2020-11-10 10:07:46 +01:00
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Date: 10/11/2020 10:00:11
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2020-11-05 11:14:40 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyrazine
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2020-11-10 10:07:46 +01:00
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Task server running : tcp://172.28.1.81:41279
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.008987 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000726 s ] [ CPU TIME: 0.013861 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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* mo_num 104
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Read mo_coef
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011250 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111619 s ] [ CPU TIME: 5.837005 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207188 s ] [ CPU TIME: 12.598480 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011837 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211228 s ] [ CPU TIME: 12.848233 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011879 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215238 s ] [ CPU TIME: 13.092491 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011887 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.218545 s ] [ CPU TIME: 13.310127 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.252680 s ] [ CPU TIME: 15.689130 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253828 s ] [ CPU TIME: 15.770224 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.012081 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.256337 s ] [ CPU TIME: 15.945996 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.258823 s ] [ CPU TIME: 16.120535 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.261601 s ] [ CPU TIME: 16.313715 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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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 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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================ ============ ============ ============ ============
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2020-11-10 10:07:46 +01:00
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* mo_label Natural
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.278487 s ] [ CPU TIME: 17.495241 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.279777 s ] [ CPU TIME: 17.585248 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.280564 s ] [ CPU TIME: 17.640241 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.014900 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.284613 s ] [ CPU TIME: 17.922916 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.291262 s ] [ CPU TIME: 18.379504 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.291603 s ] [ CPU TIME: 18.403247 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820443771775
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.292911 s ] [ CPU TIME: 18.494016 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.294035 s ] [ CPU TIME: 18.572226 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.295683 s ] [ CPU TIME: 18.686879 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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AO map initialized : 18638565
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.297159 s ] [ CPU TIME: 18.789696 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.297979 s ] [ CPU TIME: 18.846878 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.418842315674 MB
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Number of AO integrals : 9711827
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2020-11-10 10:07:46 +01:00
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cpu time : 349.234772000000 s
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wall time : 5.59250211715698 s ( x 62.4469628591822 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.165295 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.930901 s ] [ CPU TIME: 370.958687 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.934762 s ] [ CPU TIME: 371.225654 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.935542 s ] [ CPU TIME: 371.281386 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.936292 s ] [ CPU TIME: 371.335068 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.940300 s ] [ CPU TIME: 371.599827 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.941699 s ] [ CPU TIME: 371.698655 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.942441 s ] [ CPU TIME: 371.751048 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.943179 s ] [ CPU TIME: 371.803089 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.943590 s ] [ CPU TIME: 371.831921 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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Energy of the guess = -262.703010944997
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2020-11-05 11:14:40 +01:00
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==== ================ ================ ================ ================
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N Energy Energy diff DIIS error Level shift
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==== ================ ================ ================ ================
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2020-11-10 10:07:46 +01:00
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1 -262.7030109450 -0.0000000000 0.0000001463 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.168201 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.988346 s ] [ CPU TIME: 375.031933 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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==== ================ ================ ================ ================
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.169956 GB ] [ VIRT MEM : 5.438850 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.116018 s ] [ CPU TIME: 383.554222 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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MOs are now **Canonical**
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Eigenvalues
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-----------
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======== ================
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2020-11-10 10:07:46 +01:00
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1 -15.5950841990
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2 -15.5950630204
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3 -11.2871365673
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4 -11.2870969200
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5 -11.2859250433
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6 -11.2859152788
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7 -1.3085040758
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8 -1.2204500800
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9 -1.0540882665
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10 -0.9024940345
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11 -0.8878053045
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12 -0.7263121712
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13 -0.7020094593
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14 -0.6764771914
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15 -0.6089187869
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16 -0.5724000631
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17 -0.5485129547
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18 -0.4987223423
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19 -0.4326781271
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20 -0.4091970842
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21 -0.3577833549
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22 0.0927443286
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23 0.1216705721
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24 0.1957464933
|
|
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25 0.2089398273
|
|
|
|
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26 0.2424194161
|
|
|
|
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27 0.2471508106
|
|
|
|
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28 0.3306657759
|
|
|
|
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29 0.3320740342
|
|
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|
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30 0.4341341399
|
|
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31 0.4590972407
|
|
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32 0.4636990017
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|
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33 0.5785536963
|
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34 0.6078428457
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35 0.6327495382
|
|
|
|
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36 0.6408453045
|
|
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37 0.6550976338
|
|
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|
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38 0.7007492109
|
|
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39 0.7030937799
|
|
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|
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40 0.7097068691
|
|
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41 0.7498893046
|
|
|
|
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42 0.7717211956
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|
|
|
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43 0.7783767337
|
|
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|
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44 0.8018308558
|
|
|
|
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45 0.8582236161
|
|
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|
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46 0.9112357891
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|
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|
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47 0.9381628970
|
|
|
|
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48 0.9538534506
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|
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49 0.9781890251
|
|
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50 1.0721947945
|
|
|
|
|
51 1.0738058989
|
|
|
|
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52 1.0769261831
|
|
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|
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53 1.1037956244
|
|
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54 1.1095557808
|
|
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55 1.1443336349
|
|
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56 1.1667959975
|
|
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57 1.1829247717
|
|
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58 1.1930358730
|
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59 1.2575894520
|
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60 1.2757183353
|
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61 1.3198525112
|
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62 1.3797093373
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63 1.3963368603
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|
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64 1.4129546561
|
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65 1.4279483393
|
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66 1.5219426150
|
|
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67 1.5835624430
|
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68 1.6268184874
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69 1.7427144363
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70 1.8067847158
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71 1.8222285148
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72 1.8252943009
|
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73 1.8413402439
|
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74 1.8879348737
|
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|
75 1.9060700224
|
|
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76 1.9157660589
|
|
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77 1.9177801933
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|
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|
78 1.9618326880
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|
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79 1.9716490954
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|
80 2.0262550870
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|
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|
81 2.1092051445
|
|
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|
82 2.1240967659
|
|
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83 2.2095638343
|
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84 2.2313782220
|
|
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|
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85 2.2612677777
|
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86 2.2781352871
|
|
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|
87 2.3474949700
|
|
|
|
|
88 2.4476313197
|
|
|
|
|
89 2.4706952760
|
|
|
|
|
90 2.5276077931
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|
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|
91 2.5387660873
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|
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|
92 2.5488935803
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|
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93 2.6997824938
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94 2.8179050946
|
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95 2.8514477401
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96 2.8562876245
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97 2.8771196939
|
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98 2.8988501526
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99 3.1315069451
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|
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100 3.1766624961
|
|
|
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|
101 3.2041387597
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|
|
|
|
102 3.2359888924
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|
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|
103 3.3252468940
|
|
|
|
|
104 3.7732923239
|
2020-11-05 11:14:40 +01:00
|
|
|
======== ================
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 0.171856 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6.122637 s ] [ CPU TIME: 384.018657 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* SCF energy -262.7030109449970
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 0.172337 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
|
|
|
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|
.. >>>>> [ WALL TIME: 6.262619 s ] [ CPU TIME: 393.184157 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
Wall time: 0:00:08
|
2020-11-05 11:14:40 +01:00
|
|
|
|
