362 lines
13 KiB
Plaintext
362 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 : pyrimidine
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Task server running : tcp://10.131.16.60:41279
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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: 0.001194 s ] [ CPU TIME: 0.029410 s ] <<<<< ..
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* mo_num 104
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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: 0.059840 s ] [ CPU TIME: 1.189661 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: 0.060790 s ] [ CPU TIME: 1.313366 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066248 s ] [ CPU TIME: 1.996181 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067330 s ] [ CPU TIME: 2.134426 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068128 s ] [ CPU TIME: 2.238884 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073302 s ] [ CPU TIME: 2.833448 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078124 s ] [ CPU TIME: 3.417890 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.323801 s ] [ CPU TIME: 27.898315 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329267 s ] [ CPU TIME: 28.581171 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.339935 s ] [ CPU TIME: 29.940517 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.343989 s ] [ CPU TIME: 30.456262 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.379437 s ] [ CPU TIME: 34.958932 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.499660 s ] [ CPU TIME: 50.225616 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 0.000000 1.278060
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C 6.000000 0.000000 0.000000 -1.378035
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C 6.000000 0.000000 1.181508 -0.650197
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C 6.000000 0.000000 -1.181508 -0.650197
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N 7.000000 0.000000 1.197074 0.685918
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N 7.000000 0.000000 -1.197074 0.685918
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H 1.000000 0.000000 0.000000 2.358968
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H 1.000000 0.000000 0.000000 -2.456022
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H 1.000000 0.000000 2.143958 -1.144884
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H 1.000000 0.000000 -2.143958 -1.144884
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0780 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.611003 s ] [ CPU TIME: 64.320667 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.611790 s ] [ CPU TIME: 64.423946 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.615057 s ] [ CPU TIME: 64.841426 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.627450 s ] [ CPU TIME: 66.415564 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.632998 s ] [ CPU TIME: 67.124331 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.644551 s ] [ CPU TIME: 68.591890 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021122 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.645656 s ] [ CPU TIME: 68.732886 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.647137 s ] [ CPU TIME: 68.921744 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.648289 s ] [ CPU TIME: 69.066895 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024605 GB ] [ VIRT MEM : 9.030079 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.717982 s ] [ CPU TIME: 74.005444 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.389907836914 MB
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Number of AO integrals : 9723683
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cpu time : 329.765001000000 s
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wall time : 3.28495407104492 s ( x 100.386487563616 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.950380 s ] [ CPU TIME: 400.948059 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.950664 s ] [ CPU TIME: 400.990191 s ] <<<<< ..
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* Nuclear repulsion energy 209.2515402204424
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.954166 s ] [ CPU TIME: 401.434280 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.955079 s ] [ CPU TIME: 401.550536 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.956031 s ] [ CPU TIME: 401.672043 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.209106 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.960781 s ] [ CPU TIME: 402.271527 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215317 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.009310 s ] [ CPU TIME: 408.477471 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.117021 s ] [ CPU TIME: 422.264209 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.118026 s ] [ CPU TIME: 422.392281 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.119028 s ] [ CPU TIME: 422.519875 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.120417 s ] [ CPU TIME: 422.696550 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.218147 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.126794 s ] [ CPU TIME: 423.500483 s ] <<<<< ..
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Energy of the guess = -262.713652798668
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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 -262.7136527987 -0.0000000000 0.0000032419 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.218586 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.448199 s ] [ CPU TIME: 464.621587 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.221596 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.067069 s ] [ CPU TIME: 515.278666 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 -15.5759793811
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2 -15.5759539148
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3 -11.3169274506
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4 -11.3023371822
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5 -11.3023228872
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6 -11.2526842012
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7 -1.3129739958
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8 -1.1958447635
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9 -1.0756191777
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10 -0.8945344481
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11 -0.8899925984
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12 -0.7374093738
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13 -0.6990828607
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14 -0.6501930800
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15 -0.5935439684
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16 -0.5840847101
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17 -0.5736495478
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18 -0.4705657903
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19 -0.4185415358
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20 -0.4125800054
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21 -0.3756251479
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22 0.1040398147
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23 0.1183882333
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24 0.1859769290
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25 0.2218801976
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26 0.2311306290
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27 0.2477014035
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28 0.3278196643
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29 0.3809721201
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30 0.3812202897
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31 0.4697602890
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32 0.4942718354
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33 0.5085698675
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34 0.5376871016
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35 0.6467851406
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36 0.6524370626
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37 0.6941554698
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38 0.7150148544
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39 0.7155611946
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40 0.7254086304
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41 0.7279465616
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42 0.7437357714
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43 0.8141945223
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44 0.8192135204
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45 0.8315913311
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46 0.9180289986
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47 0.9473371606
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48 0.9493493025
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49 0.9783666677
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50 1.0591028127
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51 1.0675974517
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52 1.0733594781
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53 1.0895810537
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54 1.1429913153
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55 1.1543594651
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56 1.1886866465
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57 1.1887705517
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58 1.2305866766
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59 1.2521704234
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60 1.2969231054
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61 1.3007307388
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62 1.3043982742
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63 1.3695630585
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64 1.4133059902
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65 1.5147297540
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66 1.5225397319
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67 1.5602856588
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68 1.6820371845
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69 1.7226834768
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70 1.7612739374
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71 1.7642788232
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72 1.8150386133
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73 1.8162313701
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74 1.9016464809
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||
|
|
75 1.9047240153
|
||
|
|
76 1.9301048017
|
||
|
|
77 1.9355031436
|
||
|
|
78 1.9889000112
|
||
|
|
79 1.9896433709
|
||
|
|
80 2.0450987303
|
||
|
|
81 2.1037451646
|
||
|
|
82 2.1414498190
|
||
|
|
83 2.1488653835
|
||
|
|
84 2.2511999094
|
||
|
|
85 2.2653356288
|
||
|
|
86 2.3093795349
|
||
|
|
87 2.4050570281
|
||
|
|
88 2.4580452218
|
||
|
|
89 2.4715554327
|
||
|
|
90 2.4962365993
|
||
|
|
91 2.5115853311
|
||
|
|
92 2.5724903323
|
||
|
|
93 2.6782369531
|
||
|
|
94 2.7466128442
|
||
|
|
95 2.8079618790
|
||
|
|
96 2.8887165007
|
||
|
|
97 2.8972407201
|
||
|
|
98 3.0227196659
|
||
|
|
99 3.0677904507
|
||
|
|
100 3.1341246145
|
||
|
|
101 3.2129952334
|
||
|
|
102 3.2756864089
|
||
|
|
103 3.3000758592
|
||
|
|
104 3.7717393568
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.223614 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.078811 s ] [ CPU TIME: 516.776554 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -262.7136527987175
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.227406 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.340825 s ] [ CPU TIME: 579.354283 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:14
|
||
|
|
|