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 : pyridazine
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Task server running : tcp://10.131.10.200:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000869 s ] [ CPU TIME: 0.031266 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 : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064556 s ] [ CPU TIME: 2.011834 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065265 s ] [ CPU TIME: 2.105274 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069931 s ] [ CPU TIME: 2.693179 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070769 s ] [ CPU TIME: 2.799013 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071542 s ] [ CPU TIME: 2.896827 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: 0.323335 s ] [ CPU TIME: 29.487120 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: 0.330731 s ] [ CPU TIME: 29.624878 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: 0.335948 s ] [ CPU TIME: 30.224912 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: 0.379236 s ] [ CPU TIME: 35.713859 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: 0.407238 s ] [ CPU TIME: 39.271070 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: 0.457233 s ] [ CPU TIME: 45.621112 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: 0.526994 s ] [ CPU TIME: 54.480385 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.530505 s ] [ CPU TIME: 54.924788 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 0.688729 -1.225325
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C 6.000000 0.000000 -0.688729 -1.225325
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C 6.000000 0.000000 1.319090 0.018592
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C 6.000000 0.000000 -1.319090 0.018592
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N 7.000000 0.000000 0.667971 1.180619
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N 7.000000 0.000000 -0.667971 1.180619
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H 1.000000 0.000000 2.396137 0.102130
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H 1.000000 0.000000 -2.396137 0.102130
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H 1.000000 0.000000 1.264794 -2.137705
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H 1.000000 0.000000 -1.264794 -2.137705
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0790 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.671446 s ] [ CPU TIME: 72.796383 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.672217 s ] [ CPU TIME: 72.900025 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.675003 s ] [ CPU TIME: 73.256334 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.703178 s ] [ CPU TIME: 76.834882 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.717704 s ] [ CPU TIME: 78.681676 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.720427 s ] [ CPU TIME: 79.027766 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.721350 s ] [ CPU TIME: 79.146002 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 : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.722693 s ] [ CPU TIME: 79.317373 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.723577 s ] [ CPU TIME: 79.429036 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024296 GB ] [ VIRT MEM : 9.053562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.814176 s ] [ CPU TIME: 84.974138 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.952541351318 MB
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Number of AO integrals : 9789809
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cpu time : 327.613320000000 s
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wall time : 3.23007106781006 s ( x 101.426040827677 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.981160 s ] [ CPU TIME: 410.477631 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.981464 s ] [ CPU TIME: 410.517800 s ] <<<<< ..
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* Nuclear repulsion energy 208.2702932734800
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.013073 s ] [ CPU TIME: 414.535460 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.014017 s ] [ CPU TIME: 414.655770 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.014719 s ] [ CPU TIME: 414.745461 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.208088 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.050012 s ] [ CPU TIME: 419.229069 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215237 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.219306 s ] [ CPU TIME: 440.773938 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.335821 s ] [ CPU TIME: 455.686480 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.347591 s ] [ CPU TIME: 457.181630 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.353195 s ] [ CPU TIME: 457.893519 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.359309 s ] [ CPU TIME: 458.670643 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.218262 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.605323 s ] [ CPU TIME: 480.491941 s ] <<<<< ..
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Energy of the guess = -262.669873446632
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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 -262.6698734467 -0.0000000000 0.0000010604 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.227459 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.358251 s ] [ CPU TIME: 557.815623 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.227612 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.865057 s ] [ CPU TIME: 614.121450 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 -15.6110135506
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2 -15.6102202326
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3 -11.2869424453
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4 -11.2869172513
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5 -11.2750632685
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6 -11.2737711029
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7 -1.3448934037
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8 -1.1161954108
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9 -1.1139907578
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10 -0.9015292728
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11 -0.8864631393
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12 -0.7298064464
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13 -0.6968475413
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14 -0.6660339052
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15 -0.6002276269
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16 -0.5873658481
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17 -0.5743639952
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18 -0.4763652884
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19 -0.4027580680
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20 -0.4024084212
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21 -0.3824363092
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22 0.0908187937
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23 0.1172205639
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24 0.1750537063
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25 0.2081456248
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26 0.2340031769
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27 0.2456082519
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28 0.3268044447
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29 0.3740797988
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30 0.3969899236
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31 0.4422809407
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32 0.4695852817
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33 0.5920027876
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34 0.6083699810
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35 0.6321183989
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36 0.6554429782
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37 0.6766995792
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38 0.7074214989
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39 0.7155889109
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40 0.7156632158
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41 0.7476658469
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42 0.7587877144
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43 0.8103481747
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44 0.8266339481
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45 0.8477390900
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46 0.9163858050
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47 0.9292432311
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48 0.9551186092
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49 0.9646047829
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50 1.0273217324
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51 1.0357960721
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52 1.0783147929
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53 1.0874287439
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54 1.1110477647
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55 1.1737925975
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56 1.1768980460
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57 1.2056965124
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58 1.2128047993
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59 1.2457375489
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60 1.2779171993
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61 1.2846709357
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62 1.3471456609
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63 1.4078847566
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64 1.4247099542
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65 1.4922333264
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66 1.5549724891
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67 1.6504998641
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68 1.7001800346
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69 1.7316475900
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70 1.7356846770
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71 1.8224742249
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72 1.8382617782
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73 1.8532318998
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74 1.8782913996
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75 1.9119935019
|
||
|
|
76 1.9179230529
|
||
|
|
77 1.9402142428
|
||
|
|
78 1.9782863517
|
||
|
|
79 1.9783048791
|
||
|
|
80 2.0382287668
|
||
|
|
81 2.1227022721
|
||
|
|
82 2.1668998026
|
||
|
|
83 2.1745060834
|
||
|
|
84 2.1866646997
|
||
|
|
85 2.2031334504
|
||
|
|
86 2.2626442616
|
||
|
|
87 2.3173359857
|
||
|
|
88 2.3597133832
|
||
|
|
89 2.3864991188
|
||
|
|
90 2.4470881368
|
||
|
|
91 2.6569816633
|
||
|
|
92 2.6959385071
|
||
|
|
93 2.7010327286
|
||
|
|
94 2.7082411866
|
||
|
|
95 2.7794805518
|
||
|
|
96 2.7945945762
|
||
|
|
97 2.9455345866
|
||
|
|
98 3.0032027385
|
||
|
|
99 3.0083826811
|
||
|
|
100 3.0305933756
|
||
|
|
101 3.2051187805
|
||
|
|
102 3.3110015451
|
||
|
|
103 3.4593234222
|
||
|
|
104 3.9122972540
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.227856 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.871136 s ] [ CPU TIME: 614.807212 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -262.6698734466614
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.228329 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.969670 s ] [ CPU TIME: 689.164052 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:15
|
||
|
|
|