353 lines
13 KiB
Plaintext
353 lines
13 KiB
Plaintext
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Date: 11/05/2021 17:27:40
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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 : pyrrole
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Task server running : tcp://10.131.0.18:41279
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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: 0.001106 s ] [ CPU TIME: 0.033282 s ] <<<<< ..
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* mo_num 95
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118734 s ] [ CPU TIME: 9.109313 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119669 s ] [ CPU TIME: 9.230958 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.294511 s ] [ CPU TIME: 24.278601 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.295338 s ] [ CPU TIME: 24.382671 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.296103 s ] [ CPU TIME: 24.481719 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.300590 s ] [ CPU TIME: 24.987580 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304163 s ] [ CPU TIME: 25.418374 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017208 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.308366 s ] [ CPU TIME: 25.899413 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.312466 s ] [ CPU TIME: 26.413101 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.337611 s ] [ CPU TIME: 29.607987 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.470427 s ] [ CPU TIME: 46.476806 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.473816 s ] [ CPU TIME: 46.907882 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.477319 s ] [ CPU TIME: 47.352512 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 1.121457 0.331670
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C 6.000000 0.000000 -1.121457 0.331670
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C 6.000000 0.000000 0.712108 -0.981660
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C 6.000000 0.000000 -0.712108 -0.981660
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N 7.000000 0.000000 0.000000 1.116217
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H 1.000000 0.000000 0.000000 2.118071
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H 1.000000 0.000000 2.104265 0.766408
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H 1.000000 0.000000 -2.104265 0.766408
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H 1.000000 0.000000 1.358539 -1.840675
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H 1.000000 0.000000 -1.358539 -1.840675
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0019 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.600582 s ] [ CPU TIME: 62.985296 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.601302 s ] [ CPU TIME: 63.080577 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.603925 s ] [ CPU TIME: 63.416511 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.611319 s ] [ CPU TIME: 64.355851 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.616083 s ] [ CPU TIME: 64.963459 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.624596 s ] [ CPU TIME: 66.045701 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.625521 s ] [ CPU TIME: 66.163640 s ] <<<<< ..
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AO map initialized : 12753775
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.626717 s ] [ CPU TIME: 66.316605 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.627628 s ] [ CPU TIME: 66.432508 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022652 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.689548 s ] [ CPU TIME: 70.598623 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 79.9365100860596 MB
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Number of AO integrals : 6728921
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cpu time : 227.678875000000 s
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wall time : 2.35609197616577 s ( x 96.6341201036291 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.997584 s ] [ CPU TIME: 295.822328 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.997859 s ] [ CPU TIME: 295.861504 s ] <<<<< ..
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* Nuclear repulsion energy 161.2755758666519
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.019448 s ] [ CPU TIME: 298.602761 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.020157 s ] [ CPU TIME: 298.692960 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.020826 s ] [ CPU TIME: 298.780226 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161880 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.054526 s ] [ CPU TIME: 303.060837 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167793 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.090446 s ] [ CPU TIME: 307.647189 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.168711 s ] [ CPU TIME: 317.661904 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.169373 s ] [ CPU TIME: 317.746496 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.187073 s ] [ CPU TIME: 319.994205 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.188033 s ] [ CPU TIME: 320.116491 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.172188 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.218031 s ] [ CPU TIME: 323.920003 s ] <<<<< ..
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Energy of the guess = -208.828614693048
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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 -208.8286146931 -0.0000000001 0.0000006980 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.172569 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.533013 s ] [ CPU TIME: 364.137822 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.179123 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.848011 s ] [ CPU TIME: 384.919713 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 -15.6048826127
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2 -11.2514550427
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3 -11.2514157257
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4 -11.2084708535
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5 -11.2074745542
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6 -1.2891815036
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7 -1.0375713729
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8 -0.9742487595
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9 -0.7888801429
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10 -0.7637336080
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11 -0.7323376627
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12 -0.5872422188
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13 -0.5785455643
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14 -0.5627510180
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15 -0.5424897316
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16 -0.5215240613
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17 -0.3405027533
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18 -0.2929027634
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19 0.1790317456
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20 0.1932587855
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21 0.2304529437
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22 0.2308231072
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23 0.2471411983
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24 0.2495049726
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25 0.2564955335
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26 0.3989847802
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27 0.4002231907
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28 0.4573393406
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29 0.4770705197
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30 0.5730942037
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31 0.6228030325
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32 0.6966112104
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33 0.6973162849
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34 0.7309012873
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35 0.7391421711
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36 0.7499869102
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37 0.7630732441
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38 0.7792167247
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39 0.7809902423
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40 0.8624223865
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41 0.8783968202
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42 0.8892674008
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43 0.9786230158
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44 0.9804297914
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45 1.0048283734
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46 1.0636286231
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47 1.0773378544
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48 1.0897712155
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49 1.1314976896
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50 1.1463035939
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51 1.2420809910
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52 1.2508688891
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53 1.2791345964
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54 1.2993116322
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55 1.3350299992
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56 1.3575060979
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57 1.3740722184
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58 1.4672121024
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59 1.5540114380
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60 1.5701415510
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61 1.6999712164
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62 1.7639262633
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63 1.7688108605
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64 1.7692377417
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65 1.7982561663
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66 1.8627793177
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67 1.9001806333
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68 1.9723811778
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69 1.9936530547
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70 2.0116954717
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71 2.0257494851
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72 2.0575671493
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73 2.0805935170
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74 2.1041280548
|
||
|
|
75 2.1122207336
|
||
|
|
76 2.1563951651
|
||
|
|
77 2.1976395255
|
||
|
|
78 2.2268707679
|
||
|
|
79 2.3026158921
|
||
|
|
80 2.3295702419
|
||
|
|
81 2.4895306472
|
||
|
|
82 2.5080504290
|
||
|
|
83 2.5099576799
|
||
|
|
84 2.6496458439
|
||
|
|
85 2.7129610635
|
||
|
|
86 2.7347292479
|
||
|
|
87 2.7569397541
|
||
|
|
88 2.8063880664
|
||
|
|
89 2.9538833605
|
||
|
|
90 2.9822361537
|
||
|
|
91 3.0012306417
|
||
|
|
92 3.0715875061
|
||
|
|
93 3.1733296028
|
||
|
|
94 3.7138508551
|
||
|
|
95 3.7934272745
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.183937 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.857306 s ] [ CPU TIME: 386.051103 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -208.8286146931005
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.187412 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4.462563 s ] [ CPU TIME: 448.450872 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:09
|
||
|
|
|