363 lines
14 KiB
Plaintext
363 lines
14 KiB
Plaintext
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Date: 21/05/2021 18:00:40
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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 : tetrazine
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Task server running : tcp://10.131.16.36:41279
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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: 0.001220 s ] [ CPU TIME: 0.030131 s ] <<<<< ..
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* mo_num 94
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158635 s ] [ CPU TIME: 11.683363 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159586 s ] [ CPU TIME: 11.806013 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164823 s ] [ CPU TIME: 12.467090 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165716 s ] [ CPU TIME: 12.581084 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166463 s ] [ CPU TIME: 12.676466 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171462 s ] [ CPU TIME: 13.255413 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017227 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175397 s ] [ CPU TIME: 13.727227 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017254 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180573 s ] [ CPU TIME: 14.322578 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.341656 s ] [ CPU TIME: 34.769583 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.350952 s ] [ CPU TIME: 35.949391 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355623 s ] [ CPU TIME: 36.545256 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.359375 s ] [ CPU TIME: 37.022607 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.448522 s ] [ CPU TIME: 48.343748 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 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 0.000000 1.194211 0.661330
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N 7.000000 0.000000 -1.194211 0.661330
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N 7.000000 0.000000 1.194211 -0.661330
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N 7.000000 0.000000 -1.194211 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0776 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.601835 s ] [ CPU TIME: 67.720058 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.605158 s ] [ CPU TIME: 68.143876 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.608194 s ] [ CPU TIME: 68.532609 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.622361 s ] [ CPU TIME: 70.333032 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.645467 s ] [ CPU TIME: 73.269935 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.678090 s ] [ CPU TIME: 77.413411 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.678938 s ] [ CPU TIME: 77.520688 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 : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.680165 s ] [ CPU TIME: 77.678121 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.681237 s ] [ CPU TIME: 77.814612 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022705 GB ] [ VIRT MEM : 9.014084 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.743900 s ] [ CPU TIME: 81.976347 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 73.1072196960449 MB
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Number of AO integrals : 6529765
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cpu time : 268.247211000000 s
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wall time : 2.57109284400940 s ( x 104.331981486009 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.268481 s ] [ CPU TIME: 348.095244 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.268767 s ] [ CPU TIME: 348.132793 s ] <<<<< ..
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* Nuclear repulsion energy 212.8576743830178
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* mo_label Natural
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.436484 s ] [ CPU TIME: 369.429711 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.437275 s ] [ CPU TIME: 369.530514 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.438057 s ] [ CPU TIME: 369.630016 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161018 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.450018 s ] [ CPU TIME: 371.143803 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.166996 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.492416 s ] [ CPU TIME: 376.566741 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.509107 s ] [ CPU TIME: 378.702097 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.509750 s ] [ CPU TIME: 378.785390 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.510468 s ] [ CPU TIME: 378.875717 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.513266 s ] [ CPU TIME: 379.231442 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.169895 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.530059 s ] [ CPU TIME: 381.359047 s ] <<<<< ..
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Energy of the guess = -294.607518940057
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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 -294.6149005623 -0.0073816222 0.0115152256 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175087 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.719237 s ] [ CPU TIME: 405.524091 s ] <<<<< ..
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2 -294.6156706385 -0.0007700762 0.0041373536 0.0000000000 2
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3 -294.6157325253 -0.0000618868 0.0017440213 0.0000000000 3
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4 -294.6157401163 -0.0000075910 0.0006886810 0.0000000000 4
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5 -294.6157416266 -0.0000015102 0.0004872417 0.0000000000 5
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6 -294.6157424493 -0.0000008227 0.0003769028 0.0000000000 6
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7 -294.6157429380 -0.0000004887 0.0002293430 0.0000000000 7
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8 -294.6157430384 -0.0000001004 0.0001116422 0.0000000000 8
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9 -294.6157430639 -0.0000000255 0.0000665190 0.0000000000 9
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10 -294.6157430709 -0.0000000070 0.0000372128 0.0000000000 10
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11 -294.6157430730 -0.0000000021 0.0000208393 0.0000000000 11
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12 -294.6157430736 -0.0000000006 0.0000129361 0.0000000000 12
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13 -294.6157430738 -0.0000000002 0.0000069225 0.0000000000 13
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14 -294.6157430739 -0.0000000001 0.0000046373 0.0000000000 14
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.186062 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.311365 s ] [ CPU TIME: 1107.312114 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 -15.6632277042
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2 -15.6631904383
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3 -15.6623569220
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4 -15.6623542641
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5 -11.3436025907
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6 -11.3435675746
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7 -1.4433137839
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8 -1.3388403314
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9 -1.1928924948
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10 -1.0265302877
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11 -0.9600941976
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12 -0.7897945968
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13 -0.7503258858
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14 -0.6989090388
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15 -0.6452386738
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16 -0.5629207497
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17 -0.5318377934
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18 -0.5247182317
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19 -0.4947410979
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20 -0.4331407183
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21 -0.4161956384
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22 0.0352334786
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23 0.0857658819
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24 0.2049811400
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25 0.2051319772
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26 0.2936566933
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27 0.3258836880
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28 0.3535264578
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29 0.4332714707
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30 0.4826744566
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31 0.5132058107
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32 0.6061877693
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33 0.6464611621
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34 0.6843606888
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35 0.6913773228
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36 0.6927051246
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37 0.7247816220
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38 0.8320162526
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39 0.8721099239
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40 0.8984813820
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41 0.9135279629
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42 0.9140075347
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43 0.9635922180
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44 0.9737355089
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45 0.9779751562
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46 1.0263738249
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47 1.0356387396
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48 1.0690409890
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49 1.0939219078
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50 1.0963870944
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51 1.1387205217
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52 1.1609931826
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53 1.1768031040
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54 1.2790399855
|
||
|
|
55 1.2921353662
|
||
|
|
56 1.3501163661
|
||
|
|
57 1.3823296271
|
||
|
|
58 1.4748767040
|
||
|
|
59 1.5436900421
|
||
|
|
60 1.5760080089
|
||
|
|
61 1.6222546205
|
||
|
|
62 1.6638283421
|
||
|
|
63 1.6904670234
|
||
|
|
64 1.7251892503
|
||
|
|
65 1.7883286221
|
||
|
|
66 1.7968770424
|
||
|
|
67 1.8635484969
|
||
|
|
68 1.8948510039
|
||
|
|
69 1.8988377745
|
||
|
|
70 1.9797271452
|
||
|
|
71 1.9831194149
|
||
|
|
72 2.0240642220
|
||
|
|
73 2.1825334830
|
||
|
|
74 2.3167703301
|
||
|
|
75 2.3644150459
|
||
|
|
76 2.3655240472
|
||
|
|
77 2.4128940700
|
||
|
|
78 2.4466614744
|
||
|
|
79 2.5190756242
|
||
|
|
80 2.5526503053
|
||
|
|
81 2.6077410543
|
||
|
|
82 2.6383520186
|
||
|
|
83 2.6653558430
|
||
|
|
84 2.7544375797
|
||
|
|
85 2.7699674499
|
||
|
|
86 2.8134070987
|
||
|
|
87 3.0085758978
|
||
|
|
88 3.0111470487
|
||
|
|
89 3.0803379225
|
||
|
|
90 3.1086900577
|
||
|
|
91 3.2018832775
|
||
|
|
92 3.2214116253
|
||
|
|
93 3.4310405144
|
||
|
|
94 3.7651345274
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.186172 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.319017 s ] [ CPU TIME: 1108.292041 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -294.6157430738921
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.186199 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 14.821267 s ] [ CPU TIME: 1158.227222 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:21
|
||
|
|
|