437 lines
26 KiB
Plaintext
437 lines
26 KiB
Plaintext
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Date: 15/03/2021 05:15:46
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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
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Task server running : tcp://172.28.0.226:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037088 s ] [ CPU TIME: 0.028618 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041148 s ] [ CPU TIME: 0.029163 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191205 s ] [ CPU TIME: 9.030185 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207877 s ] [ CPU TIME: 10.193628 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.208491 s ] [ CPU TIME: 10.237827 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.212000 s ] [ CPU TIME: 10.481852 s ] <<<<< ..
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* mo_num 276
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Read mo_coef
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* N_int 5
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.403673 s ] [ CPU TIME: 16.207205 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.404280 s ] [ CPU TIME: 16.249071 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.416959 s ] [ CPU TIME: 17.064014 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.419317 s ] [ CPU TIME: 17.227000 s ] <<<<< ..
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MO map initialized: 730632651
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038174 GB ] [ VIRT MEM : 4.976791 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.457960 s ] [ CPU TIME: 19.873485 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047668 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.518669 s ] [ CPU TIME: 23.961515 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047726 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.546709 s ] [ CPU TIME: 25.876795 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047741 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.554034 s ] [ CPU TIME: 26.258400 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047859 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.561673 s ] [ CPU TIME: 26.653920 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.567344 s ] [ CPU TIME: 27.032856 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.568000 s ] [ CPU TIME: 27.078815 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049591 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.796518 s ] [ CPU TIME: 41.066787 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049759 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.799665 s ] [ CPU TIME: 41.268829 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049782 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.802516 s ] [ CPU TIME: 41.453653 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049786 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.805054 s ] [ CPU TIME: 41.620881 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 7401.05234909058 MB
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Number of AO integrals : 625474990
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cpu time : 7867.01345300000 s
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wall time : 125.620419025421 s ( x 62.6252763207866 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 6.378021 GB ] [ VIRT MEM : 12.853275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 126.191416 s ] [ CPU TIME: 7894.174400 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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21.25000 % in 136.930716037750 s 13362.4805107117 MB
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41.87500 % in 246.932252168655 s 13382.5132789612 MB
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65.31250 % in 341.154186010361 s 13382.5212707520 MB
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86.25000 % in 429.414591073990 s 13382.5273551941 MB
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Molecular integrals provided:
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Size of MO map 13382.5284805298 MB
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Number of MO integrals: 730632651
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cpu time : 31953.3202910000 s
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wall time : 480.263677835464 s ( x 66.5328688503215 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.453981 s ] [ CPU TIME: 39943.688485 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.484968 s ] [ CPU TIME: 39943.689320 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.565916 s ] [ CPU TIME: 39949.185702 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.577426 s ] [ CPU TIME: 39949.989998 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.604515 s ] [ CPU TIME: 39951.880997 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.633008 s ] [ CPU TIME: 39953.870217 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.783694 s ] [ CPU TIME: 39964.155846 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.785468 s ] [ CPU TIME: 39964.279957 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.786895 s ] [ CPU TIME: 39964.369692 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.787179 s ] [ CPU TIME: 39964.390753 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.787470 s ] [ CPU TIME: 39964.410978 s ] <<<<< ..
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* Energy of state 1 -153.6293115421595
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.788629 s ] [ CPU TIME: 39964.490595 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 272
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128 129 130
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131 132 133 134 135 136
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137 138 139 140 141 142
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143 144 145 146 147 148
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149 150 151 152 153 154
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155 156 157 158 159 160
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161 162 163 164 165 166
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167 168 169 170 171 172
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173 174 175 176 177 178
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179 180 181 182 183 184
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185 186 187 188 189 190
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191 192 193 194 195 196
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197 198 199 200 201 202
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203 204 205 206 207 208
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209 210 211 212 213 214
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215 216 217 218 219 220
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221 222 223 224 225 226
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227 228 229 230 231 232
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233 234 235 236 237 238
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239 240 241 242 243 244
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245 246 247 248 249 250
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251 252 253 254 255 256
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257 258 259 260 261 262
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263 264 265 266 267 268
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269 270 271 272 273 274
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275 276
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 24.022205 GB ] [ VIRT MEM : 32.145981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.840644 s ] [ CPU TIME: 39968.101778 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 24.022709 GB ] [ VIRT MEM : 32.155678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.842914 s ] [ CPU TIME: 39968.260302 s ] <<<<< ..
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.862567 s ] [ CPU TIME: 39969.630215 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.864187 s ] [ CPU TIME: 39969.743163 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.865066 s ] [ CPU TIME: 39969.804158 s ] <<<<< ..
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* Number of unique beta determinants 2621
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 24.034908 GB ] [ VIRT MEM : 32.180309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 625.874174 s ] [ CPU TIME: 39970.404770 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 2621
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 625.885599 s ] [ CPU TIME: 39971.198306 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 625.885904 s ] [ CPU TIME: 39971.219384 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 3
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5241
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1903770118951797E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6716773942 0.000000 0.166E-02 -153.6293122214 0.000000 0.185E-01 -153.6825729412 2.000000 0.223E-02
|
||
|
|
2 -153.6738377251 0.000000 0.163E-03 -153.6407298239 0.000000 0.982E-03 -152.2577782108 0.000195 0.126E+04
|
||
|
|
3 -153.6742411620 0.000000 0.624E-04 -153.6418959893 0.000000 0.111E-03 -152.9536906845 0.000193 0.111E+03
|
||
|
|
4 -153.6743904643 0.000000 0.410E-04 -153.6421292504 0.000000 0.473E-04 -153.0991089622 0.000212 0.120E+01
|
||
|
|
5 -153.6744663969 0.000000 0.178E-04 -153.6422139893 0.000001 0.208E-04 -153.2351767681 0.080445 0.399E+02
|
||
|
|
6 -153.6744984555 0.000000 0.830E-05 -153.6422570470 0.000000 0.919E-05 -153.4673368457 0.392461 0.232E+02
|
||
|
|
7 -153.6745168618 0.000000 0.312E-05 -153.6422782610 0.000000 0.425E-05 -153.5203090770 0.018021 0.249E+00
|
||
|
|
8 -153.6745255916 0.000000 0.194E-05 -153.6422887599 0.000000 0.230E-05 -153.5251952205 0.000700 0.241E-02
|
||
|
|
9 -153.6745296860 0.000000 0.707E-06 -153.6422945046 0.000000 0.146E-05 -153.5263714562 0.000224 0.167E-02
|
||
|
|
10 -153.6745315427 0.000000 0.370E-06 -153.6422975529 0.000000 0.800E-06 -153.5275339282 0.000554 0.332E-02
|
||
|
|
11 -153.6745321046 0.000000 0.130E-06 -153.6422993855 0.000000 0.377E-06 -153.5294295193 0.000977 0.238E-02
|
||
|
|
12 -153.6745323534 0.000000 0.408E-07 -153.6423002561 0.000000 0.171E-06 -153.5306264971 0.000423 0.778E-03
|
||
|
|
13 -153.6745324444 0.000000 0.167E-07 -153.6423006217 0.000000 0.781E-07 -153.5312324499 0.000170 0.399E-03
|
||
|
|
14 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03
|
||
|
|
1 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03
|
||
|
|
2 -153.6745324968 0.000000 0.282E-08 -153.6423008006 0.000000 0.121E-07 -153.5318971133 0.000061 0.387E-03
|
||
|
|
3 -153.6745325038 0.000000 0.178E-08 -153.6423008278 0.000000 0.778E-08 -153.5320490604 0.000081 0.589E-03
|
||
|
|
4 -153.6745325076 0.000000 0.839E-09 -153.6423008409 0.000000 0.743E-08 -153.5322277226 0.000179 0.146E-01
|
||
|
|
5 -153.6745325092 0.000000 0.416E-09 -153.6423008470 0.000000 0.157E-08 -153.5323438892 0.000145 0.270E-02
|
||
|
|
6 -153.6745325098 0.000000 0.177E-09 -153.6423008496 0.000000 0.775E-09 -153.5324163451 0.000049 0.491E-04
|
||
|
|
7 -153.6745325100 0.000000 0.720E-10 -153.6423008509 0.000000 0.292E-09 -153.5324598904 0.000029 0.405E-04
|
||
|
|
8 -153.6745325101 0.000000 0.269E-10 -153.6423008514 0.000000 0.181E-09 -153.5325003589 0.000039 0.745E-04
|
||
|
|
9 -153.6745325102 0.000000 0.108E-10 -153.6423008518 0.000000 0.107E-09 -153.5325322119 0.000018 0.680E-04
|
||
|
|
10 -153.6745325102 0.000000 0.451E-11 -153.6423008519 0.000000 0.588E-10 -153.5325639658 0.000008 0.274E-04
|
||
|
|
11 -153.6745325102 0.000000 0.161E-11 -153.6423008520 0.000000 0.416E-10 -153.5325906988 0.000012 0.182E-04
|
||
|
|
12 -153.6745325102 0.000000 0.475E-12 -153.6423008521 0.000000 0.382E-10 -153.5326160208 0.000009 0.143E-04
|
||
|
|
13 -153.6745325102 0.000000 0.127E-12 -153.6423008521 0.000000 0.174E-10 -153.5326349960 0.000007 0.119E-04
|
||
|
|
14 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05
|
||
|
|
1 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05
|
||
|
|
2 -153.6745325102 0.000000 0.134E-12 -153.6423008521 0.000000 0.127E-11 -153.5326510375 0.000002 0.110E-04
|
||
|
|
3 -153.6745325102 0.000000 0.507E-13 -153.6423008521 0.000000 0.774E-12 -153.5326542295 0.000002 0.464E-05
|
||
|
|
4 -153.6745325102 0.000000 0.273E-12 -153.6423008521 0.000000 0.425E-12 -153.5326563150 0.000002 0.465E-05
|
||
|
|
5 -153.6745325102 0.000000 0.120E-12 -153.6423008521 0.000000 0.997E-13 -153.5326576552 0.000001 0.221E-05
|
||
|
|
6 -153.6745325102 0.000000 0.815E-14 -153.6423008521 0.000000 0.770E-13 -153.5326584561 0.000001 0.447E-06
|
||
|
|
7 -153.6745325102 0.000000 0.468E-14 -153.6423008521 0.000000 0.543E-13 -153.5326589565 0.000001 0.337E-06
|
||
|
|
8 -153.6745325102 0.000000 0.251E-14 -153.6423008521 0.000000 0.200E-13 -153.5326593489 0.000001 0.323E-06
|
||
|
|
9 -153.6745325102 0.000000 0.154E-14 -153.6423008521 0.000000 0.144E-13 -153.5326596592 0.000001 0.556E-06
|
||
|
|
10 -153.6745325102 0.000000 0.891E-15 -153.6423008521 0.000000 0.762E-14 -153.5326599569 0.000000 0.552E-06
|
||
|
|
11 -153.6745325102 0.000000 0.101E-14 -153.6423008521 0.000000 0.498E-14 -153.5326602833 0.000000 0.348E-06
|
||
|
|
12 -153.6745325102 0.000000 0.306E-15 -153.6423008521 0.000000 0.262E-14 -153.5326605289 0.000000 0.291E-06
|
||
|
|
13 -153.6745325102 0.000000 0.857E-16 -153.6423008521 0.000000 0.136E-14 -153.5326606706 0.000000 0.194E-06
|
||
|
|
14 -153.6745325102 0.000000 0.448E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06
|
||
|
|
1 -153.6745325102 0.000000 0.447E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06
|
||
|
|
2 -153.6745325102 0.000000 0.158E-16 -153.6423008521 0.000000 0.356E-15 -153.5326608324 0.000000 0.304E-05
|
||
|
|
3 -153.6745325102 0.000000 0.105E-16 -153.6423008521 0.000000 0.258E-15 -153.5326608644 0.000000 0.113E-06
|
||
|
|
4 -153.6745325102 0.000000 0.667E-17 -153.6423008521 0.000000 0.225E-15 -153.5326608973 0.000000 0.910E-07
|
||
|
|
5 -153.6745325102 0.000000 0.355E-17 -153.6423008521 0.000000 0.116E-15 -153.5326609190 0.000000 0.508E-07
|
||
|
|
6 -153.6745325102 0.000000 0.206E-17 -153.6423008521 0.000000 0.975E-16 -153.5326609289 0.000000 0.393E-07
|
||
|
|
7 -153.6745325102 0.000000 0.183E-17 -153.6423008521 0.000000 0.567E-16 -153.5326609357 0.000000 0.325E-07
|
||
|
|
8 -153.6745325102 0.000000 0.482E-18 -153.6423008521 0.000000 0.415E-16 -153.5326609403 0.000000 0.249E-07
|
||
|
|
9 -153.6745325102 0.000000 0.281E-18 -153.6423008521 0.000000 0.194E-16 -153.5326609441 0.000000 0.149E-07
|
||
|
|
10 -153.6745325102 0.000000 0.202E-18 -153.6423008521 0.000000 0.109E-16 -153.5326609479 0.000000 0.670E-08
|
||
|
|
11 -153.6745325102 0.000000 0.235E-18 -153.6423008521 0.000000 0.602E-17 -153.5326609511 0.000000 0.505E-08
|
||
|
|
12 -153.6745325102 0.000000 0.380E-19 -153.6423008521 0.000000 0.289E-17 -153.5326609539 0.000000 0.558E-08
|
||
|
|
13 -153.6745325102 0.000000 0.118E-18 -153.6423008521 0.000000 0.216E-17 -153.5326609560 0.000000 0.377E-08
|
||
|
|
14 -153.6745325102 0.000000 0.796E-19 -153.6423008521 0.000000 0.237E-17 -153.5326609576 0.000000 0.140E-08
|
||
|
|
1 -153.6745325102 0.000000 0.546E-19 -153.6423008521 0.000000 0.229E-17 -153.5326609576 0.000000 0.140E-08
|
||
|
|
2 -153.6745325102 0.000000 0.261E-19 -153.6423008521 0.000000 0.106E-17 -153.5326609584 0.000000 0.182E-07
|
||
|
|
3 -153.6745325102 0.000000 0.708E-20 -153.6423008521 0.000000 0.546E-18 -153.5326609593 0.000000 0.667E-06
|
||
|
|
4 -153.6745325102 0.000000 0.221E-19 -153.6423008521 0.000000 0.474E-18 -153.5326609593 0.000000 0.566E-08
|
||
|
|
5 -153.6745325102 0.000000 0.865E-20 -153.6423008521 0.000000 0.356E-18 -153.5326609597 0.000000 0.136E-08
|
||
|
|
6 -153.6745325102 0.000000 0.621E-20 -153.6423008521 0.000000 0.125E-18 -153.5326609601 0.000000 0.544E-09
|
||
|
|
7 -153.6745325102 0.000000 0.678E-21 -153.6423008521 0.000000 0.751E-19 -153.5326609604 0.000000 0.119E-08
|
||
|
|
8 -153.6745325102 0.000000 0.216E-20 -153.6423008521 0.000000 0.420E-19 -153.5326609607 0.000000 0.869E-09
|
||
|
|
9 -153.6745325102 0.000000 0.969E-21 -153.6423008521 0.000000 0.249E-19 -153.5326609609 0.000000 0.384E-09
|
||
|
|
10 -153.6745325102 0.000000 0.174E-20 -153.6423008521 0.000000 0.194E-19 -153.5326609611 0.000000 0.705E-09
|
||
|
|
11 -153.6745325102 0.000000 0.397E-21 -153.6423008521 0.000000 0.114E-19 -153.5326609613 0.000000 0.755E-09
|
||
|
|
12 -153.6745325102 0.000000 0.540E-21 -153.6423008521 0.000000 0.356E-20 -153.5326609614 0.000000 0.520E-09
|
||
|
|
13 -153.6745325102 0.000000 0.337E-20 -153.6423008521 0.000000 0.258E-20 -153.5326609615 0.000000 0.316E-09
|
||
|
|
14 -153.6745325102 0.000000 0.117E-19 -153.6423008521 0.000000 0.147E-19 -153.5326609616 0.000000 0.247E-09
|
||
|
|
1 -153.6745325102 0.000000 0.125E-21 -153.6423008521 0.000000 0.344E-20 -153.5326609616 0.000000 0.247E-09
|
||
|
|
2 -153.6745325102 0.000000 0.191E-21 -153.6423008521 0.000000 0.137E-20 -153.5326609616 0.000000 0.956E-10
|
||
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.050159 GB ] [ VIRT MEM : 32.343060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 675.470473 s ] [ CPU TIME: 43529.607687 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.047909 GB ] [ VIRT MEM : 32.340706 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 675.471244 s ] [ CPU TIME: 43529.664072 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6745325101697
|
||
|
|
* S^2 of state 1 0.6363643651719612E-22
|
||
|
|
* Energy of state 2 -153.6423008521252
|
||
|
|
* S^2 of state 2 0.1341561182357661E-19
|
||
|
|
* Energy of state 3 -153.5326609615944
|
||
|
|
* S^2 of state 3 0.7355566848187490E-09
|
||
|
|
N_det = 5241
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.674532510170
|
||
|
|
2 -153.642300852125
|
||
|
|
3 -153.532660961594
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 3.223165804450900E-002
|
||
|
|
3 0.141871548575295
|
||
|
|
* Saved determinants 5241
|
||
|
|
Wall time: 0:11:20
|
||
|
|
|