343 lines
16 KiB
Plaintext
343 lines
16 KiB
Plaintext
Date: 25/01/2021 21:06:41
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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://172.28.0.98:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033408 s ] [ CPU TIME: 0.030623 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037736 s ] [ CPU TIME: 0.031344 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 : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059545 s ] [ CPU TIME: 0.629900 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062302 s ] [ CPU TIME: 0.773380 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062841 s ] [ CPU TIME: 0.801999 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066509 s ] [ CPU TIME: 0.992996 s ] <<<<< ..
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* mo_num 80
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021332 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091912 s ] [ CPU TIME: 2.062894 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021332 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092557 s ] [ CPU TIME: 2.104514 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108993 s ] [ CPU TIME: 3.120854 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110803 s ] [ CPU TIME: 3.237307 s ] <<<<< ..
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.136107 s ] [ CPU TIME: 4.853639 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024597 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148676 s ] [ CPU TIME: 5.597921 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024639 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167576 s ] [ CPU TIME: 6.801759 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 7.022754 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024677 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175120 s ] [ CPU TIME: 7.250828 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024815 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183873 s ] [ CPU TIME: 7.805939 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024815 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185407 s ] [ CPU TIME: 7.905517 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026291 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.348808 s ] [ CPU TIME: 17.119007 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.351937 s ] [ CPU TIME: 17.327315 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355133 s ] [ CPU TIME: 17.540081 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026443 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.357654 s ] [ CPU TIME: 17.707528 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 : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 107.804962000000 s
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wall time : 1.85117506980896 s ( x 58.2359625289927 )
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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 : 0.075893 GB ] [ VIRT MEM : 5.169720 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.038270 s ] [ CPU TIME: 115.783935 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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1.190476 % in 3.72312593460083 s 99.3975372314453 MB
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Molecular integrals provided:
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Size of MO map 99.3803520202637 MB
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Number of MO integrals: 5209099
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cpu time : 297.772666000000 s
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wall time : 4.54079294204712 s ( x 65.5772394382193 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.097939 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.872687 s ] [ CPU TIME: 434.618434 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.097939 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.891575 s ] [ CPU TIME: 435.320491 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.913986 s ] [ CPU TIME: 436.742827 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.915039 s ] [ CPU TIME: 436.814729 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.918638 s ] [ CPU TIME: 437.065482 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.927557 s ] [ CPU TIME: 437.679654 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.100090 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.930518 s ] [ CPU TIME: 437.886181 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 : 1.100090 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.931879 s ] [ CPU TIME: 437.980558 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.932798 s ] [ CPU TIME: 438.044619 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.933088 s ] [ CPU TIME: 438.065213 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.933377 s ] [ CPU TIME: 438.085903 s ] <<<<< ..
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* Energy of state 1 -153.5938768068324
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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 : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.934278 s ] [ CPU TIME: 438.148765 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 76
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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
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 1.136375 GB ] [ VIRT MEM : 7.868755 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.995821 s ] [ CPU TIME: 442.448037 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.136623 GB ] [ VIRT MEM : 7.871742 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.996789 s ] [ CPU TIME: 442.517444 s ] <<<<< ..
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.143707 GB ] [ VIRT MEM : 7.877716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.009491 s ] [ CPU TIME: 443.417829 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.143707 GB ] [ VIRT MEM : 7.877716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.010338 s ] [ CPU TIME: 443.478556 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.144642 GB ] [ VIRT MEM : 7.877720 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.011247 s ] [ CPU TIME: 443.535770 s ] <<<<< ..
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* Number of unique beta determinants 661
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.880718 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.018577 s ] [ CPU TIME: 444.020438 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 661
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.883717 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.028481 s ] [ CPU TIME: 444.721725 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.883717 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.028766 s ] [ CPU TIME: 444.742540 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 1321
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.3829188644886017E-02
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -153.5782996016 0.012791 0.354E+01 -153.6277200222 1.486329 0.190E+01
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2 -153.5963769585 0.001333 0.843E-01 -153.5399976671 0.013314 0.277E+01
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3 -153.5997198251 0.000024 0.862E-03 -153.5789070098 0.000415 0.201E-02
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4 -153.6001029028 0.000002 0.458E-04 -153.5806599138 0.000050 0.159E-03
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5 -153.6001784791 0.000001 0.138E-04 -153.5809210336 0.000017 0.421E-04
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6 -153.6001967629 0.000000 0.263E-05 -153.5809736225 0.000005 0.648E-05
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7 -153.6001998689 0.000000 0.386E-06 -153.5809822471 0.000001 0.259E-05
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8 -153.6002004312 0.000000 0.630E-07 -153.5809850822 0.000000 0.592E-06
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9 -153.6002005018 0.000000 0.109E-07 -153.5809855802 0.000000 0.729E-07
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10 -153.6002005165 0.000000 0.228E-08 -153.5809856650 0.000000 0.120E-07
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11 -153.6002005195 0.000000 0.531E-09 -153.5809856820 0.000000 0.268E-08
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12 -153.6002005201 0.000000 0.123E-09 -153.5809856856 0.000000 0.765E-09
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13 -153.6002005203 0.000000 0.385E-10 -153.5809856866 0.000000 0.307E-09
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14 -153.6002005203 0.000000 0.192E-10 -153.5809856869 0.000000 0.118E-09
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1 -153.6002005203 0.000000 0.192E-10 -153.5809856869 0.000000 0.118E-09
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2 -153.6002005203 0.000000 0.146E-10 -153.5809856870 0.000000 0.786E-09
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3 -153.6002005203 0.000000 0.106E-10 -153.5809856871 0.000000 0.666E-09
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4 -153.6002005203 0.000000 0.465E-11 -153.5809856871 0.000000 0.933E-10
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====== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 1.152367 GB ] [ VIRT MEM : 7.896095 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.534949 s ] [ CPU TIME: 480.916784 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.152367 GB ] [ VIRT MEM : 7.896095 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.535255 s ] [ CPU TIME: 480.938861 s ] <<<<< ..
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* Energy of state 1 -153.6002005203304
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* S^2 of state 1 0.8516320816109917E-11
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* Energy of state 2 -153.5809856871306
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* S^2 of state 2 0.3222658974402862E-10
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N_det = 1321
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******************************
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Energies of the states:
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1 -153.600200520330
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2 -153.580985687131
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******************************
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Excitation energies
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2 1.921483319981121E-002
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* Saved determinants 1321
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Wall time: 0:00:09
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