430 0.0121013809 9085.0174
|
||
|
|
307 -154.0462913356 0.126E-03 0.3548917501 0.0121035928 9123.6586
|
||
|
|
308 -154.0462950030 0.126E-03 0.3549226706 0.0121040210 9144.1418
|
||
|
|
310 -154.0462845196 0.126E-03 0.3548350708 0.0121029607 9158.7351
|
||
|
|
311 -154.0462816199 0.125E-03 0.3547846334 0.0121033385 9200.7313
|
||
|
|
312 -154.0462733572 0.125E-03 0.3547533332 0.0121015558 9202.9617
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6335135 1.578498
|
||
|
|
# Total weight 0.6335135 2.230907
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.073154 GB ] [ VIRT MEM : 19.836067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44744.239375 s ] [ CPU TIME: 3084033.218394 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14632216
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.073154 GB ] [ VIRT MEM : 19.836067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44744.270102 s ] [ CPU TIME: 3084033.248999 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14632216
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6618711 1.510868
|
||
|
|
# Total weight 0.6618711 2.135325
|
||
|
|
|
||
|
|
Summary at N_det = 14876871
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13981483 -153.98339272
|
||
|
|
# Excit. (au) 0.00000000 0.15642210
|
||
|
|
# Excit. (eV) 0.00000000 4.25646386
|
||
|
|
# PT2 -0.05943543 0.00011346 -0.06291853 0.00012723
|
||
|
|
# rPT2 -0.05877225 0.00011220 -0.06216590 0.00012571
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19925026 0.00011346 -154.04631125 0.00012723
|
||
|
|
# E+rPT2 -154.19858708 0.00011220 -154.04555863 0.00012571
|
||
|
|
# Excit. (au) 0.00000000 0.00016046 0.15293901 0.00017047
|
||
|
|
# Excit. (eV) 0.00000000 0.00436630 4.16168398 0.00463877
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 14876871
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 549274
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.764043309175741E-011
|
||
|
|
E = -154.139814826351
|
||
|
|
Variance = 0.337384613305836
|
||
|
|
PT norm = 0.106225714165117
|
||
|
|
PT2 = -5.943543351438366E-002
|
||
|
|
rPT2 = -5.877225314896774E-002
|
||
|
|
E+PT2 = -154.199250259865 +/- 1.134613453769699E-004
|
||
|
|
E+rPT2 = -154.198587079500 +/- 1.121953440703676E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.165236100160754E-010
|
||
|
|
E = -153.983392724440
|
||
|
|
Variance = 0.355031108854323
|
||
|
|
PT norm = 0.110030626407591
|
||
|
|
PT2 = -6.291852838117461E-002
|
||
|
|
rPT2 = -6.216590204609077E-002
|
||
|
|
E+PT2 = -154.046311252821 +/- 1.272284684777122E-004
|
||
|
|
E+rPT2 = -154.045558626486 +/- 1.257065718534205E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.156422101911062 4.25646385856901
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.152939007044271 4.16168398260945
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153028453013917 4.16411793236746
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.939356949494
|
||
|
|
Vee = 148.833750018897
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.127220467631
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.230261149697
|
||
|
|
Vee = 148.266284082062
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.142012706579
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0620 -154.21671125
|
||
|
|
-0.0648 -154.21652496
|
||
|
|
-0.0693 -154.21409200
|
||
|
|
-0.0769 -154.21452190
|
||
|
|
-0.1033 -154.21323147
|
||
|
|
-0.1451 -154.21168274
|
||
|
|
-0.1490 -154.21162965
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0662 -154.07040889 0.14630236 3.98109155
|
||
|
|
-0.0706 -154.06555539 0.15096958 4.10809301
|
||
|
|
-0.0750 -154.06991267 0.14417932 3.92332076
|
||
|
|
-0.0819 -154.07184675 0.14267515 3.88239002
|
||
|
|
-0.0941 -154.07518528 0.13804619 3.75642962
|
||
|
|
-0.1148 -154.07817655 0.13350620 3.63289003
|
||
|
|
-0.1882 -154.06622229 0.14540736 3.95673728
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Wall time: 12:26:20
|
||
|
|
|