1688 lines
119 KiB
Plaintext
1688 lines
119 KiB
Plaintext
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Master : irene5418
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Slaves : irene5433,irene5428,irene5435,irene5430,irene5432,irene5426,irene5425,irene5437,irene5422,irene5431,irene5424,irene5429,irene5427,irene5421,irene5434,irene5423,irene5420,irene5436,irene5419
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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 triazine
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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 14:55:54
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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 : triazine
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Task server running : tcp://10.131.9.197:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000427 s ] [ CPU TIME: 0.030356 s ] <<<<< ..
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* mo_num 99
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MO map initialized: 12253725
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045847 s ] [ CPU TIME: 0.941322 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096753 s ] [ CPU TIME: 7.394065 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 : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109746 s ] [ CPU TIME: 9.043813 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118623 s ] [ CPU TIME: 10.171987 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168859 s ] [ CPU TIME: 16.549079 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172935 s ] [ CPU TIME: 17.067152 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176546 s ] [ CPU TIME: 17.526040 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181384 s ] [ CPU TIME: 18.093918 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188126 s ] [ CPU TIME: 18.926269 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192893 s ] [ CPU TIME: 19.486358 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.194135 s ] [ CPU TIME: 19.643904 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202850 s ] [ CPU TIME: 20.746355 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.281380 s ] [ CPU TIME: 26.264322 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.285238 s ] [ CPU TIME: 26.758698 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.293350 s ] [ CPU TIME: 27.790047 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.298195 s ] [ CPU TIME: 28.405946 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.302222 s ] [ CPU TIME: 28.918162 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 -1.118759 -0.645916
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C 6.000000 0.000000 0.000000 1.291831
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C 6.000000 0.000000 1.118759 -0.645916
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N 7.000000 0.000000 -1.188663 0.686275
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N 7.000000 0.000000 1.188663 0.686275
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N 7.000000 0.000000 0.000000 -1.372550
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H 1.000000 0.000000 2.054778 -1.186327
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H 1.000000 0.000000 -2.054778 -1.186327
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H 1.000000 0.000000 0.000000 2.372653
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0808 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 93.1132259368896 MB
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Number of AO integrals : 8083149
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cpu time : 313.252082000000 s
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wall time : 2.80440402030945 s ( x 111.700054532597 )
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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 : 0.140945 GB ] [ VIRT MEM : 8.921726 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.924477 s ] [ CPU TIME: 323.467269 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.05917 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.903831 GB ] [ VIRT MEM : 12.129864 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.016508 s ] [ CPU TIME: 333.132431 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.903831 GB ] [ VIRT MEM : 12.129864 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.020173 s ] [ CPU TIME: 333.602176 s ] <<<<< ..
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65.71429 % in 2.31843590736389 s 95.0591087341309 MB
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Molecular integrals provided:
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Size of MO map 98.5644531250000 MB
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Number of MO integrals: 6410935
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cpu time : 286.130904000000 s
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wall time : 2.83783006668091 s ( x 100.827356563550 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.763605 s ] [ CPU TIME: 609.891807 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.768102 s ] [ CPU TIME: 610.456363 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 : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.799647 s ] [ CPU TIME: 614.455524 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.802655 s ] [ CPU TIME: 614.837875 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 : 2.886070 GB ] [ VIRT MEM : 11.997284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 150.456474 s ] [ CPU TIME: 2262.531088 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 : 3.511452 GB ] [ VIRT MEM : 12.684792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 183.528546 s ] [ CPU TIME: 2689.861159 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.511452 GB ] [ VIRT MEM : 12.684792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 183.531891 s ] [ CPU TIME: 2689.861453 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.511452 GB ] [ VIRT MEM : 12.684792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 183.532634 s ] [ CPU TIME: 2689.861698 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1351321
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* Number of unique beta determinants 1351115
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.560230 GB ] [ VIRT MEM : 24.524124 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.521319 s ] [ CPU TIME: 4120.359761 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.560230 GB ] [ VIRT MEM : 24.524128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.522458 s ] [ CPU TIME: 4120.508631 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.560230 GB ] [ VIRT MEM : 24.524128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.525259 s ] [ CPU TIME: 4120.864820 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.568974 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.617524 s ] [ CPU TIME: 4132.444228 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.569122 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.684957 s ] [ CPU TIME: 4141.043581 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.569122 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.685868 s ] [ CPU TIME: 4141.159912 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.572590 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 201.747999 s ] [ CPU TIME: 4149.111491 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 : 12.862003 GB ] [ VIRT MEM : 26.865604 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 646.749625 s ] [ CPU TIME: 50647.493180 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.862003 GB ] [ VIRT MEM : 26.865604 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 646.749784 s ] [ CPU TIME: 50647.493312 s ] <<<<< ..
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* Nuclear repulsion energy 212.1077264149157
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 12.862003 GB ] [ VIRT MEM : 26.865604 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 646.773669 s ] [ CPU TIME: 50647.493620 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 15.205853 GB ] [ VIRT MEM : 29.443748 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 648.118875 s ] [ CPU TIME: 50717.830437 s ] <<<<< ..
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||
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||
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.. >>>>> [ RES MEM : 15.205963 GB ] [ VIRT MEM : 29.443748 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 648.174640 s ] [ CPU TIME: 50720.190544 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 651.389693 s ] [ CPU TIME: 50994.216729 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 651.397328 s ] [ CPU TIME: 50994.217161 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 651.405029 s ] [ CPU TIME: 50994.217417 s ] <<<<< ..
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||
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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||
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|
||
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.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
|
||
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.. >>>>> [ WALL TIME: 651.405959 s ] [ CPU TIME: 50994.217672 s ] <<<<< ..
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||
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 651.406520 s ] [ CPU TIME: 50994.217912 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 651.452642 s ] [ CPU TIME: 50994.218226 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 651.472705 s ] [ CPU TIME: 50994.218565 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 651.477133 s ] [ CPU TIME: 50994.218815 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.472271 GB ] [ VIRT MEM : 30.845165 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 651.501846 s ] [ CPU TIME: 50997.006823 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.722126 GB ] [ VIRT MEM : 32.220169 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 651.847555 s ] [ CPU TIME: 51020.132230 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 652.194806 s ] [ CPU TIME: 51064.552766 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 652.196715 s ] [ CPU TIME: 51064.799258 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 652.197586 s ] [ CPU TIME: 51064.910453 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 652.204802 s ] [ CPU TIME: 51065.825847 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 652.205077 s ] [ CPU TIME: 51065.860957 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 65.84313834458590
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -279.5274230265 0.006772 0.363E-10
|
||
|
|
1 -279.5274230266 0.006772 0.985E-11
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.945393 GB ] [ VIRT MEM : 88.996468 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1426.540993 s ] [ CPU TIME: 126774.280738 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.757835 GB ] [ VIRT MEM : 32.277699 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1427.906197 s ] [ CPU TIME: 126775.639588 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -279.5274230266357
|
||
|
|
* S^2 of state 1 0.6772056921706125E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.187138 GB ] [ VIRT MEM : 30.558941 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.430488 s ] [ CPU TIME: 128597.354838 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942988
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.905956 GB ] [ VIRT MEM : 32.449577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1651.882645 s ] [ CPU TIME: 128616.220191 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.224991 GB ] [ VIRT MEM : 32.793331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1652.243267 s ] [ CPU TIME: 128662.342573 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.224991 GB ] [ VIRT MEM : 32.793331 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1652.251164 s ] [ CPU TIME: 128663.349072 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.703465 GB ] [ VIRT MEM : 27.518864 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1663.988712 s ] [ CPU TIME: 129128.940956 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942988
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.334885 GB ] [ VIRT MEM : 33.331390 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1666.525965 s ] [ CPU TIME: 129156.432005 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -279.5274230266357
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.253326 GB ] [ VIRT MEM : 37.553898 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1683.337420 s ] [ CPU TIME: 131000.013605 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942988
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.253326 GB ] [ VIRT MEM : 37.553898 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1684.192157 s ] [ CPU TIME: 131000.868033 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942988
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 43395744
|
||
|
|
* Number of fragmented tasks 29898
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 55.81548505559564
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 93
|
||
|
|
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
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.774612 GB ] [ VIRT MEM : 80.207867 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1792.200567 s ] [ CPU TIME: 132653.457500 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.250172 GB ] [ VIRT MEM : 101.989986 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1798.459456 s ] [ CPU TIME: 133408.720767 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.177231 GB ] [ VIRT MEM : 101.474350 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1798.464554 s ] [ CPU TIME: 133409.148308 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.180000 GB ] [ VIRT MEM : 101.474350 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1798.465894 s ] [ CPU TIME: 133409.320549 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 70.154945 GB ] [ VIRT MEM : 101.456768 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1798.468658 s ] [ CPU TIME: 133409.587686 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -279.615554 0.106E-02 0.613418 0.726E-02 0.013172 0.173E-03 1467.1914
|
||
|
|
4 -279.616431 0.120E-02 0.617820 0.686E-02 0.013349 0.226E-03 1848.7192
|
||
|
|
5 -279.616459 0.881E-03 0.618249 0.504E-02 0.013332 0.169E-03 2224.4430
|
||
|
|
6 -279.616061 0.823E-03 0.615884 0.473E-02 0.013263 0.154E-03 2615.6389
|
||
|
|
7 -279.614344 0.192E-02 0.603500 0.135E-01 0.013021 0.283E-03 2936.4159
|
||
|
|
8 -279.614127 0.167E-02 0.603923 0.116E-01 0.012945 0.256E-03 3313.9140
|
||
|
|
9 -279.614233 0.147E-02 0.603266 0.102E-01 0.012989 0.230E-03 3651.9789
|
||
|
|
10 -279.615451 0.181E-02 0.610511 0.118E-01 0.013197 0.296E-03 3732.4417
|
||
|
|
11 -279.615232 0.165E-02 0.608563 0.108E-01 0.013170 0.269E-03 3823.2573
|
||
|
|
12 -279.614524 0.167E-02 0.603059 0.114E-01 0.013076 0.263E-03 4090.9797
|
||
|
|
13 -279.615641 0.191E-02 0.611594 0.136E-01 0.013223 0.285E-03 4262.9501
|
||
|
|
14 -279.615065 0.186E-02 0.607352 0.133E-01 0.013143 0.275E-03 4534.0873
|
||
|
|
15 -279.615053 0.173E-02 0.607054 0.124E-01 0.013141 0.256E-03 4750.4777
|
||
|
|
16 -279.614914 0.162E-02 0.606507 0.116E-01 0.013113 0.241E-03 4777.7662
|
||
|
|
17 -279.614702 0.154E-02 0.604663 0.110E-01 0.013091 0.227E-03 4866.1788
|
||
|
|
18 -279.615092 0.150E-02 0.606967 0.106E-01 0.013158 0.224E-03 5133.5749
|
||
|
|
19 -279.614583 0.151E-02 0.603523 0.106E-01 0.013079 0.226E-03 5432.5431
|
||
|
|
20 -279.614487 0.144E-02 0.602360 0.102E-01 0.013078 0.215E-03 5737.5802
|
||
|
|
21 -279.614661 0.138E-02 0.604141 0.983E-02 0.013093 0.205E-03 5799.8907
|
||
|
|
22 -279.614601 0.131E-02 0.603448 0.939E-02 0.013091 0.195E-03 5949.8943
|
||
|
|
23 -279.614564 0.125E-02 0.602991 0.898E-02 0.013092 0.186E-03 6065.2195
|
||
|
|
24 -279.614604 0.120E-02 0.603121 0.860E-02 0.013097 0.178E-03 6204.6283
|
||
|
|
25 -279.614366 0.117E-02 0.601036 0.851E-02 0.013071 0.173E-03 6314.1911
|
||
|
|
26 -279.614059 0.117E-02 0.598961 0.843E-02 0.013024 0.172E-03 6348.5030
|
||
|
|
27 -279.613870 0.114E-02 0.597850 0.819E-02 0.012992 0.169E-03 6658.5141
|
||
|
|
28 -279.613833 0.110E-02 0.597652 0.789E-02 0.012985 0.163E-03 6913.4409
|
||
|
|
29 -279.613964 0.107E-02 0.598445 0.766E-02 0.013006 0.158E-03 7180.8158
|
||
|
|
30 -279.614244 0.107E-02 0.600598 0.771E-02 0.013042 0.157E-03 7462.5895
|
||
|
|
31 -279.614112 0.104E-02 0.599695 0.751E-02 0.013022 0.153E-03 7493.5128
|
||
|
|
32 -279.613998 0.102E-02 0.599034 0.730E-02 0.013002 0.150E-03 7741.9570
|
||
|
|
33 -279.614028 0.985E-03 0.599149 0.707E-02 0.013009 0.145E-03 7824.9698
|
||
|
|
34 -279.613995 0.956E-03 0.599040 0.686E-02 0.013002 0.141E-03 8133.4298
|
||
|
|
35 -279.613913 0.932E-03 0.598344 0.670E-02 0.012991 0.137E-03 8186.5225
|
||
|
|
36 -279.614088 0.923E-03 0.599580 0.663E-02 0.013017 0.136E-03 8270.4927
|
||
|
|
37 -279.614139 0.902E-03 0.599881 0.647E-02 0.013025 0.133E-03 8319.7383
|
||
|
|
38 -279.614351 0.903E-03 0.601030 0.641E-02 0.013064 0.135E-03 8340.9068
|
||
|
|
39 -279.614421 0.882E-03 0.601652 0.627E-02 0.013074 0.132E-03 8456.2886
|
||
|
|
40 -279.614496 0.863E-03 0.602252 0.614E-02 0.013082 0.129E-03 8541.0910
|
||
|
|
41 -279.614531 0.843E-03 0.602341 0.600E-02 0.013091 0.126E-03 8760.0490
|
||
|
|
42 -279.614296 0.856E-03 0.600644 0.609E-02 0.013058 0.127E-03 8967.2770
|
||
|
|
43 -279.614516 0.864E-03 0.602265 0.617E-02 0.013089 0.128E-03 9177.6100
|
||
|
|
44 -279.614624 0.850E-03 0.602779 0.604E-02 0.013109 0.126E-03 9205.8889
|
||
|
|
45 -279.614724 0.837E-03 0.603538 0.596E-02 0.013123 0.124E-03 9348.5743
|
||
|
|
46 -279.614617 0.826E-03 0.602895 0.586E-02 0.013104 0.123E-03 9370.8521
|
||
|
|
47 -279.614564 0.808E-03 0.602778 0.573E-02 0.013092 0.120E-03 9593.9555
|
||
|
|
48 -279.614584 0.791E-03 0.603053 0.562E-02 0.013092 0.118E-03 9671.5028
|
||
|
|
49 -279.614778 0.799E-03 0.604566 0.571E-02 0.013117 0.118E-03 9718.2608
|
||
|
|
50 -279.614852 0.785E-03 0.605120 0.561E-02 0.013127 0.116E-03 9883.8323
|
||
|
|
51 -279.614753 0.775E-03 0.604373 0.555E-02 0.013113 0.115E-03 9988.5265
|
||
|
|
52 -279.614715 0.761E-03 0.604081 0.544E-02 0.013107 0.112E-03 10050.4297
|
||
|
|
53 -279.614671 0.748E-03 0.603942 0.534E-02 0.013098 0.111E-03 10069.8633
|
||
|
|
54 -279.614803 0.746E-03 0.604892 0.533E-02 0.013116 0.110E-03 10176.9963
|
||
|
|
55 -279.614858 0.733E-03 0.605300 0.524E-02 0.013124 0.108E-03 10244.3785
|
||
|
|
56 -279.614681 0.742E-03 0.604207 0.526E-02 0.013096 0.110E-03 10274.3224
|
||
|
|
57 -279.614524 0.745E-03 0.603063 0.529E-02 0.013073 0.111E-03 10294.3312
|
||
|
|
58 -279.614699 0.753E-03 0.604578 0.542E-02 0.013092 0.111E-03 10439.7935
|
||
|
|
59 -279.614610 0.746E-03 0.603974 0.536E-02 0.013079 0.110E-03 10457.5516
|
||
|
|
60 -279.614630 0.734E-03 0.604155 0.527E-02 0.013081 0.108E-03 10525.4143
|
||
|
|
61 -279.614793 0.740E-03 0.604959 0.525E-02 0.013113 0.111E-03 10590.6361
|
||
|
|
62 -279.614935 0.742E-03 0.605704 0.521E-02 0.013139 0.112E-03 10601.2239
|
||
|
|
63 -279.614836 0.736E-03 0.604966 0.518E-02 0.013125 0.111E-03 10755.3868
|
||
|
|
64 -279.614841 0.725E-03 0.604934 0.510E-02 0.013128 0.110E-03 10769.8359
|
||
|
|
65 -279.614918 0.718E-03 0.605419 0.505E-02 0.013139 0.108E-03 10815.8444
|
||
|
|
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|
|
1267 -279.613926 0.177E-03 0.596684 0.119E-02 0.013033 0.278E-04 30833.1102
|
||
|
|
1270 -279.613930 0.177E-03 0.596722 0.119E-02 0.013034 0.278E-04 30865.5925
|
||
|
|
1273 -279.613928 0.177E-03 0.596718 0.118E-02 0.013033 0.277E-04 30897.8625
|
||
|
|
1276 -279.613919 0.176E-03 0.596650 0.118E-02 0.013032 0.276E-04 30914.2496
|
||
|
|
1277 -279.613921 0.176E-03 0.596664 0.118E-02 0.013033 0.276E-04 30926.5114
|
||
|
|
1278 -279.613919 0.176E-03 0.596641 0.118E-02 0.013032 0.276E-04 30941.4815
|
||
|
|
1279 -279.613916 0.176E-03 0.596628 0.118E-02 0.013032 0.276E-04 30943.6763
|
||
|
|
1280 -279.613918 0.176E-03 0.596640 0.118E-02 0.013032 0.276E-04 30963.2929
|
||
|
|
1281 -279.613915 0.176E-03 0.596633 0.118E-02 0.013031 0.276E-04 30970.8492
|
||
|
|
1286 -279.613913 0.175E-03 0.596621 0.118E-02 0.013031 0.275E-04 30999.9366
|
||
|
|
1287 -279.613925 0.176E-03 0.596695 0.118E-02 0.013033 0.275E-04 31019.3449
|
||
|
|
1290 -279.613936 0.176E-03 0.596759 0.118E-02 0.013035 0.275E-04 31023.0690
|
||
|
|
1291 -279.613935 0.176E-03 0.596746 0.118E-02 0.013035 0.275E-04 31048.6864
|
||
|
|
1295 -279.613942 0.175E-03 0.596773 0.117E-02 0.013036 0.275E-04 31049.8931
|
||
|
|
1296 -279.613945 0.175E-03 0.596794 0.117E-02 0.013037 0.275E-04 31066.7763
|
||
|
|
1297 -279.613951 0.175E-03 0.596817 0.117E-02 0.013038 0.275E-04 31084.4579
|
||
|
|
1298 -279.613951 0.175E-03 0.596812 0.117E-02 0.013038 0.275E-04 31087.3269
|
||
|
|
1299 -279.613945 0.175E-03 0.596776 0.117E-02 0.013037 0.275E-04 31092.6513
|
||
|
|
1300 -279.613947 0.175E-03 0.596787 0.117E-02 0.013037 0.274E-04 31113.9430
|
||
|
|
1302 -279.613945 0.175E-03 0.596781 0.117E-02 0.013037 0.274E-04 31139.5339
|
||
|
|
1306 -279.613955 0.174E-03 0.596833 0.116E-02 0.013039 0.273E-04 31166.9159
|
||
|
|
1312 -279.613941 0.174E-03 0.596727 0.116E-02 0.013037 0.272E-04 31191.3506
|
||
|
|
1313 -279.613942 0.174E-03 0.596747 0.116E-02 0.013037 0.272E-04 31201.2409
|
||
|
|
1316 -279.613948 0.173E-03 0.596789 0.116E-02 0.013038 0.272E-04 31213.8605
|
||
|
|
1318 -279.613957 0.173E-03 0.596847 0.116E-02 0.013039 0.272E-04 31236.2939
|
||
|
|
1320 -279.613957 0.173E-03 0.596840 0.116E-02 0.013039 0.272E-04 31254.5332
|
||
|
|
1323 -279.613956 0.173E-03 0.596839 0.116E-02 0.013039 0.272E-04 31256.6329
|
||
|
|
1324 -279.613950 0.173E-03 0.596796 0.116E-02 0.013038 0.272E-04 31270.7992
|
||
|
|
1325 -279.613942 0.173E-03 0.596746 0.116E-02 0.013037 0.272E-04 31359.9336
|
||
|
|
1346 -279.613914 0.171E-03 0.596588 0.114E-02 0.013032 0.269E-04 31367.6336
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
1.303220023030540E-002
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.033367 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33354.414781 s ] [ CPU TIME: 4145660.545341 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942988
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.033367 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33355.314013 s ] [ CPU TIME: 4145661.444277 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942988
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9046549249422524
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -279.52742303
|
||
|
|
# PT2 -0.08649264 0.00017105
|
||
|
|
# rPT2 -0.08537995 0.00016885
|
||
|
|
#
|
||
|
|
# E+PT2 -279.61391566 0.00017105
|
||
|
|
# E+rPT2 -279.61280298 0.00016885
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.772056921706125E-003
|
||
|
|
E = -279.527423026636
|
||
|
|
Variance = 0.596603624326077 +/- 1.142509775380184E-003
|
||
|
|
PT norm = 0.114158662528541 +/- 1.176267917380725E-004
|
||
|
|
PT2 = -8.649263821111389E-002 +/- 1.710466989156994E-004
|
||
|
|
rPT2 = -8.537994961211541E-002 +/- 1.688462606389147E-004
|
||
|
|
E+PT2 = -279.613915664847 +/- 1.710466989156994E-004
|
||
|
|
E+rPT2 = -279.612802976248 +/- 1.688462606389147E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.595863 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33373.344843 s ] [ CPU TIME: 4147636.497858 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 = 212.107726414916
|
||
|
|
Ven = -1076.51693041338
|
||
|
|
Vee = 305.638798640905
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 279.242982330921
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.595909 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33449.032198 s ] [ CPU TIME: 4157312.292029 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.595913 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33449.049101 s ] [ CPU TIME: 4157314.432130 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.595913 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33449.065334 s ] [ CPU TIME: 4157316.486371 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.595913 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33449.165945 s ] [ CPU TIME: 4157329.246676 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2316973
|
||
|
|
* Number of unique beta determinants 2317834
|
||
|
|
* Saved determinants 83886080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.823761 GB ] [ VIRT MEM : 62.847988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35631.119783 s ] [ CPU TIME: 4331169.614258 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) 129.6663013212383
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -279.5274230266 0.006772 0.221E-02
|
||
|
|
1 -279.5402083158 0.006401 0.241E-03
|
||
|
|
2 -279.5404629247 0.006401 0.139E-04
|
||
|
|
3 -279.5405027821 0.006432 0.185E-05
|
||
|
|
4 -279.5405089851 0.006444 0.465E-06
|
||
|
|
5 -279.5405104403 0.006438 0.103E-06
|
||
|
|
6 -279.5405107656 0.006433 0.244E-07
|
||
|
|
7 -279.5405108460 0.006433 0.561E-08
|
||
|
|
8 -279.5405108642 0.006433 0.123E-08
|
||
|
|
9 -279.5405108681 0.006433 0.258E-09
|
||
|
|
10 -279.5405108689 0.006433 0.605E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 131.920116 GB ] [ VIRT MEM : 175.003643 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 51801.013669 s ] [ CPU TIME: 5920796.749195 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.795059 GB ] [ VIRT MEM : 61.566124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 51808.644259 s ] [ CPU TIME: 5920804.339253 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -279.5405108689232
|
||
|
|
* S^2 of state 1 0.6432716987275445E-02
|
||
|
|
* Saved determinants 83886080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.786007 GB ] [ VIRT MEM : 61.566124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52291.641753 s ] [ CPU TIME: 5924249.706454 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.367813 GB ] [ VIRT MEM : 55.175667 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52321.796754 s ] [ CPU TIME: 5925169.040741 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885982
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -279.5405108689232
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.044300 GB ] [ VIRT MEM : 68.648159 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52370.466834 s ] [ CPU TIME: 5929724.284901 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.044300 GB ] [ VIRT MEM : 68.648159 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52372.384864 s ] [ CPU TIME: 5929726.202511 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885982
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 85381853
|
||
|
|
* Number of fragmented tasks 30747
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 60.38892096705735
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -279.614619 0.814E-02 0.529244 0.545E-01 0.010832 0.126E-02 3129.9078
|
||
|
|
4 -279.614149 0.549E-02 0.523647 0.371E-01 0.010794 0.843E-03 3916.2115
|
||
|
|
5 -279.616097 0.466E-02 0.535458 0.309E-01 0.011114 0.727E-03 4654.0775
|
||
|
|
6 -279.617358 0.398E-02 0.544606 0.266E-01 0.011289 0.613E-03 5470.9574
|
||
|
|
7 -279.616159 0.356E-02 0.536194 0.240E-01 0.011114 0.546E-03 6107.6696
|
||
|
|
8 -279.616368 0.307E-02 0.536815 0.207E-01 0.011158 0.472E-03 6859.8484
|
||
|
|
9 -279.618159 0.327E-02 0.551051 0.233E-01 0.011393 0.480E-03 7605.5849
|
||
|
|
10 -279.617997 0.292E-02 0.550762 0.208E-01 0.011355 0.429E-03 7808.9310
|
||
|
|
11 -279.617239 0.274E-02 0.545006 0.197E-01 0.011253 0.401E-03 8074.3889
|
||
|
|
12 -279.617051 0.251E-02 0.545195 0.179E-01 0.011196 0.370E-03 8671.9191
|
||
|
|
13 -279.616673 0.233E-02 0.542767 0.166E-01 0.011135 0.345E-03 8966.2046
|
||
|
|
14 -279.616990 0.218E-02 0.545046 0.155E-01 0.011177 0.322E-03 9574.2530
|
||
|
|
15 -279.616811 0.204E-02 0.543965 0.145E-01 0.011147 0.301E-03 10107.6434
|
||
|
|
16 -279.617545 0.204E-02 0.549622 0.147E-01 0.011247 0.299E-03 10168.3867
|
||
|
|
17 -279.617218 0.195E-02 0.547523 0.140E-01 0.011195 0.286E-03 10369.0584
|
||
|
|
18 -279.617402 0.184E-02 0.548338 0.132E-01 0.011234 0.272E-03 10873.8614
|
||
|
|
19 -279.617927 0.182E-02 0.551812 0.130E-01 0.011318 0.270E-03 11528.6404
|
||
|
|
20 -279.617509 0.178E-02 0.548756 0.127E-01 0.011261 0.263E-03 12183.3617
|
||
|
|
21 -279.617293 0.170E-02 0.548089 0.121E-01 0.011211 0.255E-03 12240.2312
|
||
|
|
22 -279.617307 0.162E-02 0.548406 0.115E-01 0.011214 0.243E-03 12600.2365
|
||
|
|
23 -279.617271 0.155E-02 0.548456 0.110E-01 0.011202 0.232E-03 12860.9372
|
||
|
|
24 -279.616947 0.152E-02 0.546234 0.107E-01 0.011152 0.228E-03 13101.9062
|
||
|
|
25 -279.617151 0.147E-02 0.547638 0.104E-01 0.011181 0.220E-03 13336.7317
|
||
|
|
26 -279.616932 0.143E-02 0.546038 0.101E-01 0.011150 0.214E-03 13450.0310
|
||
|
|
27 -279.616763 0.139E-02 0.544659 0.983E-02 0.011125 0.207E-03 14058.6021
|
||
|
|
28 -279.616657 0.134E-02 0.543122 0.959E-02 0.011124 0.200E-03 14637.5098
|
||
|
|
29 -279.616792 0.130E-02 0.544191 0.931E-02 0.011141 0.193E-03 15165.3083
|
||
|
|
30 -279.616580 0.127E-02 0.542255 0.921E-02 0.011117 0.188E-03 15761.2057
|
||
|
|
31 -279.616732 0.124E-02 0.542969 0.893E-02 0.011146 0.184E-03 15810.0743
|
||
|
|
32 -279.616685 0.120E-02 0.542450 0.866E-02 0.011143 0.179E-03 16353.2082
|
||
|
|
33 -279.616665 0.116E-02 0.542348 0.839E-02 0.011139 0.173E-03 16589.7165
|
||
|
|
34 -279.616801 0.114E-02 0.543122 0.817E-02 0.011161 0.169E-03 17149.9067
|
||
|
|
35 -279.616701 0.111E-02 0.542323 0.797E-02 0.011148 0.165E-03 17349.8428
|
||
|
|
36 -279.616873 0.109E-02 0.543090 0.780E-02 0.011183 0.164E-03 17480.5608
|
||
|
|
37 -279.616658 0.108E-02 0.541848 0.769E-02 0.011146 0.164E-03 17667.5345
|
||
|
|
38 -279.616641 0.106E-02 0.541817 0.748E-02 0.011142 0.160E-03 17758.0476
|
||
|
|
39 -279.616463 0.104E-02 0.540607 0.739E-02 0.011116 0.158E-03 17984.5494
|
||
|
|
40 -279.616549 0.102E-02 0.541370 0.724E-02 0.011125 0.154E-03 18155.5433
|
||
|
|
41 -279.616614 0.996E-03 0.541805 0.707E-02 0.011134 0.150E-03 18593.2543
|
||
|
|
42 -279.616432 0.989E-03 0.540231 0.708E-02 0.011112 0.148E-03 19058.1216
|
||
|
|
43 -279.616404 0.966E-03 0.539852 0.692E-02 0.011113 0.145E-03 19585.3365
|
||
|
|
44 -279.616276 0.952E-03 0.539065 0.681E-02 0.011091 0.143E-03 19639.9906
|
||
|
|
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