1085 lines
74 KiB
Plaintext
1085 lines
74 KiB
Plaintext
Master : irene4499
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Slaves : irene4926,irene4932,irene4930,irene4941,irene4942,irene4945,irene4931,irene4500,irene4944
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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 furan_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 24/06/2021 22:35:04
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : furan_opt
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Task server running : tcp://10.131.2.178:41379
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042938 s ] <<<<< ..
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* mo_num 90
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MO map initialized: 8386560
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018562 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089429 s ] [ CPU TIME: 0.262780 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093332 s ] [ CPU TIME: 0.755424 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 : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161819 s ] [ CPU TIME: 9.453096 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216863 s ] [ CPU TIME: 16.444030 s ] <<<<< ..
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AO map initialized : 10399080
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019077 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220990 s ] [ CPU TIME: 16.964734 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019077 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221731 s ] [ CPU TIME: 17.059035 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.225367 s ] [ CPU TIME: 17.504257 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226075 s ] [ CPU TIME: 17.594031 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019192 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.309447 s ] [ CPU TIME: 28.117720 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.313742 s ] [ CPU TIME: 28.622802 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.315098 s ] [ CPU TIME: 28.793101 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.318747 s ] [ CPU TIME: 29.251184 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.396292 s ] [ CPU TIME: 34.699295 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.398806 s ] [ CPU TIME: 35.021379 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.410691 s ] [ CPU TIME: 36.531680 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.414086 s ] [ CPU TIME: 36.960854 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022221 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.417206 s ] [ CPU TIME: 37.359511 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 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0737 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 64.6799888610840 MB
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Number of AO integrals : 5467665
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cpu time : 238.723691000000 s
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wall time : 2.11591291427612 s ( x 112.823022814089 )
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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 : 0.112026 GB ] [ VIRT MEM : 8.937859 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.372113 s ] [ CPU TIME: 260.189465 s ] <<<<< ..
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Read mo_coef
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Buffers : 25.31765 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.626488 GB ] [ VIRT MEM : 10.717815 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.466226 s ] [ CPU TIME: 269.680911 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.626488 GB ] [ VIRT MEM : 10.717815 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.466941 s ] [ CPU TIME: 269.776028 s ] <<<<< ..
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38.94737 % in 2.41700410842896 s 159.969722747803 MB
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Molecular integrals provided:
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Size of MO map 159.969722747803 MB
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Number of MO integrals: 8386557
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cpu time : 290.854878000000 s
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wall time : 3.07310509681702 s ( x 94.6452753279588 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.614262 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.409428 s ] [ CPU TIME: 546.502079 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.614262 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.410702 s ] [ CPU TIME: 546.664533 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.614464 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.543504 s ] [ CPU TIME: 563.531183 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.614464 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.544273 s ] [ CPU TIME: 563.629344 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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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 : 5.621609 GB ] [ VIRT MEM : 14.477852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 359.151188 s ] [ CPU TIME: 4162.812335 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.170790 s ] [ CPU TIME: 5158.458906 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.171464 s ] [ CPU TIME: 5158.459199 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.172119 s ] [ CPU TIME: 5158.459463 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2784680
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* Number of unique beta determinants 2783683
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.101852 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.509697 s ] [ CPU TIME: 9766.935187 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.101852 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.518218 s ] [ CPU TIME: 9768.021817 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.101875 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.520102 s ] [ CPU TIME: 9768.260031 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.112247 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.686034 s ] [ CPU TIME: 9789.245088 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.112247 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.736249 s ] [ CPU TIME: 9795.625926 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.114281 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.820347 s ] [ CPU TIME: 9806.366362 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 : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4025.642665 s ] [ CPU TIME: 14748.591186 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4025.642842 s ] [ CPU TIME: 14748.591330 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297632074
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4025.659013 s ] [ CPU TIME: 14748.591723 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.251282 GB ] [ VIRT MEM : 34.488796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4029.517899 s ] [ CPU TIME: 14777.394485 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.251747 GB ] [ VIRT MEM : 34.488930 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4029.898135 s ] [ CPU TIME: 14817.565991 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701309 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.723064 s ] [ CPU TIME: 14971.248731 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701309 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.752781 s ] [ CPU TIME: 14971.249202 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.773835 s ] [ CPU TIME: 14971.249563 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.814826 s ] [ CPU TIME: 14971.249919 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.831832 s ] [ CPU TIME: 14971.250247 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.844826 s ] [ CPU TIME: 14971.250616 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.866594 s ] [ CPU TIME: 14971.251090 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.877258 s ] [ CPU TIME: 14971.251445 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.906896 s ] [ CPU TIME: 14974.836007 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.911918 s ] [ CPU TIME: 14975.478003 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4046.919080 s ] [ CPU TIME: 14976.385044 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.227600 GB ] [ VIRT MEM : 39.442116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4047.722994 s ] [ CPU TIME: 14998.061270 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4048.602033 s ] [ CPU TIME: 15110.448260 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4048.652153 s ] [ CPU TIME: 15116.815495 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4048.716051 s ] [ CPU TIME: 15124.929881 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4048.716338 s ] [ CPU TIME: 15124.968688 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 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 132.1167451776564
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -229.3897815452 0.001217 0.830E-07
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1 -229.3897818179 0.001218 0.304E-07
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2 -229.3897819451 0.001218 0.125E-07
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3 -229.3897819933 0.001218 0.327E-08
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4 -229.3897820062 0.001218 0.879E-09
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5 -229.3897820096 0.001219 0.133E-09
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6 -229.3897820101 0.001219 0.316E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 102.417313 GB ] [ VIRT MEM : 143.808270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28364.587082 s ] [ CPU TIME: 47303.637386 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.292336 GB ] [ VIRT MEM : 40.680809 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28369.206054 s ] [ CPU TIME: 47308.253173 s ] <<<<< ..
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* Energy of state 1 -229.3897820101290
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* S^2 of state 1 0.1218588936348935E-02
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* Saved determinants 83886080
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 26.159801 GB ] [ VIRT MEM : 37.554825 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28980.671427 s ] [ CPU TIME: 51280.193185 s ] <<<<< ..
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* Number of generators 83885693
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 29.556583 GB ] [ VIRT MEM : 40.898563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28984.301663 s ] [ CPU TIME: 51283.276469 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 30.186253 GB ] [ VIRT MEM : 41.524055 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28985.197309 s ] [ CPU TIME: 51396.863636 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 30.186268 GB ] [ VIRT MEM : 41.524055 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28985.214333 s ] [ CPU TIME: 51397.901502 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.193897 GB ] [ VIRT MEM : 41.517357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29036.177469 s ] [ CPU TIME: 51951.522930 s ] <<<<< ..
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* Number of selectors 83885693
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 41.454121 GB ] [ VIRT MEM : 52.768848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29042.196360 s ] [ CPU TIME: 51983.627758 s ] <<<<< ..
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* Number of core MOs 5
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* pt2_n_tasks_max 638
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* PT2 Energy denominator -229.3897820101290
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.. >>>>> [ RES MEM : 49.275982 GB ] [ VIRT MEM : 60.586082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29115.539667 s ] [ CPU TIME: 59219.179069 s ] <<<<< ..
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* Number of generators 83885693
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 49.275982 GB ] [ VIRT MEM : 60.586082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29117.312690 s ] [ CPU TIME: 59220.951859 s ] <<<<< ..
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* Number of selectors 83885693
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* pt2_n_tasks_max 638
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* Number of tasks 84371903
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* Number of fragmented tasks 10604
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* Number of threads for PT2 128
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* Memory (Gb) 41.23303286027163
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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* Number of active MOs 85
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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|
72 73 74 75 76 77
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|
78 79 80 81 82 83
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84 85 86 87 88 89
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|
90
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* Number of virtual MOs 0
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 72.968685 GB ] [ VIRT MEM : 104.897278 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29354.654964 s ] [ CPU TIME: 64908.826538 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
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.. >>>>> [ RES MEM : 96.917755 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29364.640896 s ] [ CPU TIME: 66074.682560 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
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.. >>>>> [ RES MEM : 96.934875 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29364.643446 s ] [ CPU TIME: 66075.012866 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_max ] <<<<< ..
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.. >>>>> [ RES MEM : 97.006378 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29364.654264 s ] [ CPU TIME: 66076.395674 s ] <<<<< ..
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.. >>>>> [ IO READ: seniority_max ] <<<<< ..
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.. >>>>> [ RES MEM : 97.023247 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 29364.656808 s ] [ CPU TIME: 66076.723870 s ] <<<<< ..
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3 -229.407366 0.214E-02 0.161191 0.217E-01 0.002042 0.221E-03 7126.7046
|
|
4 -229.406357 0.181E-02 0.149177 0.196E-01 0.001960 0.173E-03 8341.9104
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|
5 -229.405088 0.193E-02 0.135218 0.210E-01 0.001845 0.180E-03 9471.4864
|
|
6 -229.404477 0.168E-02 0.128802 0.182E-01 0.001786 0.158E-03 10557.5701
|
|
7 -229.404600 0.141E-02 0.129851 0.153E-01 0.001804 0.133E-03 11399.4137
|
|
8 -229.404945 0.127E-02 0.131517 0.133E-01 0.001858 0.128E-03 12411.8235
|
|
9 -229.404819 0.112E-02 0.130780 0.117E-01 0.001840 0.114E-03 13199.7599
|
|
10 -229.404500 0.105E-02 0.127873 0.108E-01 0.001804 0.108E-03 13315.7959
|
|
11 -229.404234 0.986E-03 0.125342 0.101E-01 0.001775 0.102E-03 13474.0344
|
|
12 -229.404449 0.925E-03 0.126795 0.932E-02 0.001804 0.975E-04 13970.2408
|
|
13 -229.404596 0.862E-03 0.127743 0.862E-02 0.001824 0.918E-04 14119.5224
|
|
14 -229.404658 0.799E-03 0.128295 0.798E-02 0.001832 0.853E-04 14663.4422
|
|
15 -229.404984 0.814E-03 0.131821 0.823E-02 0.001864 0.859E-04 14889.8781
|
|
16 -229.404930 0.762E-03 0.131566 0.770E-02 0.001855 0.808E-04 14947.9199
|
|
17 -229.404744 0.739E-03 0.129587 0.749E-02 0.001837 0.780E-04 15123.4752
|
|
18 -229.404909 0.716E-03 0.131368 0.728E-02 0.001852 0.750E-04 15478.7123
|
|
19 -229.404712 0.706E-03 0.129652 0.710E-02 0.001829 0.745E-04 15951.3455
|
|
20 -229.404804 0.675E-03 0.130456 0.678E-02 0.001840 0.713E-04 16621.8649
|
|
21 -229.404659 0.659E-03 0.128901 0.663E-02 0.001825 0.693E-04 16692.2851
|
|
22 -229.404598 0.631E-03 0.128653 0.633E-02 0.001815 0.669E-04 16839.4058
|
|
23 -229.404579 0.602E-03 0.128351 0.605E-02 0.001814 0.639E-04 16964.4074
|
|
24 -229.404550 0.577E-03 0.127874 0.581E-02 0.001814 0.611E-04 17222.6726
|
|
25 -229.404594 0.555E-03 0.128615 0.562E-02 0.001815 0.586E-04 17389.6607
|
|
26 -229.404548 0.535E-03 0.127957 0.544E-02 0.001813 0.564E-04 17542.6716
|
|
27 -229.404574 0.515E-03 0.128153 0.523E-02 0.001816 0.543E-04 18035.8853
|
|
28 -229.404534 0.498E-03 0.127555 0.508E-02 0.001814 0.524E-04 18454.4341
|
|
29 -229.404622 0.489E-03 0.128528 0.499E-02 0.001821 0.511E-04 18860.9457
|
|
30 -229.404522 0.483E-03 0.127631 0.491E-02 0.001809 0.508E-04 19273.7188
|
|
31 -229.404630 0.479E-03 0.128472 0.482E-02 0.001822 0.510E-04 19367.4194
|
|
32 -229.404703 0.470E-03 0.129081 0.470E-02 0.001831 0.502E-04 19804.1570
|
|
33 -229.404637 0.460E-03 0.128419 0.461E-02 0.001824 0.491E-04 19898.6853
|
|
34 -229.404779 0.469E-03 0.129747 0.466E-02 0.001841 0.505E-04 20323.7053
|
|
35 -229.404712 0.460E-03 0.129017 0.459E-02 0.001834 0.494E-04 20465.3125
|
|
36 -229.404694 0.447E-03 0.128670 0.447E-02 0.001834 0.480E-04 20580.8099
|
|
37 -229.404637 0.439E-03 0.128057 0.439E-02 0.001828 0.470E-04 20774.8802
|
|
38 -229.404648 0.427E-03 0.128257 0.428E-02 0.001829 0.457E-04 20892.2540
|
|
39 -229.404608 0.418E-03 0.127882 0.419E-02 0.001824 0.448E-04 20930.0434
|
|
40 -229.404491 0.424E-03 0.126695 0.425E-02 0.001813 0.452E-04 21084.8253
|
|
41 -229.404500 0.414E-03 0.126637 0.415E-02 0.001815 0.442E-04 21310.8250
|
|
42 -229.404544 0.406E-03 0.126922 0.406E-02 0.001821 0.436E-04 21536.2086
|
|
43 -229.404532 0.396E-03 0.126939 0.396E-02 0.001818 0.426E-04 21838.1591
|
|
44 -229.404514 0.387E-03 0.126876 0.387E-02 0.001816 0.417E-04 21900.0695
|
|
45 -229.404567 0.383E-03 0.127147 0.379E-02 0.001825 0.417E-04 22068.3323
|
|
46 -229.404575 0.374E-03 0.127231 0.371E-02 0.001826 0.408E-04 22197.2372
|
|
47 -229.404694 0.385E-03 0.128284 0.378E-02 0.001839 0.422E-04 22334.4753
|
|
48 -229.404636 0.381E-03 0.127654 0.376E-02 0.001834 0.416E-04 22417.4154
|
|
49 -229.404735 0.386E-03 0.128497 0.377E-02 0.001846 0.423E-04 22521.9605
|
|
50 -229.404806 0.385E-03 0.129259 0.378E-02 0.001852 0.420E-04 22638.5655
|
|
51 -229.404812 0.378E-03 0.129604 0.372E-02 0.001850 0.412E-04 22779.8274
|
|
52 -229.404782 0.372E-03 0.129271 0.366E-02 0.001847 0.405E-04 22886.0207
|
|
53 -229.404724 0.369E-03 0.128731 0.363E-02 0.001840 0.403E-04 22980.8208
|
|
54 -229.404748 0.363E-03 0.128944 0.357E-02 0.001843 0.396E-04 23057.7951
|
|
55 -229.404734 0.357E-03 0.128718 0.351E-02 0.001843 0.389E-04 23137.9061
|
|
56 -229.404775 0.353E-03 0.128919 0.345E-02 0.001850 0.388E-04 23262.7889
|
|
58 -229.404679 0.347E-03 0.128042 0.339E-02 0.001839 0.383E-04 23371.0962
|
|
59 -229.404768 0.353E-03 0.129097 0.350E-02 0.001848 0.388E-04 23421.9678
|
|
60 -229.404760 0.347E-03 0.129171 0.344E-02 0.001846 0.383E-04 23498.5517
|
|
61 -229.404818 0.346E-03 0.129622 0.341E-02 0.001853 0.384E-04 23608.1515
|
|
62 -229.404831 0.341E-03 0.129701 0.336E-02 0.001855 0.378E-04 23691.8107
|
|
63 -229.404849 0.336E-03 0.129845 0.331E-02 0.001858 0.373E-04 23783.7675
|
|
64 -229.404871 0.331E-03 0.130030 0.326E-02 0.001860 0.368E-04 23859.3092
|
|
67 -229.404822 0.327E-03 0.129522 0.320E-02 0.001855 0.364E-04 24018.4157
|
|
68 -229.404774 0.325E-03 0.129056 0.318E-02 0.001850 0.362E-04 24053.6507
|
|
69 -229.404745 0.322E-03 0.128876 0.314E-02 0.001845 0.360E-04 24214.2466
|
|
71 -229.404858 0.325E-03 0.129736 0.313E-02 0.001860 0.366E-04 24380.0728
|
|
72 -229.404853 0.320E-03 0.129750 0.309E-02 0.001859 0.362E-04 24441.2736
|
|
73 -229.404864 0.316E-03 0.129735 0.305E-02 0.001861 0.357E-04 24469.4283
|
|
74 -229.404802 0.318E-03 0.129096 0.308E-02 0.001855 0.358E-04 24568.5637
|
|
75 -229.404731 0.321E-03 0.128407 0.311E-02 0.001847 0.361E-04 24650.1800
|
|
76 -229.404783 0.321E-03 0.128998 0.313E-02 0.001852 0.358E-04 24759.3567
|
|
77 -229.404769 0.317E-03 0.128849 0.309E-02 0.001850 0.354E-04 24886.1636
|
|
78 -229.404786 0.314E-03 0.128931 0.305E-02 0.001853 0.351E-04 24921.7740
|
|
79 -229.404768 0.310E-03 0.128717 0.302E-02 0.001851 0.347E-04 25000.8411
|
|
80 -229.404796 0.308E-03 0.128950 0.299E-02 0.001854 0.344E-04 25115.6069
|
|
81 -229.404799 0.304E-03 0.128987 0.295E-02 0.001855 0.339E-04 25199.3062
|
|
82 -229.404842 0.304E-03 0.129377 0.295E-02 0.001860 0.339E-04 25275.9867
|
|
84 -229.404787 0.299E-03 0.128776 0.291E-02 0.001854 0.333E-04 25420.8087
|
|
85 -229.404812 0.297E-03 0.129035 0.289E-02 0.001857 0.330E-04 25520.0763
|
|
86 -229.404776 0.295E-03 0.128676 0.288E-02 0.001853 0.329E-04 25643.6213
|
|
87 -229.404747 0.293E-03 0.128327 0.286E-02 0.001851 0.326E-04 25697.5773
|
|
88 -229.404732 0.290E-03 0.128144 0.284E-02 0.001850 0.322E-04 25780.6735
|
|
89 -229.404722 0.287E-03 0.128028 0.281E-02 0.001849 0.319E-04 25832.4223
|
|
90 -229.404745 0.285E-03 0.128311 0.279E-02 0.001850 0.316E-04 25872.7330
|
|
91 -229.404752 0.282E-03 0.128333 0.276E-02 0.001852 0.312E-04 26023.0096
|
|
92 -229.404796 0.282E-03 0.128721 0.276E-02 0.001857 0.313E-04 26053.8546
|
|
93 -229.404825 0.281E-03 0.128931 0.274E-02 0.001860 0.312E-04 26192.6890
|
|
94 -229.404843 0.278E-03 0.129096 0.271E-02 0.001863 0.309E-04 26223.2979
|
|
95 -229.404849 0.275E-03 0.129168 0.268E-02 0.001863 0.306E-04 26291.2461
|
|
96 -229.404830 0.273E-03 0.128940 0.267E-02 0.001862 0.303E-04 26394.7626
|
|
97 -229.404844 0.271E-03 0.129081 0.264E-02 0.001863 0.300E-04 26496.4939
|
|
98 -229.404844 0.268E-03 0.129049 0.261E-02 0.001863 0.297E-04 26541.3476
|
|
100 -229.404790 0.266E-03 0.128523 0.259E-02 0.001857 0.295E-04 26581.7736
|
|
101 -229.404790 0.263E-03 0.128541 0.256E-02 0.001857 0.292E-04 26651.7733
|
|
103 -229.404838 0.261E-03 0.128898 0.254E-02 0.001864 0.291E-04 26774.8727
|
|
104 -229.404818 0.259E-03 0.128744 0.252E-02 0.001862 0.289E-04 26911.7825
|
|
105 -229.404812 0.257E-03 0.128620 0.250E-02 0.001862 0.286E-04 27024.5112
|
|
109 -229.404841 0.251E-03 0.128942 0.245E-02 0.001865 0.279E-04 27150.0776
|
|
110 -229.404825 0.249E-03 0.128766 0.244E-02 0.001863 0.277E-04 27215.7175
|
|
111 -229.404794 0.249E-03 0.128509 0.242E-02 0.001859 0.277E-04 27288.1631
|
|
112 -229.404762 0.249E-03 0.128257 0.242E-02 0.001855 0.277E-04 27369.4741
|
|
113 -229.404794 0.249E-03 0.128538 0.241E-02 0.001859 0.277E-04 27467.1715
|
|
114 -229.404833 0.249E-03 0.129058 0.245E-02 0.001862 0.276E-04 27572.9603
|
|
115 -229.404814 0.248E-03 0.128878 0.243E-02 0.001859 0.275E-04 27644.8598
|
|
118 -229.404823 0.244E-03 0.128954 0.240E-02 0.001860 0.270E-04 27732.9494
|
|
120 -229.404814 0.242E-03 0.128841 0.237E-02 0.001860 0.268E-04 27897.2305
|
|
122 -229.404800 0.241E-03 0.128785 0.237E-02 0.001857 0.266E-04 27997.8954
|
|
123 -229.404816 0.239E-03 0.128906 0.235E-02 0.001859 0.265E-04 28093.4789
|
|
124 -229.404808 0.238E-03 0.128793 0.233E-02 0.001859 0.263E-04 28273.3355
|
|
125 -229.404836 0.237E-03 0.129096 0.234E-02 0.001862 0.262E-04 28348.9416
|
|
126 -229.404845 0.236E-03 0.129183 0.232E-02 0.001863 0.260E-04 28464.2312
|
|
128 -229.404850 0.232E-03 0.129163 0.228E-02 0.001864 0.256E-04 28643.1844
|
|
129 -229.404839 0.231E-03 0.129030 0.227E-02 0.001863 0.255E-04 28669.1312
|
|
131 -229.404827 0.227E-03 0.128867 0.224E-02 0.001862 0.251E-04 28711.7076
|
|
132 -229.404840 0.226E-03 0.128959 0.222E-02 0.001864 0.250E-04 28814.4759
|
|
134 -229.404824 0.223E-03 0.128772 0.220E-02 0.001862 0.246E-04 28883.5686
|
|
136 -229.404816 0.220E-03 0.128750 0.216E-02 0.001861 0.243E-04 29031.8815
|
|
137 -229.404804 0.218E-03 0.128651 0.215E-02 0.001859 0.241E-04 29149.6426
|
|
138 -229.404818 0.217E-03 0.128785 0.214E-02 0.001861 0.240E-04 29264.1676
|
|
141 -229.404833 0.213E-03 0.128821 0.209E-02 0.001864 0.236E-04 29346.0288
|
|
142 -229.404828 0.211E-03 0.128760 0.208E-02 0.001863 0.234E-04 29426.6819
|
|
143 -229.404832 0.210E-03 0.128783 0.206E-02 0.001864 0.233E-04 29535.0224
|
|
145 -229.404870 0.209E-03 0.129068 0.206E-02 0.001869 0.233E-04 29616.4894
|
|
146 -229.404867 0.208E-03 0.129020 0.204E-02 0.001870 0.231E-04 29698.2193
|
|
147 -229.404864 0.207E-03 0.129008 0.203E-02 0.001869 0.230E-04 29788.3262
|
|
148 -229.404857 0.205E-03 0.128916 0.202E-02 0.001869 0.228E-04 29867.1917
|
|
149 -229.404823 0.207E-03 0.128592 0.203E-02 0.001865 0.230E-04 29894.7762
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|
150 -229.404845 0.206E-03 0.128881 0.204E-02 0.001866 0.229E-04 29969.5022
|
|
151 -229.404848 0.205E-03 0.128915 0.202E-02 0.001867 0.227E-04 30054.5770
|
|
152 -229.404885 0.207E-03 0.129261 0.204E-02 0.001871 0.229E-04 30147.3724
|
|
153 -229.404891 0.206E-03 0.129356 0.203E-02 0.001871 0.228E-04 30254.1778
|
|
154 -229.404869 0.206E-03 0.129141 0.203E-02 0.001869 0.227E-04 30315.9289
|
|
155 -229.404870 0.204E-03 0.129101 0.201E-02 0.001869 0.226E-04 30502.0092
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|
156 -229.404851 0.204E-03 0.128949 0.201E-02 0.001867 0.226E-04 30505.0341
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