369 lines
16 KiB
Plaintext
369 lines
16 KiB
Plaintext
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Date: 26/02/2021 23:41:36
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h_CASPT2
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Task server running : tcp://172.28.1.62:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015988 s ] [ CPU TIME: 0.062051 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043652 s ] [ CPU TIME: 0.063087 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065199 s ] [ CPU TIME: 0.063838 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080824 s ] [ CPU TIME: 0.064924 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081376 s ] [ CPU TIME: 0.065270 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123360 s ] [ CPU TIME: 0.138570 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143456 s ] [ CPU TIME: 1.290840 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159224 s ] [ CPU TIME: 2.274915 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162097 s ] [ CPU TIME: 2.450965 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179393 s ] [ CPU TIME: 3.591727 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192531 s ] [ CPU TIME: 4.479986 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.210267 s ] [ CPU TIME: 5.682402 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.213469 s ] [ CPU TIME: 5.898863 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215856 s ] [ CPU TIME: 6.059543 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 1.024832 0.000000 0.000000
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C 6.000000 0.000000 -1.024832 0.000000
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C 6.000000 -1.024832 0.000000 0.000000
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C 6.000000 0.000000 1.024832 0.000000
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H 1.000000 2.100528 0.000000 0.000000
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H 1.000000 0.000000 -2.100528 0.000000
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H 1.000000 -2.100528 0.000000 0.000000
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H 1.000000 0.000000 2.100528 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.218784 s ] [ CPU TIME: 6.258005 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223173 s ] [ CPU TIME: 6.557363 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.224368 s ] [ CPU TIME: 6.638644 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289177 s ] [ CPU TIME: 11.080037 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289798 s ] [ CPU TIME: 11.122928 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290405 s ] [ CPU TIME: 11.164739 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327265 s ] [ CPU TIME: 13.701355 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.328701 s ] [ CPU TIME: 13.800221 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329451 s ] [ CPU TIME: 13.851956 s ] <<<<< ..
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 35.7465801239014 MB
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Number of AO integrals : 3212427
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cpu time : 94.6762330000000 s
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wall time : 1.63148999214172 s ( x 58.0305324923965 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.094440 GB ] [ VIRT MEM : 5.275024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.977899 s ] [ CPU TIME: 109.706704 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097855 GB ] [ VIRT MEM : 5.377876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.981903 s ] [ CPU TIME: 109.985421 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097855 GB ] [ VIRT MEM : 5.377876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.982272 s ] [ CPU TIME: 110.012444 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099869 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.305252 s ] [ CPU TIME: 128.273239 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099869 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.305509 s ] [ CPU TIME: 128.291897 s ] <<<<< ..
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* Nuclear repulsion energy 98.86834616073720
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105766 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.329800 s ] [ CPU TIME: 130.011949 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.332105 s ] [ CPU TIME: 130.174323 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.333466 s ] [ CPU TIME: 130.271078 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.334055 s ] [ CPU TIME: 130.313429 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.334648 s ] [ CPU TIME: 130.354981 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.334979 s ] [ CPU TIME: 130.378786 s ] <<<<< ..
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Energy of the guess = -150.137346139809
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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 -153.4978683404 -3.3605222006 0.1875693950 0.0000000000 1
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2 -153.5753270037 -0.0774586633 0.0754433901 0.0000000000 2
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3 -153.5908545328 -0.0155275291 0.0100296889 0.0000000000 3
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4 -153.5919578212 -0.0011032884 0.0087010422 0.0000000000 4
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5 -153.5924074180 -0.0004495968 0.0093168706 0.0000000000 5
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6 -153.5931637774 -0.0007563594 0.0086782690 0.0000000000 6
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7 -153.5927265722 0.0004372052 0.0087636207 0.0000000000 0
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8 -153.5931235145 -0.0003969423 0.0091684053 0.0000000000 1
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9 -153.5935121156 -0.0003886011 0.0088020385 0.0000000000 0
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10 -153.5938896797 -0.0003775642 0.0087693261 0.0000000000 1
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11 -153.5942535769 -0.0003638971 0.0084844269 0.0000000000 0
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12 -153.5946010166 -0.0003474397 0.0082866276 0.0000000000 1
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13 -153.5949299751 -0.0003289585 0.0079955937 0.0000000000 0
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14 -153.5952389168 -0.0003089417 0.0077223626 0.0000000000 1
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15 -153.5955269371 -0.0002880202 0.0074128373 0.0000000000 0
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16 -153.5957936308 -0.0002666938 0.0071056428 0.0000000000 1
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17 -153.5978427917 -0.0020491609 0.0049640866 0.0000000000 2
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18 -153.5979258416 -0.0000830499 0.0055338727 0.5000000000 0
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19 -153.5979695326 -0.0000436910 0.0033612346 0.2500000000 1
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20 -153.5979969737 -0.0000274411 0.0024309721 0.1250000000 0
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21 -153.5980164264 -0.0000194527 0.0018896920 0.0625000000 1
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22 -153.5980315543 -0.0000151279 0.0017693321 0.0312500000 0
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23 -153.5980444353 -0.0000128810 0.0016413027 0.0156250000 1
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24 -153.5980560344 -0.0000115991 0.0015210280 0.0078125000 0
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25 -153.5980665530 -0.0000105185 0.0014121281 0.0039062500 1
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26 -153.5980759908 -0.0000094378 0.0013145026 0.0019531250 0
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27 -153.5980843730 -0.0000083822 0.0012260423 0.0009765625 1
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28 -153.5980917696 -0.0000073966 0.0011451311 0.0004882812 0
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29 -153.5980982729 -0.0000065033 0.0010704121 0.0002441406 1
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30 -153.5981039797 -0.0000057068 0.0010010470 0.0001220703 0
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31 -153.5981089823 -0.0000050026 0.0009363997 0.0000610352 1
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32 -153.5981441438 -0.0000351615 0.0000453559 0.0000305176 2
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33 -153.5981441490 -0.0000000052 0.0000526613 0.5000000000 0
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34 -153.5981441519 -0.0000000029 0.0000278109 0.2500000000 1
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35 -153.5981441536 -0.0000000017 0.0000200388 0.1250000000 0
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36 -153.5981441547 -0.0000000011 0.0000133238 0.0625000000 1
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37 -153.5981441555 -0.0000000008 0.0000121609 0.0312500000 0
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38 -153.5981441561 -0.0000000006 0.0000110906 0.0156250000 1
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39 -153.5981441566 -0.0000000005 0.0000101705 0.0078125000 0
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40 -153.5981441571 -0.0000000005 0.0000093872 0.0039062500 1
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41 -153.5981441575 -0.0000000004 0.0000087094 0.0019531250 0
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42 -153.5981441578 -0.0000000004 0.0000081084 0.0009765625 1
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43 -153.5981441582 -0.0000000003 0.0000075648 0.0004882812 0
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44 -153.5981441584 -0.0000000003 0.0000070661 0.0002441406 1
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45 -153.5981441587 -0.0000000002 0.0000066049 0.0001220703 0
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46 -153.5981441589 -0.0000000002 0.0000061760 0.0000610352 1
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47 -153.5981441591 -0.0000000002 0.0000057761 0.0000305176 0
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48 -153.5981441593 -0.0000000002 0.0000054026 0.0000152588 1
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49 -153.5981441594 -0.0000000001 0.0000050536 0.0000076294 0
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50 -153.5981441595 -0.0000000001 0.0000047273 0.0000038147 1
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51 -153.5981441597 -0.0000000001 0.0000044221 0.0000019073 0
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52 -153.5981441598 -0.0000000001 0.0000041366 0.0000009537 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.108212 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.311807 s ] [ CPU TIME: 1173.230627 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 -11.2609257389
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2 -11.2601764381
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3 -11.2599500158
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4 -11.2592004608
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5 -1.1739164242
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6 -0.8807331331
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7 -0.8752898111
|
||
|
|
8 -0.7126012366
|
||
|
|
9 -0.7079000327
|
||
|
|
10 -0.5495263779
|
||
|
|
11 -0.5253367889
|
||
|
|
12 -0.5184340030
|
||
|
|
13 -0.4734351276
|
||
|
|
14 -0.2324764965
|
||
|
|
15 0.0299298178
|
||
|
|
16 0.0806548756
|
||
|
|
17 0.0854281693
|
||
|
|
18 0.0859893822
|
||
|
|
19 0.1013308283
|
||
|
|
20 0.1326694357
|
||
|
|
21 0.1396293587
|
||
|
|
22 0.1612832832
|
||
|
|
23 0.1685348239
|
||
|
|
24 0.1696309295
|
||
|
|
25 0.1698879513
|
||
|
|
26 0.1752807424
|
||
|
|
27 0.1805981754
|
||
|
|
28 0.2189701027
|
||
|
|
29 0.2496892816
|
||
|
|
30 0.2519825182
|
||
|
|
31 0.2896936963
|
||
|
|
32 0.2997558497
|
||
|
|
33 0.3454446213
|
||
|
|
34 0.3787734983
|
||
|
|
35 0.3873293485
|
||
|
|
36 0.3992146727
|
||
|
|
37 0.4473658079
|
||
|
|
38 0.4559354510
|
||
|
|
39 0.5182157093
|
||
|
|
40 0.7843210387
|
||
|
|
41 0.8007382528
|
||
|
|
42 0.8783113432
|
||
|
|
43 0.9216560933
|
||
|
|
44 0.9375722959
|
||
|
|
45 0.9401108680
|
||
|
|
46 0.9465671211
|
||
|
|
47 0.9502215659
|
||
|
|
48 0.9921387813
|
||
|
|
49 1.0359052927
|
||
|
|
50 1.0810140095
|
||
|
|
51 1.1294769441
|
||
|
|
52 1.1341657044
|
||
|
|
53 1.1510546817
|
||
|
|
54 1.2366021409
|
||
|
|
55 1.2471336299
|
||
|
|
56 1.2594195137
|
||
|
|
57 1.4788071594
|
||
|
|
58 1.4839005148
|
||
|
|
59 1.4861683861
|
||
|
|
60 1.5650903896
|
||
|
|
61 1.5849982370
|
||
|
|
62 1.8021284076
|
||
|
|
63 1.8052645938
|
||
|
|
64 1.8828780331
|
||
|
|
65 1.9030272235
|
||
|
|
66 2.1413806135
|
||
|
|
67 2.2775316539
|
||
|
|
68 2.2821367479
|
||
|
|
69 2.2838026800
|
||
|
|
70 2.4805912918
|
||
|
|
71 2.4866371256
|
||
|
|
72 2.6188366172
|
||
|
|
73 2.7254207959
|
||
|
|
74 2.7310866967
|
||
|
|
75 2.7317473621
|
||
|
|
76 2.9803020779
|
||
|
|
77 2.9834620598
|
||
|
|
78 2.9872250861
|
||
|
|
79 3.2746138329
|
||
|
|
80 3.3917003820
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.108547 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.315873 s ] [ CPU TIME: 1173.500713 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.5981441597570
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.108677 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.671190 s ] [ CPU TIME: 1195.402572 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:27
|
||
|
|
|