375 lines
14 KiB
Plaintext
375 lines
14 KiB
Plaintext
Date: 11/05/2021 17:27:31
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : benzene
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Task server running : tcp://10.131.12.49:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053364 s ] [ CPU TIME: 0.031117 s ] <<<<< ..
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* mo_num 114
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.374700 s ] [ CPU TIME: 24.198488 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.375538 s ] [ CPU TIME: 24.198780 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.481192 s ] [ CPU TIME: 32.580997 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.481981 s ] [ CPU TIME: 32.684429 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.496642 s ] [ CPU TIME: 34.545110 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.615876 s ] [ CPU TIME: 49.618355 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017460 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.766555 s ] [ CPU TIME: 68.730728 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.814109 s ] [ CPU TIME: 74.701803 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.820773 s ] [ CPU TIME: 75.537598 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.836300 s ] [ CPU TIME: 77.509156 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017681 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.841157 s ] [ CPU TIME: 78.126729 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.964833 s ] [ CPU TIME: 93.836244 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017700 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.969237 s ] [ CPU TIME: 94.394021 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 1.392503 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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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0805 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.080140 s ] [ CPU TIME: 108.458582 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.095024 s ] [ CPU TIME: 110.353449 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.111715 s ] [ CPU TIME: 112.475785 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.134105 s ] [ CPU TIME: 115.319967 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021286 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.173005 s ] [ CPU TIME: 120.264903 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.187300 s ] [ CPU TIME: 122.081144 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022041 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.189649 s ] [ CPU TIME: 122.377873 s ] <<<<< ..
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AO map initialized : 26357430
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.192038 s ] [ CPU TIME: 122.684716 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.196450 s ] [ CPU TIME: 123.245517 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.029167 GB ] [ VIRT MEM : 9.069336 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.284003 s ] [ CPU TIME: 129.332458 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 162.047611236572 MB
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Number of AO integrals : 13766439
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cpu time : 446.362884000000 s
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wall time : 4.30883312225342 s ( x 103.592520604874 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.527121 s ] [ CPU TIME: 572.340779 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.527407 s ] [ CPU TIME: 572.382895 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.530093 s ] [ CPU TIME: 572.723072 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.530909 s ] [ CPU TIME: 572.826905 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.531686 s ] [ CPU TIME: 572.924974 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.259762 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.541867 s ] [ CPU TIME: 574.221420 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.263790 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.618757 s ] [ CPU TIME: 584.050941 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.793972 s ] [ CPU TIME: 606.457291 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.837065 s ] [ CPU TIME: 608.273724 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.837952 s ] [ CPU TIME: 608.274225 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.838767 s ] [ CPU TIME: 608.274486 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.269127 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.843293 s ] [ CPU TIME: 608.506282 s ] <<<<< ..
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Energy of the guess = -230.722244982503
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==== ================ ================ ================ ================
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N Energy Energy diff DIIS error Level shift
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==== ================ ================ ================ ================
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1 -230.7222449857 -0.0000000032 0.0000046324 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.270409 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.364264 s ] [ CPU TIME: 671.705037 s ] <<<<< ..
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2 -230.7222449857 -0.0000000000 0.0000011732 0.0000000000 2
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.279972 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.050391 s ] [ CPU TIME: 739.896838 s ] <<<<< ..
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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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1 -11.2379098624
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2 -11.2373498164
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3 -11.2373494954
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4 -11.2361426765
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5 -11.2361420878
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6 -11.2355548046
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7 -1.1494996507
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8 -1.0137846481
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9 -1.0137846119
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10 -0.8223064055
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11 -0.8223064046
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12 -0.7069566846
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13 -0.6416989118
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14 -0.6158085031
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15 -0.5852685470
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16 -0.5852682993
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17 -0.4997750193
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18 -0.4911424569
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19 -0.4911424372
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20 -0.3338438372
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21 -0.3338436375
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22 0.1379133655
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23 0.1379133721
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24 0.1829848502
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25 0.2202640125
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26 0.2202641195
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27 0.2561040785
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28 0.2561040855
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29 0.2732602421
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30 0.3519954882
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31 0.4383079111
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32 0.4383079165
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33 0.4707683658
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34 0.4707683663
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35 0.5847657789
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36 0.5901850156
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37 0.6762554036
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38 0.6801811621
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39 0.7128895480
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40 0.7315802444
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41 0.7315804538
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42 0.7415985246
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43 0.7415986088
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44 0.7448381024
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45 0.7452001173
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46 0.7452001196
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47 0.8231943766
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48 0.8231944023
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49 0.8536231382
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50 0.8536232451
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51 0.8902954049
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52 0.8902956006
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53 0.9110483849
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54 0.9901291320
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55 0.9984369967
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56 1.0484687774
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57 1.1071751868
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58 1.1071752113
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59 1.1279939647
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60 1.1528401304
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61 1.2043615750
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62 1.2043616320
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63 1.2460389253
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64 1.2460391474
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65 1.2470982891
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66 1.2470983679
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67 1.3156355917
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68 1.3210417390
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69 1.3210417421
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70 1.4722193194
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71 1.5170676819
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72 1.5170676829
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73 1.7199385908
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74 1.7450739868
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75 1.7450739903
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76 1.7690395501
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77 1.8154838205
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78 1.8732575841
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79 1.8732576410
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80 1.9015753901
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81 1.9015753930
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82 1.9016451409
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83 1.9542326409
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84 1.9542327700
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85 1.9655627471
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86 1.9655627494
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87 1.9656459706
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88 2.0940985808
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89 2.0940986609
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90 2.1291124067
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91 2.1504136774
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92 2.1504136828
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93 2.1691224648
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94 2.1716120020
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95 2.1716120123
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96 2.2706942344
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97 2.2706943275
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98 2.2889851806
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99 2.2889852084
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100 2.3355834235
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101 2.5032347554
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102 2.5688362045
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103 2.7159959358
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104 2.7699367317
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105 2.7699367427
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106 2.7993652926
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107 2.7993653229
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108 2.9761622506
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109 2.9761622722
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110 3.0083510621
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111 3.1448316711
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112 3.2885498840
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113 3.2885499192
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114 4.0471872449
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======== ================
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.. >>>>> [ RES MEM : 0.280117 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.063104 s ] [ CPU TIME: 741.526937 s ] <<<<< ..
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* SCF energy -230.7222449856861
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.. >>>>> [ RES MEM : 0.280342 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.070491 s ] [ CPU TIME: 840.755349 s ] <<<<< ..
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Wall time: 0:00:21
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