471 lines
31 KiB
Plaintext
471 lines
31 KiB
Plaintext
Date: 14/02/2021 17:22:31
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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://172.28.0.139:41279
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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: 0.054974 s ] [ CPU TIME: 0.030201 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: 0.064225 s ] [ CPU TIME: 0.030739 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 : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130968 s ] [ CPU TIME: 2.678165 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139105 s ] [ CPU TIME: 3.059705 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139772 s ] [ CPU TIME: 3.091017 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143407 s ] [ CPU TIME: 3.261126 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 : 0.022060 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167077 s ] [ CPU TIME: 4.195175 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167657 s ] [ CPU TIME: 4.225825 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176588 s ] [ CPU TIME: 4.667012 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178050 s ] [ CPU TIME: 4.743604 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 : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.208146 s ] [ CPU TIME: 6.305602 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025341 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.225481 s ] [ CPU TIME: 7.178548 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025383 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.250968 s ] [ CPU TIME: 8.542308 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025394 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254687 s ] [ CPU TIME: 8.731180 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025417 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.258850 s ] [ CPU TIME: 8.939250 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025558 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.263986 s ] [ CPU TIME: 9.210891 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025558 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.264578 s ] [ CPU TIME: 9.243720 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027035 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.375889 s ] [ CPU TIME: 14.291611 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027203 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.378449 s ] [ CPU TIME: 14.435638 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027214 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.380939 s ] [ CPU TIME: 14.575549 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027218 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.382940 s ] [ CPU TIME: 14.688462 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 : 79.0989800000000 s
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wall time : 1.47493505477905 s ( x 53.6287884295008 )
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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 : 0.076313 GB ] [ VIRT MEM : 5.170460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.741618 s ] [ CPU TIME: 88.482511 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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82.14286 % in 3.73062515258789 s 99.5242614746094 MB
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Molecular integrals provided:
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Size of MO map 99.5242996215820 MB
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Number of MO integrals: 5250411
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cpu time : 297.651578000000 s
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wall time : 4.50259399414062 s ( x 66.1066883639395 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.101437 GB ] [ VIRT MEM : 7.739166 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.565043 s ] [ CPU TIME: 407.874677 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.101437 GB ] [ VIRT MEM : 7.739166 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.600022 s ] [ CPU TIME: 408.434803 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.102982 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.614657 s ] [ CPU TIME: 409.340149 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.102982 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.615568 s ] [ CPU TIME: 409.400827 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.103207 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.618993 s ] [ CPU TIME: 409.628753 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.103207 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.626708 s ] [ CPU TIME: 410.144415 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.103401 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.630200 s ] [ CPU TIME: 410.381118 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 : 1.103401 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.631633 s ] [ CPU TIME: 410.477650 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.632841 s ] [ CPU TIME: 410.554428 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.633113 s ] [ CPU TIME: 410.573849 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.633388 s ] [ CPU TIME: 410.593168 s ] <<<<< ..
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* Energy of state 1 -153.5950977684925
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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 : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.634430 s ] [ CPU TIME: 410.664674 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 : 1.156796 GB ] [ VIRT MEM : 7.866348 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.679837 s ] [ CPU TIME: 413.792223 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.157040 GB ] [ VIRT MEM : 7.871574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.681006 s ] [ CPU TIME: 413.874967 s ] <<<<< ..
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.164700 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.695047 s ] [ CPU TIME: 414.859767 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.164700 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.696097 s ] [ CPU TIME: 414.934011 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.164944 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.697117 s ] [ CPU TIME: 414.999608 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 : 1.165180 GB ] [ VIRT MEM : 7.882786 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.703482 s ] [ CPU TIME: 415.400083 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 : 1.165180 GB ] [ VIRT MEM : 7.885784 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.712958 s ] [ CPU TIME: 416.064037 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.885784 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.713233 s ] [ CPU TIME: 416.084109 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 3
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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 Energy S^2 Residual
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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1 -153.5950986770 0.000000 0.550E-02 -153.5613921749 0.000000 0.339E-01 -153.6474680502 1.999999 0.248E-01
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2 -153.5994223339 0.000000 0.282E-03 -153.5801711637 0.000000 0.154E-02 -152.3272517402 0.000109 0.902E+03
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3 -153.5997454587 0.000000 0.305E-04 -153.5814880212 0.000000 0.101E-03 -152.9657391913 0.001721 0.329E+02
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4 -153.5998049447 0.000000 0.590E-05 -153.5816980586 0.000000 0.409E-04 -153.1974086628 0.010589 0.235E+01
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5 -153.5998145851 0.000000 0.103E-05 -153.5817419834 0.000000 0.367E-05 -153.3541230523 0.445914 0.121E+02
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6 -153.5998158221 0.000000 0.184E-06 -153.5817474569 0.000000 0.857E-06 -153.3351016750 0.024151 0.276E+00
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7 -153.5998160648 0.000000 0.316E-07 -153.5817491764 0.000000 0.237E-06 -153.3458685633 0.024602 0.103E+01
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8 -153.5998161094 0.000000 0.633E-08 -153.5817494860 0.000000 0.437E-07 -153.3498443723 0.010185 0.130E+00
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9 -153.5998161177 0.000000 0.165E-08 -153.5817495351 0.000000 0.815E-08 -153.3518501150 0.010648 0.449E-01
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10 -153.5998161196 0.000000 0.354E-09 -153.5817495453 0.000000 0.166E-08 -153.3533068512 0.013015 0.196E-01
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11 -153.5998161201 0.000000 0.594E-10 -153.5817495474 0.000000 0.313E-09 -153.3625373238 0.067645 0.343E-01
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12 -153.5998161201 0.000000 0.830E-11 -153.5817495479 0.000000 0.634E-10 -153.3696247565 0.079053 0.295E-01
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13 -153.5998161201 0.000000 0.219E-11 -153.5817495480 0.000000 0.137E-10 -153.3752064076 0.084896 0.223E-01
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14 -153.5998161201 0.000000 0.997E-12 -153.5817495480 0.000000 0.432E-11 -153.3885805298 0.131956 0.729E-01
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1 -153.5998161201 0.000000 0.994E-12 -153.5817495480 0.000000 0.432E-11 -153.3885805298 0.131956 0.729E-01
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2 -153.5998161201 0.000000 0.321E-11 -153.5817495480 0.000000 0.608E-11 -153.4028575365 0.128008 0.721E-01
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3 -153.5998161201 0.000000 0.250E-10 -153.5817495480 0.000000 0.772E-10 -153.4516045716 0.489514 0.684E+02
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4 -153.5998161201 0.000000 0.842E-11 -153.5817495480 0.000000 0.146E-10 -153.4214483458 0.096909 0.252E+00
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5 -153.5998161201 0.000000 0.428E-11 -153.5817495480 0.000000 0.564E-11 -153.4287935209 0.095198 0.254E-01
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6 -153.5998161201 0.000000 0.102E-11 -153.5817495480 0.000000 0.829E-12 -153.4337880011 0.093997 0.197E-01
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7 -153.5998161201 0.000000 0.118E-12 -153.5817495480 0.000000 0.158E-12 -153.4374713140 0.094766 0.589E-02
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8 -153.5998161201 0.000000 0.232E-14 -153.5817495480 0.000000 0.889E-14 -153.4401551916 0.089912 0.944E-01
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9 -153.5998161201 0.000000 0.156E-14 -153.5817495480 0.000000 0.437E-14 -153.4419511099 0.085518 0.351E-01
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10 -153.5998161201 0.000000 0.218E-15 -153.5817495480 0.000000 0.710E-15 -153.4423552694 0.072886 0.796E-02
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11 -153.5998161201 0.000000 0.201E-15 -153.5817495480 0.000000 0.712E-15 -153.4421000711 0.053340 0.217E-02
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12 -153.5998161201 0.000000 0.185E-16 -153.5817495480 0.000000 0.789E-16 -153.4422282325 0.030925 0.283E+00
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13 -153.5998161201 0.000000 0.963E-17 -153.5817495480 0.000000 0.558E-16 -153.4425549205 0.016804 0.220E+00
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14 -153.5998161201 0.000000 0.244E-17 -153.5817495480 0.000000 0.167E-16 -153.4430064207 0.006652 0.103E+00
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1 -153.5998161201 0.000000 0.245E-17 -153.5817495480 0.000000 0.166E-16 -153.4430064207 0.006652 0.103E+00
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2 -153.5998161201 0.000000 0.792E-18 -153.5817495480 0.000000 0.363E-17 -153.4454805866 0.029364 0.483E+01
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3 -153.5998161201 0.000000 0.373E-18 -153.5817495480 0.000000 0.452E-17 -153.4434664179 0.005839 0.246E-02
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4 -153.5998161201 0.000000 0.509E-18 -153.5817495480 0.000000 0.183E-16 -153.4436070909 0.006034 0.304E-02
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5 -153.5998161201 0.000000 0.102E-18 -153.5817495480 0.000000 0.383E-17 -153.4436052136 0.005696 0.361E-02
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6 -153.5998161201 0.000000 0.140E-19 -153.5817495480 0.000000 0.249E-18 -153.4436122788 0.004270 0.401E-02
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7 -153.5998161201 0.000000 0.102E-19 -153.5817495480 0.000000 0.307E-19 -153.4437224367 0.003029 0.198E-02
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8 -153.5998161201 0.000000 0.202E-20 -153.5817495480 0.000000 0.884E-20 -153.4439254228 0.003049 0.102E+00
|
|
9 -153.5998161201 0.000000 0.477E-20 -153.5817495480 0.000000 0.721E-20 -153.4440014655 0.002396 0.285E-01
|
|
10 -153.5998161201 0.000000 0.122E-20 -153.5817495480 0.000000 0.725E-21 -153.4440439658 0.002104 0.257E-01
|
|
11 -153.5998161201 0.000000 0.422E-21 -153.5817495480 0.000000 0.601E-20 -153.4440731900 0.001700 0.397E-01
|
|
12 -153.5998161201 0.000000 0.103E-19 -153.5817495480 0.000000 0.499E-21 -153.4440773443 0.001099 0.553E-02
|
|
13 -153.5998161201 0.000000 0.164E-20 -153.5817495480 0.000000 0.145E-20 -153.4441209300 0.001056 0.539E-01
|
|
14 -153.5998161201 0.000000 0.313E-20 -153.5817495480 0.000000 0.133E-19 -153.4441121945 0.000461 0.561E-02
|
|
1 -153.5998161201 0.000000 0.302E-22 -153.5817495480 0.000000 0.501E-22 -153.4441121945 0.000461 0.561E-02
|
|
2 -153.5998161201 0.000000 0.314E-21 -153.5817495480 0.000000 0.266E-21 -153.4476389681 0.035964 0.716E+01
|
|
3 -153.5998161201 0.000000 0.361E-21 -153.5817495480 0.000000 0.707E-21 -153.4441300560 0.000454 0.452E-02
|
|
4 -153.5998161201 0.000000 0.458E-21 -153.5817495480 0.000000 0.158E-20 -153.4441318558 0.000330 0.742E-04
|
|
5 -153.5998161201 0.000000 0.661E-23 -153.5817495480 0.000000 0.135E-20 -153.4441371226 0.000254 0.203E-02
|
|
6 -153.5998161201 0.000000 0.204E-20 -153.5817495480 0.000000 0.867E-21 -153.4441394512 0.000172 0.131E-04
|
|
7 -153.5998161201 0.000000 0.204E-20 -153.5817495480 0.000000 0.210E-20 -153.4441433559 0.000132 0.195E-02
|
|
8 -153.5998161201 0.000000 0.515E-21 -153.5817495480 0.000000 0.126E-19 -153.4441463478 0.000097 0.241E-02
|
|
9 -153.5998161201 0.000000 0.116E-20 -153.5817495480 0.000000 0.584E-20 -153.4441490164 0.000062 0.234E-02
|
|
10 -153.5998161201 0.000000 0.207E-21 -153.5817495480 0.000000 0.249E-21 -153.4441506231 0.000039 0.640E-03
|
|
11 -153.5998161201 0.000000 0.243E-21 -153.5817495480 0.000000 0.712E-22 -153.4441521844 0.000030 0.399E-05
|
|
12 -153.5998161201 0.000000 0.676E-20 -153.5817495480 0.000000 0.709E-20 -153.4441540745 0.000025 0.124E-04
|
|
13 -153.5998161201 0.000000 0.401E-22 -153.5817495480 0.000000 0.244E-20 -153.4441570857 0.000021 0.245E-04
|
|
14 -153.5998161201 0.000000 0.114E-20 -153.5817495480 0.000000 0.926E-21 -153.4441609009 0.000019 0.175E-04
|
|
1 -153.5998161201 0.000000 0.320E-22 -153.5817495480 0.000000 0.790E-22 -153.4441609009 0.000019 0.175E-04
|
|
2 -153.5998161201 0.000000 0.135E-21 -153.5817495480 0.000000 0.358E-21 -153.4441668497 0.000060 0.940E-02
|
|
3 -153.5998161201 0.000000 0.385E-22 -153.5817495480 0.000000 0.202E-21 -153.4441628333 0.000012 0.145E-05
|
|
4 -153.5998161201 0.000000 0.651E-21 -153.5817495480 0.000000 0.529E-22 -153.4441633937 0.000011 0.196E-04
|
|
5 -153.5998161201 0.000000 0.173E-20 -153.5817495480 0.000000 0.138E-21 -153.4441636151 0.000010 0.619E-05
|
|
6 -153.5998161201 0.000000 0.656E-21 -153.5817495480 0.000000 0.151E-20 -153.4441638484 0.000006 0.111E-05
|
|
7 -153.5998161201 0.000000 0.225E-21 -153.5817495480 0.000000 0.300E-20 -153.4441643268 0.000005 0.193E-04
|
|
8 -153.5998161201 0.000000 0.663E-22 -153.5817495480 0.000000 0.666E-20 -153.4441647616 0.000004 0.144E-04
|
|
9 -153.5998161201 0.000000 0.651E-21 -153.5817495480 0.000000 0.298E-21 -153.4441653141 0.000004 0.326E-04
|
|
10 -153.5998161201 0.000000 0.283E-21 -153.5817495480 0.000000 0.350E-21 -153.4441658480 0.000004 0.402E-04
|
|
11 -153.5998161201 0.000000 0.301E-21 -153.5817495480 0.000000 0.917E-21 -153.4441663383 0.000004 0.272E-04
|
|
12 -153.5998161201 0.000000 0.253E-20 -153.5817495480 0.000000 0.409E-20 -153.4441667999 0.000005 0.587E-05
|
|
13 -153.5998161201 0.000000 0.139E-19 -153.5817495480 0.000000 0.233E-20 -153.4441671883 0.000005 0.136E-05
|
|
14 -153.5998161201 0.000000 0.706E-20 -153.5817495480 0.000000 0.140E-21 -153.4441675190 0.000005 0.129E-04
|
|
1 -153.5998161201 0.000000 0.268E-21 -153.5817495480 0.000000 0.368E-21 -153.4441675190 0.000005 0.129E-04
|
|
2 -153.5998161201 0.000000 0.322E-22 -153.5817495480 0.000000 0.246E-21 -153.4441702123 0.000030 0.519E-02
|
|
3 -153.5998161201 0.000000 0.357E-24 -153.5817495480 0.000000 0.150E-20 -153.4441678284 0.000006 0.313E-03
|
|
4 -153.5998161201 0.000000 0.802E-21 -153.5817495480 0.000000 0.953E-22 -153.4441677618 0.000003 0.127E-05
|
|
5 -153.5998161201 0.000000 0.202E-21 -153.5817495480 0.000000 0.163E-21 -153.4441678404 0.000003 0.262E-06
|
|
6 -153.5998161201 0.000000 0.233E-24 -153.5817495480 0.000000 0.445E-20 -153.4441678973 0.000002 0.159E-05
|
|
7 -153.5998161201 0.000000 0.189E-21 -153.5817495480 0.000000 0.190E-21 -153.4441679516 0.000001 0.116E-04
|
|
8 -153.5998161201 0.000000 0.689E-22 -153.5817495480 0.000000 0.532E-21 -153.4441680140 0.000001 0.410E-05
|
|
9 -153.5998161201 0.000000 0.166E-21 -153.5817495480 0.000000 0.176E-20 -153.4441680914 0.000001 0.363E-05
|
|
10 -153.5998161201 0.000000 0.155E-20 -153.5817495480 0.000000 0.661E-21 -153.4441681469 0.000001 0.373E-05
|
|
11 -153.5998161201 0.000000 0.256E-20 -153.5817495480 0.000000 0.308E-20 -153.4441681853 0.000001 0.156E-05
|
|
12 -153.5998161201 0.000000 0.345E-20 -153.5817495480 0.000000 0.269E-22 -153.4441682239 0.000001 0.277E-07
|
|
13 -153.5998161201 0.000000 0.639E-21 -153.5817495480 0.000000 0.713E-22 -153.4441682674 0.000000 0.182E-05
|
|
14 -153.5998161201 0.000000 0.646E-21 -153.5817495480 0.000000 0.223E-21 -153.4441683192 0.000000 0.337E-05
|
|
1 -153.5998161201 0.000000 0.806E-23 -153.5817495480 0.000000 0.164E-21 -153.4441683192 0.000000 0.337E-05
|
|
2 -153.5998161201 0.000000 0.497E-22 -153.5817495480 0.000000 0.400E-22 -153.4447470896 0.005792 0.119E+01
|
|
3 -153.5998161201 0.000000 0.494E-21 -153.5817495480 0.000000 0.272E-21 -153.4441683477 0.000000 0.416E-06
|
|
4 -153.5998161201 0.000000 0.269E-21 -153.5817495480 0.000000 0.863E-21 -153.4441683598 0.000000 0.589E-05
|
|
5 -153.5998161201 0.000000 0.213E-22 -153.5817495480 0.000000 0.815E-21 -153.4441683616 0.000000 0.193E-06
|
|
6 -153.5998161201 0.000000 0.438E-21 -153.5817495480 0.000000 0.298E-21 -153.4441683665 0.000000 0.520E-07
|
|
7 -153.5998161201 0.000000 0.143E-21 -153.5817495480 0.000000 0.158E-21 -153.4441683723 0.000000 0.213E-06
|
|
8 -153.5998161201 0.000000 0.320E-20 -153.5817495480 0.000000 0.128E-21 -153.4441683791 0.000000 0.340E-06
|
|
9 -153.5998161201 0.000000 0.182E-20 -153.5817495480 0.000000 0.282E-20 -153.4441683879 0.000000 0.122E-05
|
|
10 -153.5998161201 0.000000 0.373E-22 -153.5817495480 0.000000 0.781E-21 -153.4441683965 0.000000 0.134E-05
|
|
11 -153.5998161201 0.000000 0.181E-20 -153.5817495480 0.000000 0.114E-20 -153.4441684051 0.000000 0.652E-06
|
|
12 -153.5998161201 0.000000 0.588E-20 -153.5817495480 0.000000 0.194E-20 -153.4441684128 0.000000 0.148E-07
|
|
13 -153.5998161201 0.000000 0.714E-20 -153.5817495480 0.000000 0.178E-21 -153.4441684191 0.000000 0.677E-07
|
|
14 -153.5998161201 0.000000 0.956E-22 -153.5817495480 0.000000 0.504E-20 -153.4441684242 0.000000 0.263E-06
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.175198 GB ] [ VIRT MEM : 7.902077 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.034426 s ] [ CPU TIME: 580.247729 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.175198 GB ] [ VIRT MEM : 7.902077 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.034997 s ] [ CPU TIME: 580.288682 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 8
|
|
* Number of determinants 1321
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.5944125354290009E-02
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.5998161201 0.000000 0.141E-21 -153.5817495480 0.000000 0.157E-21 -153.4441684242 0.000000 0.263E-06
|
|
2 -153.5998161201 0.000000 0.937E-21 -153.5817495480 0.000000 0.654E-21 -153.4441685210 0.000001 0.194E-03
|
|
3 -153.5998161201 0.000000 0.189E-21 -153.5817495480 0.000000 0.278E-21 -153.4441684267 0.000000 0.448E-06
|
|
4 -153.5998161201 0.000000 0.789E-21 -153.5817495480 0.000000 0.110E-20 -153.4441684302 0.000000 0.515E-05
|
|
5 -153.5998161201 0.000000 0.114E-20 -153.5817495480 0.000000 0.792E-22 -153.4441684286 0.000000 0.270E-06
|
|
6 -153.5998161201 0.000000 0.623E-20 -153.5817495480 0.000000 0.147E-20 -153.4441684295 0.000000 0.878E-07
|
|
7 -153.5998161201 0.000000 0.462E-20 -153.5817495480 0.000000 0.904E-21 -153.4441684303 0.000000 0.425E-08
|
|
8 -153.5998161201 0.000000 0.836E-22 -153.5817495480 0.000000 0.673E-20 -153.4441684310 0.000000 0.106E-07
|
|
9 -153.5998161201 0.000000 0.215E-21 -153.5817495480 0.000000 0.969E-20 -153.4441684317 0.000000 0.214E-08
|
|
10 -153.5998161201 0.000000 0.346E-23 -153.5817495480 0.000000 0.153E-20 -153.4441684325 0.000000 0.258E-08
|
|
11 -153.5998161201 0.000000 0.824E-21 -153.5817495480 0.000000 0.744E-21 -153.4441684330 0.000000 0.103E-08
|
|
12 -153.5998161201 0.000000 0.609E-20 -153.5817495480 0.000000 0.731E-20 -153.4441684335 0.000000 0.382E-09
|
|
13 -153.5998161201 0.000000 0.984E-20 -153.5817495480 0.000000 0.449E-20 -153.4441684340 0.000000 0.320E-09
|
|
14 -153.5998161201 0.000000 0.163E-20 -153.5817495480 0.000000 0.151E-19 -153.4441684344 0.000000 0.284E-09
|
|
1 -153.5998161201 0.000000 0.305E-21 -153.5817495480 0.000000 0.583E-21 -153.4441684344 0.000000 0.284E-09
|
|
2 -153.5998161201 0.000000 0.269E-21 -153.5817495480 0.000000 0.526E-21 -153.4441684346 0.000000 0.244E-08
|
|
3 -153.5998161201 0.000000 0.296E-21 -153.5817495480 0.000000 0.322E-20 -153.4441684347 0.000000 0.238E-08
|
|
4 -153.5998161201 0.000000 0.419E-20 -153.5817495480 0.000000 0.396E-22 -153.4441684347 0.000000 0.239E-08
|
|
5 -153.5998161201 0.000000 0.156E-20 -153.5817495480 0.000000 0.313E-20 -153.4441684347 0.000000 0.143E-09
|
|
6 -153.5998161201 0.000000 0.626E-20 -153.5817495480 0.000000 0.313E-21 -153.4441684348 0.000000 0.155E-08
|
|
7 -153.5998161201 0.000000 0.123E-20 -153.5817495480 0.000000 0.469E-21 -153.4441684348 0.000000 0.901E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.179249 GB ] [ VIRT MEM : 7.903332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.478404 s ] [ CPU TIME: 611.689511 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.179249 GB ] [ VIRT MEM : 7.903332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.478747 s ] [ CPU TIME: 611.714401 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.5998161201486
|
|
* S^2 of state 1 0.1594397291963604E-25
|
|
* Energy of state 2 -153.5817495479938
|
|
* S^2 of state 2 0.3151638799710718E-24
|
|
* Energy of state 3 -153.4441684347645
|
|
* S^2 of state 3 0.1875923923333371E-09
|
|
N_det = 1321
|
|
******************************
|
|
Energies of the states:
|
|
1 -153.599816120149
|
|
2 -153.581749547994
|
|
3 -153.444168434765
|
|
******************************
|
|
Excitation energies
|
|
2 1.806657215482232E-002
|
|
3 0.155647685384025
|
|
* Saved determinants 1321
|
|
Wall time: 0:00:12
|
|
|