347 lines
13 KiB
Plaintext
347 lines
13 KiB
Plaintext
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Date: 11/05/2021 17:29:05
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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 : furan
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Task server running : tcp://10.131.0.23:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001050 s ] [ CPU TIME: 0.029968 s ] <<<<< ..
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* mo_num 90
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114807 s ] [ CPU TIME: 7.463998 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115460 s ] [ CPU TIME: 7.549551 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176837 s ] [ CPU TIME: 15.342044 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180817 s ] [ CPU TIME: 15.847889 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181527 s ] [ CPU TIME: 15.938983 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.321722 s ] [ CPU TIME: 32.527413 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.325262 s ] [ CPU TIME: 32.956595 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329613 s ] [ CPU TIME: 33.455337 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.371835 s ] [ CPU TIME: 38.810527 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.416332 s ] [ CPU TIME: 44.462602 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.453730 s ] [ CPU TIME: 49.211596 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.485742 s ] [ CPU TIME: 53.279754 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.496125 s ] [ CPU TIME: 54.598403 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0737 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.607275 s ] [ CPU TIME: 68.642491 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.607986 s ] [ CPU TIME: 68.737224 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.610490 s ] [ CPU TIME: 69.057687 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.612111 s ] [ CPU TIME: 69.264251 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.683599 s ] [ CPU TIME: 78.346578 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.685670 s ] [ CPU TIME: 78.608955 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.686476 s ] [ CPU TIME: 78.714051 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.687630 s ] [ CPU TIME: 78.858903 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.688466 s ] [ CPU TIME: 78.968966 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023293 GB ] [ VIRT MEM : 9.014023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.828868 s ] [ CPU TIME: 92.159520 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 64.6799888610840 MB
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Number of AO integrals : 5467665
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cpu time : 212.932609000000 s
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wall time : 2.08683204650879 s ( x 102.036294370805 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.786905 s ] [ CPU TIME: 293.372349 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.787183 s ] [ CPU TIME: 293.410327 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297632074
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.796227 s ] [ CPU TIME: 294.557425 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.796989 s ] [ CPU TIME: 294.654903 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.797723 s ] [ CPU TIME: 294.746905 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.151119 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.801276 s ] [ CPU TIME: 295.201797 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.153660 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.830073 s ] [ CPU TIME: 298.884670 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.974913 s ] [ CPU TIME: 317.343419 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.983039 s ] [ CPU TIME: 318.376618 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.983984 s ] [ CPU TIME: 318.496979 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.003411 s ] [ CPU TIME: 320.964411 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.157887 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.027160 s ] [ CPU TIME: 323.974248 s ] <<<<< ..
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Energy of the guess = -228.643312574969
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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 -228.6433125750 -0.0000000000 0.0000006985 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.158974 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.242960 s ] [ CPU TIME: 351.559856 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.164562 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.788725 s ] [ CPU TIME: 393.641366 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 -20.6219783739
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2 -11.2892090050
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3 -11.2891636604
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4 -11.2328153001
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5 -11.2318723693
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6 -1.4574482829
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7 -1.0834871213
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8 -1.0036039404
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9 -0.8050607773
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10 -0.7793048947
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11 -0.7372160634
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12 -0.6283421278
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13 -0.6064455105
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14 -0.5741888122
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15 -0.5622007279
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16 -0.5366322462
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17 -0.3944127666
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18 -0.3173264153
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19 0.1616454283
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20 0.2028008465
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21 0.2259952754
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22 0.2331452468
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23 0.2346527109
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24 0.2409073517
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25 0.3379828784
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26 0.3670668244
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27 0.4400793683
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28 0.5035353630
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29 0.5796551355
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30 0.6027648095
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31 0.6720868401
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32 0.6949258284
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33 0.7033705145
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34 0.7176012616
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35 0.7543800849
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36 0.7622870770
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37 0.7651068789
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38 0.7917407180
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39 0.8438634093
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40 0.8844205789
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41 0.9187910752
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42 0.9547555878
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43 0.9634113893
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44 1.0592166499
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45 1.0743329240
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46 1.1352329802
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47 1.1904893243
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48 1.1908922758
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49 1.2129419959
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50 1.2581408727
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51 1.2921641829
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52 1.2993997988
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53 1.3116424867
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54 1.3649568272
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55 1.5283488187
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56 1.5439841862
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57 1.5691623833
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58 1.5969804099
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59 1.7377155850
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60 1.7438095332
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61 1.7443897208
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62 1.7729618259
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63 1.8384391734
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64 1.8727558751
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65 1.9574194950
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66 1.9863617641
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67 2.0036625749
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68 2.0489212052
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69 2.0703325704
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70 2.1357720888
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71 2.1641426101
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72 2.1880644885
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73 2.1914898494
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74 2.2271655108
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75 2.2977717279
|
||
|
|
76 2.3793500635
|
||
|
|
77 2.5107048775
|
||
|
|
78 2.5407173935
|
||
|
|
79 2.6586433913
|
||
|
|
80 2.6718877613
|
||
|
|
81 2.8267952424
|
||
|
|
82 2.9419210646
|
||
|
|
83 2.9853767105
|
||
|
|
84 3.0013525780
|
||
|
|
85 3.2421717953
|
||
|
|
86 3.2857675058
|
||
|
|
87 3.4838242786
|
||
|
|
88 3.6959298535
|
||
|
|
89 3.7700015595
|
||
|
|
90 3.8341973749
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.170269 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.797355 s ] [ CPU TIME: 394.652502 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -228.6433125749772
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.173500 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4.312937 s ] [ CPU TIME: 434.420878 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:07
|
||
|
|
|