1593 lines
111 KiB
Plaintext
1593 lines
111 KiB
Plaintext
Master : irene5778
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Slaves : irene5794,irene5791,irene5784,irene5793,irene5792,irene5785,irene5798,irene5787,irene5797,irene5789,irene5782,irene5795,irene5788,irene5786,irene5783,irene5796,irene5780,irene5790,irene5781
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyrimidine
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:50:54
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : pyrimidine
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Task server running : tcp://10.131.12.197:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.029916 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016411 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044321 s ] [ CPU TIME: 0.266723 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016670 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094499 s ] [ CPU TIME: 6.637424 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016670 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100052 s ] [ CPU TIME: 7.343448 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016670 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102277 s ] [ CPU TIME: 7.625193 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108791 s ] [ CPU TIME: 8.446457 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109691 s ] [ CPU TIME: 8.561227 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110603 s ] [ CPU TIME: 8.677342 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121555 s ] [ CPU TIME: 10.026293 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126554 s ] [ CPU TIME: 10.637587 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017101 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139281 s ] [ CPU TIME: 12.202841 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017101 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140558 s ] [ CPU TIME: 12.365733 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017265 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.240575 s ] [ CPU TIME: 25.056772 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.750175 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304788 s ] [ CPU TIME: 29.111156 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 8.756184 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.307563 s ] [ CPU TIME: 29.169781 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.324524 s ] [ CPU TIME: 31.249956 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020012 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.330310 s ] [ CPU TIME: 31.985870 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.341519 s ] [ CPU TIME: 33.409737 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 1.278060
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C 6.000000 0.000000 0.000000 -1.378035
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C 6.000000 0.000000 1.181508 -0.650197
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C 6.000000 0.000000 -1.181508 -0.650197
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N 7.000000 0.000000 1.197074 0.685918
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N 7.000000 0.000000 -1.197074 0.685918
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H 1.000000 0.000000 0.000000 2.358968
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H 1.000000 0.000000 0.000000 -2.456022
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H 1.000000 0.000000 2.143958 -1.144884
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H 1.000000 0.000000 -2.143958 -1.144884
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0780 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.389907836914 MB
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Number of AO integrals : 9723683
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cpu time : 348.333615000000 s
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wall time : 3.15699601173401 s ( x 110.337046263380 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.158283 GB ] [ VIRT MEM : 8.944275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.260859 s ] [ CPU TIME: 356.008229 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.083942 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.472082 s ] [ CPU TIME: 376.649215 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.084171 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.473054 s ] [ CPU TIME: 376.777473 s ] <<<<< ..
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11.81818 % in 2.90605115890503 s 143.759246826172 MB
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Molecular integrals provided:
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Size of MO map 144.126773834229 MB
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Number of MO integrals: 7814772
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cpu time : 364.355832000000 s
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wall time : 3.66460895538330 s ( x 99.4255693952726 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.926829 s ] [ CPU TIME: 720.682278 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.928883 s ] [ CPU TIME: 720.943637 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.934127 s ] [ CPU TIME: 721.610132 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.934848 s ] [ CPU TIME: 721.703693 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 3.156036 GB ] [ VIRT MEM : 12.302780 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.144793 s ] [ CPU TIME: 2403.369334 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 12.990288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 167.885946 s ] [ CPU TIME: 2876.198165 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 12.990288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 167.886588 s ] [ CPU TIME: 2876.198458 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 12.990288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 167.887128 s ] [ CPU TIME: 2876.198703 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1364514
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* Number of unique beta determinants 1365059
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.966938 GB ] [ VIRT MEM : 24.774723 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.509136 s ] [ CPU TIME: 4329.132175 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.966965 GB ] [ VIRT MEM : 24.774723 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.513160 s ] [ CPU TIME: 4329.646723 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.966965 GB ] [ VIRT MEM : 24.774727 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.522092 s ] [ CPU TIME: 4330.780978 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.976196 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.607476 s ] [ CPU TIME: 4341.556136 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.976341 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.644998 s ] [ CPU TIME: 4346.359817 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.976341 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.645750 s ] [ CPU TIME: 4346.453277 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.978657 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 185.738351 s ] [ CPU TIME: 4358.250238 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 13.124634 GB ] [ VIRT MEM : 27.065735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 642.144986 s ] [ CPU TIME: 49868.804728 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.124634 GB ] [ VIRT MEM : 27.065735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 642.145278 s ] [ CPU TIME: 49868.846431 s ] <<<<< ..
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* Nuclear repulsion energy 209.2515402204424
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 13.124634 GB ] [ VIRT MEM : 27.065735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 642.146498 s ] [ CPU TIME: 49869.001988 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.468479 GB ] [ VIRT MEM : 29.643879 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.435160 s ] [ CPU TIME: 49939.358812 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.468605 GB ] [ VIRT MEM : 29.643879 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.982719 s ] [ CPU TIME: 49965.094498 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.877851 s ] [ CPU TIME: 50195.101097 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.879790 s ] [ CPU TIME: 50195.101445 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.880817 s ] [ CPU TIME: 50195.101717 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.881490 s ] [ CPU TIME: 50195.101978 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.882326 s ] [ CPU TIME: 50195.102454 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.884085 s ] [ CPU TIME: 50195.102770 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.886023 s ] [ CPU TIME: 50195.103086 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.887100 s ] [ CPU TIME: 50195.103356 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.082863 GB ] [ VIRT MEM : 29.635853 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.988884 s ] [ CPU TIME: 50201.730505 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.332787 GB ] [ VIRT MEM : 31.010857 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 647.339413 s ] [ CPU TIME: 50224.239788 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 647.684816 s ] [ CPU TIME: 50268.426097 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 647.685726 s ] [ CPU TIME: 50268.543892 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 647.686491 s ] [ CPU TIME: 50268.641091 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 647.687643 s ] [ CPU TIME: 50268.788017 s ] <<<<< ..
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|
|
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.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 647.687905 s ] [ CPU TIME: 50268.822538 s ] <<<<< ..
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|
Davidson Diagonalization
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|
------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943040
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* Number of threads for diagonalization 128
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* Memory(Gb) 65.91524820029736
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -263.5057430602 0.007091 0.961E-10
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1 -263.5057430605 0.007091 0.315E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 45.223087 GB ] [ VIRT MEM : 89.248348 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1431.737575 s ] [ CPU TIME: 127453.979850 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.035530 GB ] [ VIRT MEM : 32.529579 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1433.021267 s ] [ CPU TIME: 127455.263384 s ] <<<<< ..
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* Energy of state 1 -263.5057430604788
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* S^2 of state 1 0.7090804355356825E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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|
.. >>>>> [ RES MEM : 16.465630 GB ] [ VIRT MEM : 30.810822 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1650.524070 s ] [ CPU TIME: 129558.173871 s ] <<<<< ..
|
|
|
|
* Number of generators 41942992
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.184448 GB ] [ VIRT MEM : 32.701458 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1651.993211 s ] [ CPU TIME: 129559.642459 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.502537 GB ] [ VIRT MEM : 33.045212 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1652.369707 s ] [ CPU TIME: 129607.778943 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.502537 GB ] [ VIRT MEM : 33.045212 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1652.387736 s ] [ CPU TIME: 129610.072285 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.069168 GB ] [ VIRT MEM : 27.725380 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1664.422145 s ] [ CPU TIME: 130100.921281 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942992
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 21.704224 GB ] [ VIRT MEM : 33.537907 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1666.753779 s ] [ CPU TIME: 130127.970978 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5057430604788
|
|
|
|
.. >>>>> [ RES MEM : 25.622196 GB ] [ VIRT MEM : 37.760414 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1684.670882 s ] [ CPU TIME: 132108.036285 s ] <<<<< ..
|
|
|
|
* Number of generators 41942992
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 25.622196 GB ] [ VIRT MEM : 37.760414 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1685.533681 s ] [ CPU TIME: 132108.898917 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942992
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 43599308
|
|
* Number of fragmented tasks 32963
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 62.58763618707657
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 98
|
|
Active MOs:
|
|
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 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 58.496361 GB ] [ VIRT MEM : 82.914383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1794.582274 s ] [ CPU TIME: 133795.016351 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 73.140331 GB ] [ VIRT MEM : 105.459301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1800.613748 s ] [ CPU TIME: 134529.848453 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 73.147633 GB ] [ VIRT MEM : 105.459301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1800.614816 s ] [ CPU TIME: 134529.988164 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 73.154179 GB ] [ VIRT MEM : 105.459301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1800.615758 s ] [ CPU TIME: 134530.109479 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 73.164249 GB ] [ VIRT MEM : 105.494461 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1800.617373 s ] [ CPU TIME: 134530.312374 s ] <<<<< ..
|
|
|
|
3 -263.587998 0.699E-03 0.550419 0.446E-02 0.012762 0.980E-04 1498.5832
|
|
4 -263.589438 0.165E-02 0.561494 0.126E-01 0.012980 0.249E-03 1873.2374
|
|
5 -263.590311 0.156E-02 0.569236 0.126E-01 0.013065 0.209E-03 2232.6886
|
|
6 -263.590823 0.137E-02 0.574206 0.114E-01 0.013095 0.171E-03 2580.2042
|
|
7 -263.591087 0.118E-02 0.574231 0.956E-02 0.013178 0.167E-03 2913.3604
|
|
8 -263.591049 0.102E-02 0.572308 0.845E-02 0.013226 0.153E-03 3281.4095
|
|
9 -263.591521 0.102E-02 0.575307 0.804E-02 0.013300 0.155E-03 3615.5739
|
|
10 -263.592277 0.120E-02 0.580458 0.892E-02 0.013405 0.176E-03 3731.4527
|
|
11 -263.591688 0.124E-02 0.576275 0.912E-02 0.013324 0.179E-03 3834.8968
|
|
12 -263.592081 0.120E-02 0.578758 0.868E-02 0.013386 0.175E-03 4135.3043
|
|
13 -263.592230 0.111E-02 0.579052 0.796E-02 0.013420 0.165E-03 4321.9120
|
|
14 -263.592784 0.117E-02 0.583282 0.853E-02 0.013492 0.169E-03 4612.6694
|
|
15 -263.592886 0.109E-02 0.583766 0.795E-02 0.013511 0.158E-03 4914.1633
|
|
16 -263.592760 0.103E-02 0.583011 0.746E-02 0.013487 0.150E-03 4921.9203
|
|
17 -263.593111 0.103E-02 0.586319 0.777E-02 0.013517 0.144E-03 5018.6651
|
|
18 -263.592934 0.986E-03 0.585307 0.736E-02 0.013485 0.140E-03 5259.0784
|
|
19 -263.592635 0.980E-03 0.582967 0.735E-02 0.013448 0.138E-03 5548.4003
|
|
20 -263.592475 0.943E-03 0.581607 0.710E-02 0.013429 0.132E-03 5855.3838
|
|
21 -263.592153 0.954E-03 0.579373 0.712E-02 0.013383 0.133E-03 5899.9045
|
|
22 -263.592963 0.122E-02 0.583880 0.818E-02 0.013531 0.196E-03 6099.3678
|
|
23 -263.592641 0.122E-02 0.581664 0.812E-02 0.013483 0.194E-03 6206.1165
|
|
24 -263.592358 0.120E-02 0.579807 0.800E-02 0.013440 0.190E-03 6437.9428
|
|
25 -263.592538 0.116E-02 0.581092 0.778E-02 0.013468 0.185E-03 6569.7522
|
|
26 -263.592422 0.112E-02 0.580253 0.752E-02 0.013456 0.178E-03 6612.3675
|
|
27 -263.592282 0.109E-02 0.579319 0.729E-02 0.013433 0.172E-03 6909.7227
|
|
28 -263.592184 0.105E-02 0.578897 0.704E-02 0.013414 0.167E-03 7196.1283
|
|
29 -263.592240 0.102E-02 0.578928 0.676E-02 0.013432 0.162E-03 7478.3098
|
|
30 -263.592421 0.998E-03 0.580004 0.662E-02 0.013461 0.159E-03 7772.0543
|
|
31 -263.592453 0.966E-03 0.580146 0.640E-02 0.013465 0.154E-03 7780.9247
|
|
32 -263.592340 0.942E-03 0.579021 0.630E-02 0.013456 0.149E-03 8048.6924
|
|
33 -263.592347 0.913E-03 0.579250 0.611E-02 0.013453 0.145E-03 8143.6519
|
|
34 -263.592515 0.903E-03 0.580580 0.609E-02 0.013475 0.142E-03 8402.7893
|
|
35 -263.592686 0.893E-03 0.581980 0.608E-02 0.013495 0.140E-03 8533.4326
|
|
36 -263.592971 0.914E-03 0.584065 0.627E-02 0.013537 0.142E-03 8633.2839
|
|
37 -263.592810 0.904E-03 0.583064 0.618E-02 0.013511 0.141E-03 8700.5050
|
|
38 -263.592741 0.882E-03 0.582259 0.607E-02 0.013506 0.137E-03 8768.7839
|
|
39 -263.592769 0.860E-03 0.582425 0.592E-02 0.013512 0.134E-03 8924.0328
|
|
40 -263.592772 0.838E-03 0.582255 0.577E-02 0.013515 0.130E-03 8981.4061
|
|
41 -263.592753 0.818E-03 0.582117 0.563E-02 0.013513 0.127E-03 9204.1590
|
|
42 -263.592684 0.801E-03 0.581775 0.550E-02 0.013499 0.125E-03 9460.7339
|
|
43 -263.592588 0.789E-03 0.581079 0.542E-02 0.013485 0.123E-03 9699.4455
|
|
44 -263.592613 0.771E-03 0.581041 0.529E-02 0.013492 0.120E-03 9740.8249
|
|
45 -263.592867 0.796E-03 0.582824 0.548E-02 0.013530 0.124E-03 9852.4462
|
|
46 -263.593005 0.790E-03 0.583595 0.541E-02 0.013554 0.123E-03 9872.3979
|
|
47 -263.592997 0.774E-03 0.583557 0.530E-02 0.013552 0.121E-03 10105.1885
|
|
48 -263.592919 0.762E-03 0.583152 0.521E-02 0.013537 0.119E-03 10210.2977
|
|
49 -263.593012 0.752E-03 0.583831 0.514E-02 0.013550 0.117E-03 10311.2328
|
|
50 -263.592952 0.739E-03 0.583613 0.504E-02 0.013536 0.116E-03 10470.6119
|
|
51 -263.592864 0.728E-03 0.583149 0.495E-02 0.013520 0.115E-03 10579.8830
|
|
52 -263.592927 0.717E-03 0.583550 0.487E-02 0.013531 0.113E-03 10697.2592
|
|
53 -263.592725 0.732E-03 0.582245 0.495E-02 0.013497 0.116E-03 10703.6020
|
|
54 -263.592647 0.723E-03 0.581614 0.490E-02 0.013489 0.114E-03 10827.2341
|
|
55 -263.592782 0.722E-03 0.582683 0.493E-02 0.013505 0.113E-03 10922.0782
|
|
56 -263.592712 0.713E-03 0.582195 0.487E-02 0.013495 0.111E-03 10980.1441
|
|
58 -263.592505 0.704E-03 0.580608 0.484E-02 0.013468 0.109E-03 11147.3198
|
|
59 -263.592614 0.701E-03 0.581080 0.478E-02 0.013491 0.110E-03 11162.0844
|
|
60 -263.592476 0.703E-03 0.580074 0.480E-02 0.013470 0.110E-03 11268.4610
|
|
61 -263.592372 0.699E-03 0.579433 0.477E-02 0.013453 0.110E-03 11310.7086
|
|
62 -263.592429 0.693E-03 0.579751 0.471E-02 0.013462 0.109E-03 11386.1142
|
|
63 -263.592403 0.682E-03 0.579560 0.464E-02 0.013459 0.107E-03 11513.4388
|
|
64 -263.592353 0.673E-03 0.579335 0.457E-02 0.013448 0.106E-03 11566.2428
|
|
65 -263.592514 0.682E-03 0.580407 0.463E-02 0.013473 0.107E-03 11597.7887
|
|
66 -263.592545 0.672E-03 0.580529 0.456E-02 0.013479 0.106E-03 11607.4525
|
|
67 -263.592523 0.662E-03 0.580294 0.450E-02 0.013476 0.104E-03 11670.8103
|
|
68 -263.592496 0.653E-03 0.580028 0.444E-02 0.013475 0.103E-03 11707.7060
|
|
69 -263.592406 0.644E-03 0.579393 0.438E-02 0.013462 0.101E-03 11809.9456
|
|
70 -263.592412 0.634E-03 0.579346 0.432E-02 0.013465 0.997E-04 11820.7694
|
|
71 -263.592391 0.626E-03 0.579297 0.426E-02 0.013459 0.985E-04 12021.6823
|
|
72 -263.592331 0.620E-03 0.578870 0.422E-02 0.013450 0.975E-04 12026.5205
|
|
73 -263.592276 0.614E-03 0.578478 0.418E-02 0.013442 0.965E-04 12061.5766
|
|
74 -263.592322 0.607E-03 0.578714 0.413E-02 0.013451 0.955E-04 12241.4465
|
|
75 -263.592287 0.600E-03 0.578467 0.408E-02 0.013445 0.944E-04 12288.5909
|
|
76 -263.592329 0.593E-03 0.578731 0.403E-02 0.013451 0.934E-04 12311.4701
|
|
77 -263.592520 0.616E-03 0.579812 0.413E-02 0.013484 0.980E-04 12463.3283
|
|
78 -263.592596 0.613E-03 0.580386 0.411E-02 0.013494 0.972E-04 12550.1519
|
|
79 -263.592718 0.618E-03 0.581047 0.411E-02 0.013517 0.988E-04 12563.4663
|
|
80 -263.592724 0.610E-03 0.581035 0.406E-02 0.013519 0.976E-04 12771.6006
|
|
81 -263.592688 0.603E-03 0.580865 0.401E-02 0.013512 0.966E-04 12785.0548
|
|
82 -263.592676 0.596E-03 0.580879 0.396E-02 0.013508 0.955E-04 12871.0007
|
|
83 -263.592589 0.595E-03 0.580162 0.398E-02 0.013497 0.950E-04 12907.6901
|
|
84 -263.592762 0.613E-03 0.581266 0.409E-02 0.013525 0.980E-04 12996.4144
|
|
85 -263.592677 0.612E-03 0.580622 0.409E-02 0.013514 0.975E-04 13028.6917
|
|
86 -263.592649 0.605E-03 0.580379 0.405E-02 0.013510 0.964E-04 13133.4868
|
|
87 -263.592722 0.603E-03 0.580969 0.405E-02 0.013519 0.957E-04 13223.3634
|
|
88 -263.592627 0.604E-03 0.580364 0.405E-02 0.013504 0.960E-04 13265.8373
|
|
89 -263.592608 0.597E-03 0.580151 0.401E-02 0.013503 0.949E-04 13301.9447
|
|
90 -263.592605 0.591E-03 0.580108 0.396E-02 0.013503 0.938E-04 13330.5183
|
|
91 -263.592471 0.600E-03 0.579236 0.401E-02 0.013481 0.952E-04 13515.8636
|
|
92 -263.592434 0.594E-03 0.578999 0.398E-02 0.013475 0.943E-04 13543.1579
|
|
93 -263.592328 0.597E-03 0.578291 0.400E-02 0.013459 0.948E-04 13614.7871
|
|
94 -263.592385 0.593E-03 0.578649 0.397E-02 0.013468 0.942E-04 13631.5304
|
|
95 -263.592358 0.588E-03 0.578472 0.393E-02 0.013464 0.934E-04 13649.8803
|
|
96 -263.592329 0.582E-03 0.578387 0.389E-02 0.013457 0.926E-04 13735.2007
|
|
97 -263.592332 0.576E-03 0.578344 0.385E-02 0.013459 0.917E-04 13835.2048
|
|
98 -263.592439 0.580E-03 0.578913 0.386E-02 0.013479 0.928E-04 13884.1761
|
|
99 -263.592428 0.575E-03 0.578861 0.382E-02 0.013476 0.919E-04 13909.5503
|
|
100 -263.592507 0.571E-03 0.579347 0.379E-02 0.013489 0.917E-04 13955.5172
|
|
101 -263.592573 0.570E-03 0.579729 0.377E-02 0.013500 0.914E-04 13981.8000
|
|
103 -263.592761 0.574E-03 0.580959 0.380E-02 0.013530 0.922E-04 14114.4099
|
|
104 -263.592756 0.569E-03 0.580862 0.376E-02 0.013531 0.913E-04 14235.4530
|
|
105 -263.592718 0.564E-03 0.580612 0.373E-02 0.013525 0.906E-04 14347.0216
|
|
106 -263.592750 0.560E-03 0.580913 0.371E-02 0.013528 0.898E-04 14358.7339
|
|
107 -263.592662 0.562E-03 0.580305 0.372E-02 0.013515 0.899E-04 14387.2430
|
|
108 -263.592708 0.558E-03 0.580637 0.370E-02 0.013521 0.893E-04 14425.2162
|
|
109 -263.592766 0.556E-03 0.580982 0.369E-02 0.013531 0.890E-04 14478.8477
|
|
110 -263.592753 0.551E-03 0.580805 0.366E-02 0.013531 0.882E-04 14534.0052
|
|
111 -263.592691 0.550E-03 0.580383 0.365E-02 0.013521 0.879E-04 14574.1130
|
|
112 -263.592695 0.545E-03 0.580449 0.362E-02 0.013520 0.872E-04 14602.4998
|
|
113 -263.592702 0.540E-03 0.580453 0.358E-02 0.013522 0.863E-04 14723.5855
|
|
114 -263.592754 0.538E-03 0.580774 0.357E-02 0.013531 0.860E-04 14798.3573
|
|
115 -263.592749 0.533E-03 0.580714 0.354E-02 0.013531 0.852E-04 14843.3649
|
|
116 -263.592807 0.531E-03 0.581078 0.352E-02 0.013540 0.850E-04 14846.3943
|
|
117 -263.592782 0.527E-03 0.580942 0.350E-02 0.013535 0.844E-04 14901.4641
|
|
118 -263.592794 0.523E-03 0.581026 0.347E-02 0.013537 0.837E-04 14944.1491
|
|
119 -263.592834 0.520E-03 0.581234 0.345E-02 0.013545 0.833E-04 14953.9506
|
|
120 -263.592765 0.520E-03 0.580870 0.344E-02 0.013532 0.836E-04 15095.5808
|
|
121 -263.592773 0.516E-03 0.580928 0.341E-02 0.013533 0.829E-04 15151.2990
|
|
122 -263.592890 0.525E-03 0.581681 0.346E-02 0.013552 0.842E-04 15189.6614
|
|
123 -263.592913 0.521E-03 0.582013 0.345E-02 0.013551 0.835E-04 15287.4867
|
|
124 -263.592941 0.518E-03 0.582219 0.343E-02 0.013556 0.830E-04 15412.7435
|
|
125 -263.592910 0.513E-03 0.582036 0.339E-02 0.013550 0.824E-04 15505.8548
|
|
126 -263.592874 0.510E-03 0.581759 0.337E-02 0.013545 0.819E-04 15587.4765
|
|
127 -263.592851 0.506E-03 0.581688 0.335E-02 0.013540 0.814E-04 15658.3950
|
|
128 -263.592829 0.503E-03 0.581459 0.333E-02 0.013539 0.808E-04 15696.8374
|
|
129 -263.592730 0.509E-03 0.580806 0.337E-02 0.013523 0.816E-04 15717.3280
|
|
130 -263.592709 0.505E-03 0.580683 0.334E-02 0.013520 0.811E-04 15752.2048
|
|
131 -263.592670 0.503E-03 0.580352 0.333E-02 0.013515 0.806E-04 15818.3965
|
|
133 -263.592575 0.502E-03 0.579727 0.332E-02 0.013500 0.804E-04 15866.4746
|
|
134 -263.592515 0.500E-03 0.579277 0.332E-02 0.013492 0.800E-04 15916.1283
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|
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876 -263.592227 0.197E-03 0.577497 0.130E-02 0.013445 0.316E-04 30281.5755
|
|
877 -263.592251 0.199E-03 0.577641 0.130E-02 0.013448 0.318E-04 30289.0193
|
|
879 -263.592249 0.198E-03 0.577638 0.130E-02 0.013448 0.318E-04 30324.0622
|
|
880 -263.592247 0.198E-03 0.577628 0.130E-02 0.013448 0.318E-04 30330.5599
|
|
881 -263.592245 0.198E-03 0.577621 0.130E-02 0.013447 0.317E-04 30341.3273
|
|
882 -263.592248 0.198E-03 0.577636 0.130E-02 0.013448 0.317E-04 30344.3325
|
|
883 -263.592262 0.198E-03 0.577706 0.130E-02 0.013451 0.318E-04 30357.3515
|
|
884 -263.592263 0.198E-03 0.577699 0.130E-02 0.013451 0.318E-04 30372.3836
|
|
887 -263.592278 0.197E-03 0.577831 0.129E-02 0.013453 0.316E-04 30420.2772
|
|
888 -263.592265 0.197E-03 0.577744 0.129E-02 0.013451 0.317E-04 30435.7135
|
|
889 -263.592250 0.198E-03 0.577641 0.129E-02 0.013448 0.317E-04 30458.9880
|
|
892 -263.592252 0.197E-03 0.577672 0.129E-02 0.013448 0.317E-04 30499.4750
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|
893 -263.592252 0.197E-03 0.577667 0.129E-02 0.013448 0.316E-04 30514.1568
|
|
894 -263.592249 0.197E-03 0.577648 0.129E-02 0.013448 0.316E-04 30524.6108
|
|
896 -263.592261 0.197E-03 0.577721 0.129E-02 0.013450 0.316E-04 30539.9190
|
|
899 -263.592243 0.196E-03 0.577603 0.129E-02 0.013447 0.315E-04 30587.3859
|
|
901 -263.592234 0.196E-03 0.577538 0.128E-02 0.013446 0.315E-04 30619.3444
|
|
902 -263.592227 0.196E-03 0.577491 0.128E-02 0.013445 0.315E-04 30629.6586
|
|
904 -263.592230 0.195E-03 0.577501 0.128E-02 0.013445 0.314E-04 30663.8345
|
|
905 -263.592226 0.195E-03 0.577483 0.128E-02 0.013445 0.314E-04 30669.1462
|
|
906 -263.592227 0.195E-03 0.577481 0.128E-02 0.013445 0.313E-04 30694.1762
|
|
909 -263.592211 0.195E-03 0.577382 0.128E-02 0.013442 0.313E-04 30712.2138
|
|
915 -263.592205 0.194E-03 0.577364 0.127E-02 0.013441 0.311E-04 30757.0418
|
|
917 -263.592214 0.193E-03 0.577423 0.127E-02 0.013443 0.311E-04 30782.5066
|
|
918 -263.592239 0.195E-03 0.577578 0.128E-02 0.013446 0.313E-04 30799.5349
|
|
920 -263.592245 0.194E-03 0.577624 0.127E-02 0.013447 0.312E-04 30821.3250
|
|
921 -263.592251 0.194E-03 0.577649 0.127E-02 0.013449 0.312E-04 30840.6678
|
|
923 -263.592251 0.194E-03 0.577662 0.127E-02 0.013448 0.312E-04 30863.1884
|
|
926 -263.592274 0.194E-03 0.577826 0.127E-02 0.013451 0.311E-04 30883.2667
|
|
930 -263.592262 0.193E-03 0.577749 0.127E-02 0.013450 0.310E-04 30927.2476
|
|
931 -263.592253 0.193E-03 0.577689 0.127E-02 0.013448 0.310E-04 30948.3648
|
|
933 -263.592254 0.193E-03 0.577711 0.126E-02 0.013448 0.309E-04 30969.1801
|
|
936 -263.592249 0.192E-03 0.577672 0.126E-02 0.013447 0.309E-04 31006.5521
|
|
937 -263.592249 0.192E-03 0.577673 0.126E-02 0.013447 0.309E-04 31029.5253
|
|
938 -263.592242 0.192E-03 0.577643 0.126E-02 0.013446 0.309E-04 31032.7919
|
|
939 -263.592241 0.192E-03 0.577639 0.126E-02 0.013446 0.308E-04 31046.8520
|
|
940 -263.592250 0.192E-03 0.577692 0.126E-02 0.013447 0.308E-04 31054.2191
|
|
945 -263.592245 0.191E-03 0.577649 0.125E-02 0.013446 0.307E-04 31096.3250
|
|
946 -263.592240 0.191E-03 0.577613 0.125E-02 0.013446 0.306E-04 31130.3504
|
|
947 -263.592240 0.191E-03 0.577612 0.125E-02 0.013446 0.306E-04 31138.4821
|
|
948 -263.592238 0.190E-03 0.577605 0.125E-02 0.013445 0.306E-04 31162.5378
|
|
949 -263.592241 0.190E-03 0.577630 0.125E-02 0.013445 0.306E-04 31176.2701
|
|
950 -263.592234 0.190E-03 0.577582 0.125E-02 0.013444 0.305E-04 31188.9974
|
|
951 -263.592232 0.190E-03 0.577567 0.124E-02 0.013444 0.305E-04 31205.7105
|
|
952 -263.592229 0.190E-03 0.577560 0.124E-02 0.013443 0.305E-04 31222.9105
|
|
956 -263.592248 0.190E-03 0.577692 0.125E-02 0.013446 0.306E-04 31268.5638
|
|
958 -263.592248 0.190E-03 0.577696 0.124E-02 0.013446 0.305E-04 31297.9427
|
|
959 -263.592248 0.190E-03 0.577703 0.124E-02 0.013446 0.305E-04 31307.7730
|
|
961 -263.592259 0.190E-03 0.577774 0.124E-02 0.013448 0.305E-04 31331.3367
|
|
962 -263.592271 0.190E-03 0.577868 0.124E-02 0.013450 0.305E-04 31352.7056
|
|
964 -263.592269 0.190E-03 0.577867 0.124E-02 0.013449 0.304E-04 31359.0349
|
|
965 -263.592269 0.189E-03 0.577877 0.124E-02 0.013449 0.304E-04 31376.0246
|
|
966 -263.592266 0.189E-03 0.577857 0.124E-02 0.013448 0.304E-04 31392.7141
|
|
970 -263.592273 0.189E-03 0.577890 0.124E-02 0.013449 0.303E-04 31438.2412
|
|
971 -263.592266 0.189E-03 0.577843 0.124E-02 0.013449 0.303E-04 31457.0063
|
|
974 -263.592276 0.189E-03 0.577917 0.123E-02 0.013450 0.303E-04 31477.8830
|
|
975 -263.592286 0.189E-03 0.577970 0.123E-02 0.013452 0.303E-04 31506.2774
|
|
979 -263.592286 0.188E-03 0.577980 0.123E-02 0.013451 0.302E-04 31536.8306
|
|
981 -263.592285 0.188E-03 0.577970 0.123E-02 0.013451 0.301E-04 31544.5510
|
|
982 -263.592288 0.188E-03 0.578007 0.123E-02 0.013452 0.301E-04 31557.6575
|
|
983 -263.592292 0.187E-03 0.578032 0.123E-02 0.013452 0.301E-04 31562.0409
|
|
985 -263.592287 0.187E-03 0.578008 0.123E-02 0.013451 0.300E-04 31609.2789
|
|
987 -263.592289 0.187E-03 0.578023 0.122E-02 0.013451 0.300E-04 31638.5375
|
|
988 -263.592287 0.187E-03 0.578010 0.122E-02 0.013451 0.299E-04 31645.3695
|
|
991 -263.592282 0.186E-03 0.577995 0.122E-02 0.013450 0.299E-04 31677.0440
|
|
994 -263.592301 0.186E-03 0.578106 0.122E-02 0.013453 0.299E-04 31685.2235
|
|
995 -263.592321 0.187E-03 0.578228 0.122E-02 0.013457 0.301E-04 31688.0625
|
|
996 -263.592315 0.187E-03 0.578182 0.122E-02 0.013456 0.301E-04 31716.9441
|
|
998 -263.592311 0.187E-03 0.578143 0.122E-02 0.013455 0.300E-04 31732.8416
|
|
1003 -263.592312 0.186E-03 0.578163 0.122E-02 0.013455 0.299E-04 31778.4928
|
|
1004 -263.592314 0.186E-03 0.578165 0.122E-02 0.013456 0.299E-04 31794.4742
|
|
1005 -263.592318 0.186E-03 0.578199 0.122E-02 0.013456 0.299E-04 31799.5469
|
|
1006 -263.592322 0.186E-03 0.578235 0.122E-02 0.013457 0.298E-04 31805.7950
|
|
1008 -263.592322 0.186E-03 0.578223 0.122E-02 0.013457 0.298E-04 31812.2041
|
|
1012 -263.592318 0.185E-03 0.578188 0.121E-02 0.013456 0.297E-04 31850.1268
|
|
1013 -263.592308 0.185E-03 0.578126 0.121E-02 0.013455 0.298E-04 31867.9769
|
|
1014 -263.592306 0.185E-03 0.578111 0.121E-02 0.013455 0.297E-04 31872.0350
|
|
1015 -263.592305 0.185E-03 0.578134 0.121E-02 0.013454 0.297E-04 31876.4641
|
|
1016 -263.592313 0.185E-03 0.578183 0.121E-02 0.013455 0.297E-04 31885.7776
|
|
1018 -263.592332 0.185E-03 0.578305 0.121E-02 0.013458 0.297E-04 31896.0304
|
|
1019 -263.592332 0.185E-03 0.578320 0.121E-02 0.013458 0.297E-04 31901.2903
|
|
1023 -263.592327 0.184E-03 0.578265 0.120E-02 0.013457 0.296E-04 31949.2039
|
|
1024 -263.592321 0.184E-03 0.578230 0.120E-02 0.013456 0.296E-04 31960.5391
|
|
1025 -263.592327 0.184E-03 0.578271 0.120E-02 0.013457 0.296E-04 31968.2551
|
|
1026 -263.592327 0.184E-03 0.578272 0.120E-02 0.013457 0.296E-04 31985.0180
|
|
1030 -263.592318 0.183E-03 0.578210 0.120E-02 0.013456 0.295E-04 32024.2961
|
|
1031 -263.592309 0.184E-03 0.578149 0.120E-02 0.013454 0.295E-04 32037.3233
|
|
1032 -263.592302 0.183E-03 0.578104 0.120E-02 0.013453 0.295E-04 32041.5162
|
|
1033 -263.592298 0.183E-03 0.578090 0.120E-02 0.013453 0.295E-04 32047.8620
|
|
1034 -263.592305 0.183E-03 0.578138 0.120E-02 0.013453 0.294E-04 32055.1381
|
|
1035 -263.592298 0.183E-03 0.578099 0.120E-02 0.013452 0.294E-04 32067.0082
|
|
1036 -263.592318 0.184E-03 0.578217 0.120E-02 0.013456 0.296E-04 32071.9894
|
|
1042 -263.592344 0.184E-03 0.578388 0.120E-02 0.013460 0.295E-04 32115.6098
|
|
1043 -263.592340 0.184E-03 0.578358 0.120E-02 0.013459 0.295E-04 32145.6360
|
|
1044 -263.592338 0.183E-03 0.578352 0.120E-02 0.013459 0.295E-04 32154.3085
|
|
1047 -263.592351 0.183E-03 0.578439 0.120E-02 0.013461 0.294E-04 32188.1359
|
|
1048 -263.592349 0.183E-03 0.578428 0.120E-02 0.013461 0.294E-04 32194.5454
|
|
1049 -263.592350 0.183E-03 0.578440 0.119E-02 0.013461 0.294E-04 32214.2899
|
|
1051 -263.592343 0.183E-03 0.578404 0.119E-02 0.013459 0.294E-04 32220.1776
|
|
1052 -263.592354 0.183E-03 0.578472 0.119E-02 0.013461 0.294E-04 32226.8646
|
|
1053 -263.592357 0.183E-03 0.578497 0.119E-02 0.013462 0.294E-04 32242.6668
|
|
1059 -263.592343 0.182E-03 0.578436 0.119E-02 0.013459 0.293E-04 32285.4658
|
|
1060 -263.592335 0.182E-03 0.578388 0.119E-02 0.013457 0.293E-04 32297.9257
|
|
1061 -263.592334 0.182E-03 0.578384 0.119E-02 0.013457 0.293E-04 32317.1149
|
|
1062 -263.592333 0.182E-03 0.578371 0.119E-02 0.013457 0.292E-04 32322.6583
|
|
1066 -263.592330 0.181E-03 0.578373 0.119E-02 0.013456 0.292E-04 32350.5360
|
|
1067 -263.592329 0.181E-03 0.578365 0.118E-02 0.013456 0.291E-04 32380.1923
|
|
1070 -263.592333 0.181E-03 0.578396 0.118E-02 0.013457 0.291E-04 32396.1406
|
|
1072 -263.592336 0.181E-03 0.578414 0.118E-02 0.013457 0.291E-04 32412.1652
|
|
1075 -263.592352 0.181E-03 0.578516 0.118E-02 0.013460 0.291E-04 32455.3152
|
|
1076 -263.592349 0.181E-03 0.578500 0.118E-02 0.013459 0.291E-04 32468.9165
|
|
1077 -263.592348 0.181E-03 0.578499 0.118E-02 0.013459 0.290E-04 32488.0466
|
|
1078 -263.592342 0.180E-03 0.578458 0.118E-02 0.013458 0.290E-04 32502.0545
|
|
1080 -263.592341 0.180E-03 0.578442 0.118E-02 0.013458 0.290E-04 32533.5620
|
|
1082 -263.592347 0.180E-03 0.578485 0.118E-02 0.013459 0.290E-04 32550.0812
|
|
1084 -263.592346 0.180E-03 0.578485 0.117E-02 0.013459 0.289E-04 32554.5445
|
|
1085 -263.592346 0.180E-03 0.578486 0.117E-02 0.013459 0.289E-04 32565.9223
|
|
1088 -263.592348 0.179E-03 0.578479 0.117E-02 0.013459 0.288E-04 32583.2656
|
|
1091 -263.592353 0.179E-03 0.578512 0.117E-02 0.013460 0.288E-04 32627.3467
|
|
1092 -263.592367 0.178E-03 0.578646 0.116E-02 0.013461 0.287E-04 32639.4480
|
|
1094 -263.592383 0.179E-03 0.578775 0.117E-02 0.013463 0.287E-04 32646.8742
|
|
1095 -263.592385 0.178E-03 0.578784 0.117E-02 0.013464 0.287E-04 32651.9263
|
|
1096 -263.592388 0.178E-03 0.578806 0.117E-02 0.013464 0.286E-04 32673.8434
|
|
1097 -263.592388 0.178E-03 0.578818 0.116E-02 0.013464 0.286E-04 32689.1880
|
|
1099 -263.592390 0.178E-03 0.578833 0.116E-02 0.013464 0.286E-04 32701.4124
|
|
1100 -263.592389 0.178E-03 0.578831 0.116E-02 0.013464 0.286E-04 32703.5956
|
|
1102 -263.592395 0.178E-03 0.578856 0.116E-02 0.013465 0.286E-04 32715.4193
|
|
1103 -263.592386 0.178E-03 0.578799 0.116E-02 0.013464 0.286E-04 32744.1094
|
|
1106 -263.592390 0.178E-03 0.578839 0.116E-02 0.013464 0.286E-04 32752.9779
|
|
1110 -263.592402 0.177E-03 0.578927 0.116E-02 0.013466 0.285E-04 32796.6023
|
|
1112 -263.592408 0.177E-03 0.578967 0.116E-02 0.013466 0.284E-04 32816.4525
|
|
1113 -263.592404 0.177E-03 0.578939 0.116E-02 0.013466 0.284E-04 32819.6262
|
|
1115 -263.592390 0.177E-03 0.578858 0.116E-02 0.013464 0.284E-04 32826.2174
|
|
1117 -263.592394 0.176E-03 0.578867 0.115E-02 0.013464 0.284E-04 32848.5094
|
|
1118 -263.592389 0.176E-03 0.578835 0.115E-02 0.013464 0.284E-04 32859.9535
|
|
1119 -263.592395 0.176E-03 0.578867 0.115E-02 0.013465 0.284E-04 32886.2003
|
|
1120 -263.592386 0.176E-03 0.578812 0.115E-02 0.013463 0.284E-04 32888.5823
|
|
1122 -263.592413 0.177E-03 0.578992 0.116E-02 0.013468 0.285E-04 32905.1286
|
|
1123 -263.592420 0.177E-03 0.579037 0.116E-02 0.013469 0.285E-04 32923.8761
|
|
1127 -263.592436 0.177E-03 0.579117 0.116E-02 0.013472 0.285E-04 32968.7510
|
|
1128 -263.592443 0.177E-03 0.579159 0.116E-02 0.013473 0.285E-04 32985.7808
|
|
1130 -263.592445 0.177E-03 0.579177 0.115E-02 0.013473 0.284E-04 32996.9061
|
|
1133 -263.592450 0.176E-03 0.579217 0.115E-02 0.013474 0.284E-04 33017.8157
|
|
1136 -263.592438 0.176E-03 0.579142 0.115E-02 0.013472 0.283E-04 33031.3091
|
|
1138 -263.592445 0.176E-03 0.579175 0.115E-02 0.013473 0.283E-04 33042.1315
|
|
1139 -263.592448 0.176E-03 0.579178 0.115E-02 0.013474 0.283E-04 33050.2635
|
|
1140 -263.592451 0.176E-03 0.579200 0.115E-02 0.013474 0.282E-04 33057.9960
|
|
1141 -263.592444 0.176E-03 0.579160 0.115E-02 0.013473 0.282E-04 33064.2550
|
|
1142 -263.592454 0.176E-03 0.579211 0.115E-02 0.013475 0.283E-04 33082.1942
|
|
1143 -263.592456 0.176E-03 0.579232 0.115E-02 0.013475 0.282E-04 33085.8979
|
|
1144 -263.592461 0.175E-03 0.579260 0.115E-02 0.013476 0.282E-04 33093.8918
|
|
1149 -263.592453 0.175E-03 0.579209 0.114E-02 0.013475 0.281E-04 33145.2349
|
|
1150 -263.592447 0.175E-03 0.579165 0.114E-02 0.013474 0.281E-04 33157.1564
|
|
1151 -263.592448 0.175E-03 0.579176 0.114E-02 0.013474 0.281E-04 33164.8492
|
|
1154 -263.592444 0.174E-03 0.579132 0.114E-02 0.013474 0.280E-04 33182.8387
|
|
1155 -263.592440 0.174E-03 0.579101 0.114E-02 0.013473 0.280E-04 33199.2422
|
|
1156 -263.592441 0.174E-03 0.579111 0.114E-02 0.013473 0.280E-04 33206.1989
|
|
1157 -263.592443 0.174E-03 0.579129 0.114E-02 0.013474 0.280E-04 33211.5233
|
|
1158 -263.592459 0.175E-03 0.579236 0.114E-02 0.013476 0.281E-04 33222.6038
|
|
1159 -263.592457 0.174E-03 0.579229 0.114E-02 0.013476 0.280E-04 33234.5739
|
|
1163 -263.592449 0.174E-03 0.579194 0.113E-02 0.013474 0.280E-04 33261.6733
|
|
1167 -263.592454 0.173E-03 0.579223 0.113E-02 0.013475 0.279E-04 33308.4442
|
|
1168 -263.592463 0.173E-03 0.579274 0.113E-02 0.013476 0.279E-04 33394.2289
|
|
1187 -263.592479 0.173E-03 0.579395 0.113E-02 0.013479 0.279E-04 33400.1201
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.347870375754444E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 31.910809 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35261.716436 s ] [ CPU TIME: 4390265.343106 s ] <<<<< ..
|
|
|
|
* Number of generators 41942992
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 31.910809 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35262.634255 s ] [ CPU TIME: 4390266.260746 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942992
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9024892471925696
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.50574306
|
|
# PT2 -0.08673608 0.00017301
|
|
# rPT2 -0.08558254 0.00017071
|
|
#
|
|
# E+PT2 -263.59247914 0.00017301
|
|
# E+rPT2 -263.59132560 0.00017071
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.090804355356825E-003
|
|
E = -263.505743060479
|
|
Variance = 0.579394592911310 +/- 1.128209629333653E-003
|
|
PT norm = 0.116097819779462 +/- 1.199542517729284E-004
|
|
PT2 = -8.673607678238168E-002 +/- 1.730136174606785E-004
|
|
rPT2 = -8.558253514435134E-002 +/- 1.707126324600786E-004
|
|
E+PT2 = -263.592479137261 +/- 1.730136174606785E-004
|
|
E+rPT2 = -263.591325595623 +/- 1.707126324600786E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.473324 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35286.334519 s ] [ CPU TIME: 4392956.014001 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 = 209.251540220442
|
|
Ven = -1032.63487197724
|
|
Vee = 296.609591280339
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.267997415983
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.473351 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35357.387175 s ] [ CPU TIME: 4402049.988371 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.473354 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35357.402075 s ] [ CPU TIME: 4402051.875104 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.473354 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35357.499070 s ] [ CPU TIME: 4402064.188721 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.473354 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35357.967501 s ] [ CPU TIME: 4402101.925608 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 2323856
|
|
* Number of unique beta determinants 2324775
|
|
|
|
.. >>>>> [ RES MEM : 44.946072 GB ] [ VIRT MEM : 62.981319 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37058.961903 s ] [ CPU TIME: 4569996.316103 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 129.7027341723442
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5057430605 0.007091 0.227E-02
|
|
1 -263.5184614454 0.006777 0.256E-03
|
|
2 -263.5187225249 0.006772 0.146E-04
|
|
3 -263.5187636722 0.006818 0.197E-05
|
|
4 -263.5187702522 0.006830 0.466E-06
|
|
5 -263.5187717014 0.006820 0.962E-07
|
|
6 -263.5187720044 0.006813 0.241E-07
|
|
7 -263.5187720811 0.006812 0.565E-08
|
|
8 -263.5187721001 0.006811 0.120E-08
|
|
9 -263.5187721042 0.006811 0.288E-09
|
|
10 -263.5187721051 0.006811 0.671E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 131.927975 GB ] [ VIRT MEM : 175.098679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52659.838073 s ] [ CPU TIME: 6104095.955208 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.802971 GB ] [ VIRT MEM : 61.661160 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52667.332157 s ] [ CPU TIME: 6104103.444770 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5187721050881
|
|
* S^2 of state 1 0.6810524959391979E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 43.795589 GB ] [ VIRT MEM : 61.661160 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53071.709545 s ] [ CPU TIME: 6107653.803858 s ] <<<<< ..
|
|
|
|
* Number of generators 83885969
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 41.631817 GB ] [ VIRT MEM : 55.318764 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53101.544355 s ] [ CPU TIME: 6108574.514468 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885969
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5187721050881
|
|
|
|
.. >>>>> [ RES MEM : 54.309769 GB ] [ VIRT MEM : 68.791256 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53153.240790 s ] [ CPU TIME: 6113459.797715 s ] <<<<< ..
|
|
|
|
* Number of generators 83885969
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 54.309769 GB ] [ VIRT MEM : 68.791256 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53155.211576 s ] [ CPU TIME: 6113461.768264 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885969
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 85586551
|
|
* Number of fragmented tasks 33763
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 67.16107151146979
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.590597 0.381E-02 0.498844 0.249E-01 0.010783 0.594E-03 3181.0406
|
|
4 -263.595748 0.620E-02 0.532634 0.406E-01 0.011565 0.945E-03 3958.8483
|
|
5 -263.598074 0.531E-02 0.548619 0.352E-01 0.011901 0.800E-03 4642.6855
|
|
6 -263.597978 0.427E-02 0.547603 0.283E-01 0.011906 0.644E-03 5432.9440
|
|
7 -263.599020 0.374E-02 0.555116 0.250E-01 0.012067 0.565E-03 6070.5726
|
|
8 -263.598484 0.326E-02 0.551476 0.218E-01 0.011994 0.492E-03 6832.7173
|
|
9 -263.597047 0.323E-02 0.542127 0.214E-01 0.011766 0.492E-03 7545.9833
|
|
10 -263.595894 0.311E-02 0.533770 0.209E-01 0.011603 0.470E-03 7754.9425
|
|
11 -263.595838 0.281E-02 0.532741 0.189E-01 0.011604 0.424E-03 8008.2869
|
|
12 -263.595494 0.258E-02 0.531149 0.173E-01 0.011531 0.393E-03 8499.6991
|
|
13 -263.595473 0.237E-02 0.531370 0.159E-01 0.011521 0.361E-03 8902.1946
|
|
14 -263.596351 0.237E-02 0.536077 0.155E-01 0.011684 0.372E-03 9571.6755
|
|
15 -263.596726 0.223E-02 0.538612 0.146E-01 0.011739 0.351E-03 10080.7877
|
|
16 -263.597687 0.231E-02 0.545185 0.152E-01 0.011880 0.358E-03 10092.8927
|
|
17 -263.598243 0.224E-02 0.548066 0.146E-01 0.011986 0.353E-03 10289.4933
|
|
18 -263.597753 0.216E-02 0.544727 0.141E-01 0.011913 0.341E-03 10800.8424
|
|
19 -263.597888 0.205E-02 0.545335 0.134E-01 0.011938 0.323E-03 11417.2771
|
|
20 -263.597605 0.196E-02 0.543214 0.129E-01 0.011895 0.309E-03 12114.2028
|
|
21 -263.597348 0.188E-02 0.542048 0.123E-01 0.011844 0.299E-03 12160.5438
|
|
22 -263.598075 0.194E-02 0.547212 0.128E-01 0.011947 0.303E-03 12436.6754
|
|
23 -263.597913 0.186E-02 0.546434 0.123E-01 0.011918 0.291E-03 12643.3649
|
|
24 -263.597753 0.179E-02 0.545199 0.118E-01 0.011895 0.280E-03 12975.6881
|
|
25 -263.597323 0.177E-02 0.542279 0.117E-01 0.011829 0.276E-03 13316.4248
|
|
26 -263.597404 0.170E-02 0.543303 0.113E-01 0.011833 0.265E-03 13383.4003
|
|
27 -263.597184 0.165E-02 0.541331 0.110E-01 0.011810 0.256E-03 14028.6606
|
|
28 -263.597341 0.160E-02 0.542232 0.107E-01 0.011837 0.248E-03 14606.2809
|
|
29 -263.597108 0.156E-02 0.541217 0.103E-01 0.011791 0.244E-03 15215.1128
|
|
30 -263.597650 0.160E-02 0.545099 0.107E-01 0.011868 0.248E-03 15768.9707
|
|
31 -263.597527 0.155E-02 0.544109 0.104E-01 0.011853 0.240E-03 15829.6761
|
|
32 -263.597433 0.151E-02 0.543677 0.101E-01 0.011835 0.233E-03 16407.3339
|
|
33 -263.597150 0.149E-02 0.541700 0.999E-02 0.011793 0.230E-03 16654.0969
|
|
34 -263.597009 0.145E-02 0.540434 0.977E-02 0.011779 0.224E-03 17228.8085
|
|
35 -263.597267 0.143E-02 0.542181 0.965E-02 0.011818 0.221E-03 17479.0508
|
|
36 -263.597037 0.141E-02 0.540626 0.950E-02 0.011785 0.217E-03 17785.7247
|
|
37 -263.596647 0.143E-02 0.538052 0.959E-02 0.011724 0.220E-03 17941.5758
|
|
38 -263.596777 0.139E-02 0.538941 0.938E-02 0.011744 0.215E-03 18067.0429
|
|
39 -263.596527 0.138E-02 0.537269 0.929E-02 0.011706 0.212E-03 18262.9483
|
|
40 -263.596300 0.137E-02 0.535575 0.921E-02 0.011675 0.209E-03 18482.5032
|
|
41 -263.596330 0.133E-02 0.535690 0.898E-02 0.011682 0.205E-03 18995.8780
|
|
42 -263.596108 0.132E-02 0.534151 0.890E-02 0.011649 0.202E-03 19517.1628
|
|
43 -263.596053 0.129E-02 0.533464 0.872E-02 0.011649 0.198E-03 20031.1901
|
|
44 -263.596071 0.126E-02 0.533520 0.852E-02 0.011652 0.193E-03 20088.2626
|
|
45 -263.595990 0.123E-02 0.532820 0.835E-02 0.011643 0.189E-03 20360.2709
|
|
46 -263.596001 0.121E-02 0.533038 0.817E-02 0.011642 0.185E-03 20371.0035
|
|
47 -263.595864 0.119E-02 0.532117 0.804E-02 0.011621 0.182E-03 20878.4500
|
|
48 -263.595620 0.119E-02 0.530274 0.809E-02 0.011589 0.181E-03 21054.0864
|
|
49 -263.595499 0.117E-02 0.529447 0.797E-02 0.011570 0.178E-03 21207.3641
|
|
50 -263.595264 0.117E-02 0.527677 0.801E-02 0.011537 0.178E-03 21603.2486
|
|
51 -263.595175 0.115E-02 0.526713 0.791E-02 0.011531 0.174E-03 21772.6033
|
|
52 -263.595027 0.114E-02 0.525555 0.784E-02 0.011513 0.172E-03 22030.6620
|
|
53 -263.594869 0.113E-02 0.524352 0.778E-02 0.011492 0.170E-03 22067.2932
|
|
54 -263.594927 0.111E-02 0.524701 0.764E-02 0.011503 0.167E-03 22375.0890
|
|
55 -263.594954 0.109E-02 0.525105 0.752E-02 0.011503 0.164E-03 22567.4989
|
|
56 -263.594799 0.108E-02 0.524148 0.744E-02 0.011478 0.163E-03 22628.7748
|
|
57 -263.594758 0.106E-02 0.523889 0.731E-02 0.011471 0.160E-03 22671.4431
|
|
58 -263.594656 0.105E-02 0.523224 0.722E-02 0.011456 0.158E-03 22983.6998
|
|
59 -263.594704 0.103E-02 0.523633 0.710E-02 0.011461 0.156E-03 23062.6535
|
|
60 -263.594665 0.101E-02 0.523264 0.699E-02 0.011457 0.153E-03 23113.6451
|
|
61 -263.594502 0.101E-02 0.522222 0.696E-02 0.011431 0.153E-03 23281.6615
|
|
62 -263.594437 0.998E-03 0.521804 0.687E-02 0.011420 0.151E-03 23335.7649
|
|
63 -263.594382 0.983E-03 0.521329 0.677E-02 0.011414 0.149E-03 23717.4754
|
|
64 -263.594423 0.968E-03 0.521660 0.668E-02 0.011419 0.146E-03 23838.3129
|
|
65 -263.594335 0.957E-03 0.520910 0.662E-02 0.011409 0.144E-03 23921.3866
|
|
67 -263.594192 0.940E-03 0.519836 0.649E-02 0.011388 0.142E-03 24048.6883
|
|
68 -263.594219 0.927E-03 0.519870 0.640E-02 0.011395 0.140E-03 24243.4282
|
|
69 -263.594282 0.915E-03 0.520198 0.631E-02 0.011407 0.139E-03 24433.5062
|
|
70 -263.594431 0.914E-03 0.521093 0.629E-02 0.011432 0.139E-03 24460.7867
|
|
71 -263.594453 0.902E-03 0.521336 0.620E-02 0.011433 0.137E-03 24796.0514
|
|
72 -263.594490 0.890E-03 0.521462 0.612E-02 0.011441 0.135E-03 24821.4087
|
|
73 -263.594404 0.882E-03 0.520964 0.605E-02 0.011427 0.134E-03 24973.5124
|
|
74 -263.594353 0.871E-03 0.520501 0.599E-02 0.011422 0.132E-03 25305.6495
|
|
75 -263.594460 0.865E-03 0.521156 0.594E-02 0.011440 0.132E-03 25440.1305
|
|
76 -263.594517 0.856E-03 0.521653 0.588E-02 0.011446 0.130E-03 25534.1884
|
|
77 -263.594483 0.845E-03 0.521424 0.581E-02 0.011441 0.128E-03 25882.1444
|
|
78 -263.594549 0.837E-03 0.521739 0.574E-02 0.011454 0.128E-03 26078.8644
|
|
79 -263.594511 0.827E-03 0.521466 0.568E-02 0.011448 0.126E-03 26111.1741
|
|
80 -263.594637 0.826E-03 0.522454 0.569E-02 0.011464 0.125E-03 26408.1463
|
|
81 -263.594528 0.823E-03 0.521750 0.566E-02 0.011447 0.125E-03 26562.9086
|
|
82 -263.594514 0.813E-03 0.521584 0.560E-02 0.011446 0.124E-03 26698.6142
|
|
83 -263.594455 0.806E-03 0.521234 0.554E-02 0.011435 0.123E-03 26711.4124
|
|
84 -263.594421 0.797E-03 0.521030 0.548E-02 0.011428 0.121E-03 26984.1897
|
|
85 -263.594364 0.789E-03 0.520754 0.542E-02 0.011418 0.120E-03 27024.5520
|
|
86 -263.594555 0.803E-03 0.521780 0.545E-02 0.011453 0.124E-03 27214.3308
|
|
87 -263.594653 0.800E-03 0.522328 0.542E-02 0.011470 0.124E-03 27465.9902
|
|
88 -263.594627 0.791E-03 0.522263 0.536E-02 0.011464 0.123E-03 27470.9114
|
|
89 -263.594579 0.784E-03 0.521908 0.531E-02 0.011457 0.121E-03 27660.9773
|
|
90 -263.594607 0.775E-03 0.522126 0.525E-02 0.011461 0.120E-03 27699.0314
|
|
91 -263.594641 0.768E-03 0.522369 0.520E-02 0.011467 0.119E-03 28084.6047
|
|
92 -263.594805 0.777E-03 0.523522 0.527E-02 0.011490 0.120E-03 28172.2886
|
|
93 -263.594747 0.772E-03 0.523162 0.524E-02 0.011481 0.119E-03 28291.7059
|
|
94 -263.594799 0.765E-03 0.523550 0.519E-02 0.011488 0.118E-03 28381.2481
|
|
95 -263.594679 0.766E-03 0.522742 0.520E-02 0.011470 0.118E-03 28394.9851
|
|
96 -263.594679 0.758E-03 0.522697 0.515E-02 0.011470 0.117E-03 28600.7593
|
|
97 -263.594747 0.753E-03 0.523121 0.511E-02 0.011481 0.116E-03 28728.1145
|
|
98 -263.594755 0.746E-03 0.523059 0.506E-02 0.011484 0.115E-03 28874.3179
|
|
100 -263.594813 0.732E-03 0.523413 0.496E-02 0.011495 0.113E-03 28970.0145
|
|
101 -263.594800 0.725E-03 0.523401 0.491E-02 0.011492 0.112E-03 29100.7935
|
|
102 -263.594844 0.719E-03 0.523757 0.488E-02 0.011497 0.111E-03 29107.4807
|
|
103 -263.594842 0.712E-03 0.523709 0.483E-02 0.011497 0.110E-03 29384.0496
|
|
104 -263.594843 0.705E-03 0.523753 0.479E-02 0.011497 0.109E-03 29652.3877
|
|
105 -263.594774 0.701E-03 0.523281 0.476E-02 0.011486 0.108E-03 29854.0961
|
|
106 -263.594852 0.699E-03 0.523780 0.474E-02 0.011499 0.108E-03 29918.4548
|
|
107 -263.594861 0.692E-03 0.523971 0.470E-02 0.011497 0.107E-03 30039.1460
|
|
108 -263.594795 0.689E-03 0.523609 0.467E-02 0.011486 0.106E-03 30040.3471
|
|
109 -263.594738 0.685E-03 0.523250 0.464E-02 0.011477 0.106E-03 30143.5080
|
|
110 -263.594800 0.682E-03 0.523681 0.462E-02 0.011486 0.105E-03 30238.2670
|
|
111 -263.594833 0.676E-03 0.523824 0.458E-02 0.011493 0.105E-03 30357.0399
|
|
112 -263.594848 0.670E-03 0.523865 0.454E-02 0.011497 0.104E-03 30416.1351
|
|
113 -263.594900 0.666E-03 0.524208 0.451E-02 0.011504 0.103E-03 30575.5057
|
|
114 -263.594925 0.661E-03 0.524385 0.448E-02 0.011508 0.102E-03 30706.8753
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115 -263.594881 0.657E-03 0.524176 0.444E-02 0.011499 0.102E-03 30865.4446
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116 -263.594858 0.650E-03 0.523949 0.440E-02 0.011497 0.101E-03 30873.2984
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117 -263.594884 0.645E-03 0.524154 0.436E-02 0.011501 0.999E-04 30941.0118
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118 -263.594917 0.640E-03 0.524452 0.434E-02 0.011504 0.991E-04 31071.6620
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119 -263.594894 0.635E-03 0.524379 0.430E-02 0.011499 0.984E-04 31094.8565
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120 -263.594842 0.632E-03 0.524065 0.428E-02 0.011490 0.979E-04 31391.9346
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121 -263.594827 0.627E-03 0.524025 0.424E-02 0.011487 0.972E-04 31458.1855
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122 -263.594725 0.630E-03 0.523374 0.425E-02 0.011471 0.977E-04 31557.0185
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123 -263.594603 0.637E-03 0.522510 0.431E-02 0.011453 0.985E-04 31808.7729
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124 -263.594524 0.637E-03 0.521960 0.431E-02 0.011441 0.984E-04 32077.6321
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125 -263.594466 0.634E-03 0.521547 0.429E-02 0.011433 0.980E-04 32253.2598
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