2020-11-03 22:26:03 +01:00
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Date: 03/11/2020 15:21:54
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2020-10-26 21:58:41 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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2020-11-03 22:26:03 +01:00
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Task server running : tcp://172.28.0.231:41279
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ WALL TIME: 0.001222 s ] [ CPU TIME: 0.053478 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ WALL TIME: 0.028502 s ] [ CPU TIME: 0.054464 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ WALL TIME: 0.043436 s ] [ CPU TIME: 0.055204 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ WALL TIME: 0.063537 s ] [ CPU TIME: 0.056036 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ WALL TIME: 0.064147 s ] [ CPU TIME: 0.056484 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153883 s ] [ CPU TIME: 1.555666 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160924 s ] [ CPU TIME: 1.868184 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167432 s ] [ CPU TIME: 2.193672 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171262 s ] [ CPU TIME: 2.425865 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176158 s ] [ CPU TIME: 2.755127 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188815 s ] [ CPU TIME: 3.651759 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191829 s ] [ CPU TIME: 3.865807 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195268 s ] [ CPU TIME: 4.109994 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.198043 s ] [ CPU TIME: 4.304521 s ] <<<<< ..
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2020-10-26 21:58:41 +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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2020-11-03 22:26:03 +01:00
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C 6.000000 0.000000 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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2020-10-26 21:58:41 +01:00
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.210012 s ] [ CPU TIME: 5.159909 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.021179 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.239470 s ] [ CPU TIME: 7.267663 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.022682 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.241728 s ] [ CPU TIME: 7.428787 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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* mo_num 264
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.391458 s ] [ CPU TIME: 18.020271 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.392267 s ] [ CPU TIME: 18.077686 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.393085 s ] [ CPU TIME: 18.135586 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.434909 s ] [ CPU TIME: 21.097590 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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AO map initialized : 1019283825
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.451549 s ] [ CPU TIME: 21.880449 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.452423 s ] [ CPU TIME: 21.942335 s ] <<<<< ..
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2020-10-26 21:58:41 +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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2020-11-03 22:26:03 +01:00
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Size of AO map : 5633.37448883057 MB
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Number of AO integrals : 478282218
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cpu time : 7578.43018200000 s
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wall time : 114.611888885498 s ( x 66.1225485042931 )
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.051048 GB ] [ VIRT MEM : 11.140545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.964030 s ] [ CPU TIME: 7736.640958 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.984115 s ] [ CPU TIME: 7738.081753 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.984609 s ] [ CPU TIME: 7738.117724 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 117.592162 s ] [ CPU TIME: 7768.436540 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 117.592522 s ] [ CPU TIME: 7768.463044 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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2020-11-03 22:26:03 +01:00
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* Nuclear repulsion energy 203.8798189745396
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.066101 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.499895 s ] [ CPU TIME: 7905.445325 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.067211 GB ] [ VIRT MEM : 11.161465 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.509589 s ] [ CPU TIME: 7906.141574 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.516871 s ] [ CPU TIME: 7906.664166 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.517689 s ] [ CPU TIME: 7906.722337 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.518502 s ] [ CPU TIME: 7906.781098 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.184914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.518914 s ] [ CPU TIME: 7906.810404 s ] <<<<< ..
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2020-10-26 21:58:41 +01:00
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2020-11-03 22:26:03 +01:00
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Energy of the guess = -207.129124433699
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2020-10-26 21:58:41 +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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2020-11-03 22:26:03 +01:00
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1 -229.7945713789 -22.6654469452 0.3952305151 0.0000000000 1
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2 -230.5862277047 -0.7916563258 0.2361342087 0.0000000000 2
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3 -230.7715284233 -0.1853007186 0.0389809207 0.0000000000 3
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4 -230.7793288423 -0.0078004190 0.0086808963 0.0000000000 4
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5 -230.7796953547 -0.0003665124 0.0010829777 0.0000000000 5
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6 -230.7797019874 -0.0000066326 0.0004523693 0.0000000000 6
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7 -230.7797023470 -0.0000003596 0.0003456573 0.0000000000 7
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8 -230.7797024269 -0.0000000799 0.0003205321 0.0000000000 8
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9 -230.7797027853 -0.0000003585 0.0003414669 0.5000000000 0
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10 -230.7797028671 -0.0000000817 0.0000801771 0.2500000000 1
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11 -230.7797029111 -0.0000000440 0.0000539393 0.1250000000 0
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12 -230.7797029298 -0.0000000187 0.0000295029 0.0625000000 1
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13 -230.7797029356 -0.0000000059 0.0000143004 0.0312500000 0
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14 -230.7797029371 -0.0000000015 0.0000072976 0.0156250000 1
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15 -230.7797029374 -0.0000000003 0.0000036169 0.0078125000 0
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16 -230.7797029375 -0.0000000001 0.0000017613 0.0039062500 1
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2020-10-26 22:10:18 +01:00
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==== ================ ================ ================ ================
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2020-11-03 22:26:03 +01:00
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.. >>>>> [ RES MEM : 5.086002 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 175.469305 s ] [ CPU TIME: 10864.537109 s ] <<<<< ..
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2020-10-26 22:10:18 +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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2020-11-03 22:26:03 +01:00
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1 -11.2334498544
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2 -11.2328717237
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3 -11.2328716476
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4 -11.2316222580
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5 -11.2316221820
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|
6 -11.2310108745
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|
7 -1.1489717318
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|
8 -1.0132543397
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|
9 -1.0132541877
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|
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|
10 -0.8226525965
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|
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|
|
11 -0.8226525862
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|
12 -0.7084953356
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13 -0.6426704965
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14 -0.6175802952
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15 -0.5865782796
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16 -0.5865780733
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17 -0.5012976681
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|
18 -0.4932256763
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19 -0.4932256368
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|
20 -0.3354346150
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|
21 -0.3354340963
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22 0.1289416047
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23 0.1289419152
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24 0.1461534229
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|
|
25 0.1700034803
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26 0.1700035618
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27 0.2016833052
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|
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28 0.2016833412
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29 0.2221599636
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|
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30 0.3313595974
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31 0.3602680286
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32 0.3602680377
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33 0.3942651234
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34 0.4176125467
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|
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|
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35 0.4199327523
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|
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|
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36 0.4199327931
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37 0.4313846989
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|
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38 0.4744721982
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|
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|
|
39 0.4744722460
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|
40 0.5092924564
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|
41 0.5217644194
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|
|
|
|
42 0.5217645066
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43 0.5544563294
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44 0.5736791918
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|
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45 0.5736792158
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|
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46 0.5903612422
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|
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47 0.5903613032
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48 0.5955134776
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|
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49 0.5955135975
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|
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50 0.6247103240
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51 0.6421874660
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52 0.6421875852
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53 0.6428530595
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54 0.6435673620
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55 0.6685024663
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|
56 0.7030271013
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|
|
57 0.7274459712
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58 0.7274460428
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|
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59 0.7501939305
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|
|
60 0.7501939914
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|
|
61 0.8444457781
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|
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62 0.8607738988
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|
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63 0.8607740448
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|
|
64 0.9070050280
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|
|
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65 0.9070051060
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|
|
|
|
66 0.9539363106
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|
|
|
|
67 0.9591842289
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|
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|
|
68 0.9591842572
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69 1.0017787399
|
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|
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70 1.0097684455
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|
|
71 1.0320378473
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|
|
72 1.0320378691
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|
73 1.0840972809
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|
74 1.1232143899
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75 1.1322782006
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76 1.2140960237
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77 1.2196008848
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78 1.2196009256
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79 1.2296034317
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80 1.2296035225
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81 1.2956578023
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|
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|
82 1.2956579246
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83 1.3137102405
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|
|
84 1.3137102804
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|
|
|
|
85 1.3143581402
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|
|
|
86 1.3799845613
|
|
|
|
|
87 1.3799846363
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|
|
|
|
88 1.4827832010
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|
|
|
|
89 1.4945095895
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|
|
|
|
90 1.5108958785
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|
|
|
|
91 1.5108959298
|
|
|
|
|
92 1.5114058027
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|
|
|
|
93 1.5114058410
|
|
|
|
|
94 1.5134965029
|
|
|
|
|
95 1.5134966004
|
|
|
|
|
96 1.5937466314
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|
|
|
|
97 1.5937467521
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|
|
|
|
98 1.6068781873
|
|
|
|
|
99 1.6068781908
|
|
|
|
|
100 1.6189109785
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|
|
|
|
101 1.6189111300
|
|
|
|
|
102 1.6237025544
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|
|
|
|
103 1.7325520332
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|
|
|
|
104 1.7325521917
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|
|
|
|
105 1.7419734108
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|
|
|
|
106 1.7689422430
|
|
|
|
|
107 1.8120237423
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|
|
|
|
108 1.8926505944
|
|
|
|
|
109 2.0907255206
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|
|
|
|
110 2.1879398515
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|
|
|
|
111 2.1879398793
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|
|
|
|
112 2.2251340474
|
|
|
|
|
113 2.2956933509
|
|
|
|
|
114 2.2956934105
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|
|
|
|
115 2.3340617397
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|
|
|
116 2.3558637764
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|
|
|
|
117 2.4444034358
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|
|
|
|
118 2.4444035815
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|
|
|
|
119 2.4661073357
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|
|
|
|
120 2.4769257867
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|
|
|
|
121 2.4769258341
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|
|
|
|
122 2.5395334568
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|
|
|
|
123 2.5395335832
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|
|
|
|
124 2.6056303343
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|
|
|
|
125 2.6633194619
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|
|
|
|
126 2.7422779476
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|
|
|
|
127 2.7422780261
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|
|
|
|
128 2.7751156750
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|
|
|
|
129 2.7751158686
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|
|
|
|
130 2.7988456802
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|
|
|
|
131 2.8471635063
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|
|
|
|
132 2.9103193346
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|
|
|
|
133 2.9103193685
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|
|
|
|
134 2.9354154675
|
|
|
|
|
135 2.9518408312
|
|
|
|
|
136 2.9518408921
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|
|
|
|
137 2.9912482658
|
|
|
|
|
138 3.0074054897
|
|
|
|
|
139 3.0074056003
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|
|
|
|
140 3.0301715271
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|
|
|
|
141 3.0301716075
|
|
|
|
|
142 3.0642160503
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|
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|
|
143 3.0642162688
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|
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|
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144 3.0836918469
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|
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|
|
145 3.1079229093
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|
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|
|
146 3.1649185503
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|
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|
|
147 3.1649186261
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|
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|
|
148 3.2285966169
|
|
|
|
|
149 3.2286826677
|
|
|
|
|
150 3.2286827699
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|
|
151 3.3015165609
|
|
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|
|
152 3.3015166411
|
|
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|
153 3.3240643171
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154 3.3240643676
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155 3.3434286115
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156 3.3794342193
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|
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157 3.3794343469
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158 3.3856556402
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159 3.3856557303
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160 3.3894361836
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161 3.4112437364
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162 3.4112437549
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163 3.4299393422
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164 3.4427976790
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165 3.4427977241
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166 3.4542239401
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167 3.4578244657
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168 3.5056771885
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169 3.6139545291
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170 3.6139546134
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171 3.6186614844
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172 3.6630029652
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173 3.6699414488
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174 3.6699416074
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175 3.6913787020
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176 3.6913788058
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177 3.7126297081
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178 3.7126297825
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179 3.7147026253
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180 3.7147026872
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181 3.7773839755
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182 3.9102346534
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183 3.9102346827
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184 3.9191659591
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185 3.9258784531
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186 4.0614158706
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187 4.0662108724
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188 4.1052190587
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189 4.1052191276
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190 4.1119916656
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191 4.1119916737
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192 4.1182068739
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193 4.1295521711
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194 4.1393003139
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195 4.1393004089
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196 4.1399502799
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197 4.1741867854
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198 4.1741867886
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199 4.1842037684
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200 4.2103275028
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201 4.2103276318
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202 4.3327411212
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203 4.3327411574
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204 4.3790350941
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205 4.4210380059
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206 4.4314295955
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207 4.4314297022
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208 4.4683880326
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209 4.4683881581
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210 4.4929690085
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211 4.5010342271
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212 4.5148195363
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213 4.5421004769
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214 4.5421004915
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215 4.5786738344
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216 4.6696021840
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217 4.6696022868
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218 4.6776986730
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219 4.6776987759
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220 4.6813939496
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221 4.6813939557
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222 4.6876557571
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223 4.6876558212
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224 4.8898347928
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225 4.9028885193
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226 4.9028885726
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227 5.0012873930
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228 5.0682853333
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229 5.0692219120
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230 5.0692219131
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231 5.1142309056
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232 5.1142309392
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233 5.1269318979
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234 5.1269320688
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235 5.1801755895
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236 5.2731650460
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237 5.3284716287
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238 5.3790353429
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239 5.3834976277
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240 5.3834978275
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241 5.3882831872
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242 5.4281986479
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243 5.4281987004
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244 5.5410379789
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245 5.5410380638
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246 5.7460833144
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247 5.7460833438
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248 5.8263885795
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249 6.0814802634
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250 6.0814802688
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251 6.1055731090
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252 6.2798025629
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253 6.2798026402
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254 6.3781513005
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255 6.5298509102
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256 6.5298509340
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257 6.8710328340
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258 7.3493880341
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259 9.4661543343
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260 13.1055579714
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261 13.1055581011
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262 13.6327598910
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263 13.6327599828
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264 16.2678475625
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2020-10-26 22:10:18 +01:00
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|
======== ================
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2020-11-03 22:26:03 +01:00
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|
|
.. >>>>> [ RES MEM : 5.086624 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
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|
|
.. >>>>> [ WALL TIME: 175.493027 s ] [ CPU TIME: 10866.241130 s ] <<<<< ..
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2020-10-26 22:10:18 +01:00
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2020-11-03 22:26:03 +01:00
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* SCF energy -230.7797029374861
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2020-10-26 22:10:18 +01:00
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2020-11-03 22:26:03 +01:00
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|
|
.. >>>>> [ RES MEM : 5.086632 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
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|
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.. >>>>> [ WALL TIME: 175.986903 s ] [ CPU TIME: 10894.762006 s ] <<<<< ..
|
2020-10-26 22:10:18 +01:00
|
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|
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2020-11-03 22:26:03 +01:00
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Wall time: 0:03:02
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2020-10-26 22:10:18 +01:00
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