264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:01:36
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===============
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Quantum Package
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===============
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Git Commit: Cleaning dft with minor bugs corrections for md_sr_pbe
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Git Date : Fri Aug 7 16:56:49 2020 +0200
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Git SHA1 : 68c93406902aab10748e7d365afd5f8b81b74c95
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EZFIO Dir : H2O_0.25
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Task server running : tcp://130.120.229.139:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014572 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000254 s ] [ CPU TIME: 0.007682 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014572 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000470 s ] [ CPU TIME: 0.007837 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002264 s ] [ CPU TIME: 0.012885 s ] <<<<< ..
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* Number of inactive MOs 0
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Inactive MOs:
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* mo_label Natural
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* Number of determinants 200
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003358 s ] [ CPU TIME: 0.020961 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004101 s ] [ CPU TIME: 0.026448 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004697 s ] [ CPU TIME: 0.030851 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005374 s ] [ CPU TIME: 0.035846 s ] <<<<< ..
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Read mo_coef
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* Dimension of the psi arrays 100000
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Read psi_det
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* Number of unique beta determinants 53
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* Number of unique alpha determinants 53
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Read psi_coef 200 1
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* Number of active MOs 23
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Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23
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.. >>>>> [ IO READ: io_two_body_rdm_ab ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011444 s ] [ CPU TIME: 0.082390 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011811 s ] [ CPU TIME: 0.085098 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012234 s ] [ CPU TIME: 0.088236 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012667 s ] [ CPU TIME: 0.091422 s ] <<<<< ..
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AO map initialized : 45150
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013313 s ] [ CPU TIME: 0.096046 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013739 s ] [ CPU TIME: 0.099171 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014084 s ] [ CPU TIME: 0.101710 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014785 s ] [ CPU TIME: 0.106852 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015299 s ] [ CPU TIME: 0.110495 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015911 s ] [ CPU TIME: 0.114840 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016730 s ] [ CPU TIME: 0.121132 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017123 s ] [ CPU TIME: 0.123708 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020649 s ] [ CPU TIME: 0.143953 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028555 s ] [ CPU TIME: 0.204375 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029462 s ] [ CPU TIME: 0.211335 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055690 s ] [ CPU TIME: 0.395465 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024044 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069358 s ] [ CPU TIME: 0.491704 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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H 1.000000 0.000000 0.757200 -0.469200
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H 1.000000 0.000000 -0.757200 -0.469200
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O 6.000000 0.000000 0.000000 0.117300
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 0.9578 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 0.250909805297852 MB
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Number of AO integrals : 21772
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cpu time : 19.7306710000000 s
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wall time : 2.48014116287231 s ( x 7.95546289677698 )
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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 : 0.026329 GB ] [ VIRT MEM : 0.847591 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.493235 s ] [ CPU TIME: 19.825292 s ] <<<<< ..
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Buffers : 0.4180222 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.045132 GB ] [ VIRT MEM : 0.894512 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.494553 s ] [ CPU TIME: 19.834604 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.490940093994141 MB
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Number of MO integrals: 24449
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cpu time : 0.507176999999999 s
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wall time : 6.416106224060059E-002 s ( x 7.90474755698576 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.062870025634766E-003
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* Number of core MOs 0
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Core MOs:
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Core, Inactive and Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23
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MO ERF map initialized
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.. >>>>> [ IO READ: disk_access_mo_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.113796 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.560258 s ] [ CPU TIME: 20.354651 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.113796 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.560549 s ] [ CPU TIME: 20.356821 s ] <<<<< ..
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AO map initialized : 45150
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Providing the AO ijkl_r3 integrals
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Sorting the map
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AO ijkl_r3 integrals provided:
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Size of AO ijkl_r3 map : 0.250909805297852 MB
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Number of AO ERF integrals : 21468
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cpu time : 47.1348820000000 s
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wall time : 5.90017700195312 s ( x 7.98872338650129 )
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i
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|+++++++++++++++++++++++-----------------------------------------|
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j
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|+++++++++++++++++++++++-----------------------------------------|
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k
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|+++++++++++++++++++++++-----------------------------------------|
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l
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|+++++++++++++++++++++++-----------------------------------------|
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Providing the ijkl_r3 molecular integrals
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Buffers : 0.4180222 MB / core
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Molecular ijkl_r3 integrals provided:
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Size of MO ijkl_r3 map 0.417850494384766 MB
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Number of MO ijkl_r3 integrals: 19896
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cpu time : 0.543374000000000 s
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wall time : 6.794691085815430E-002 s ( x 7.99703758621706 )
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Time to provide integral_on_top = 6.02799201011658
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norm_u = 1.80993356296983
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nucl_dist 1.80993356296983
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dx = 1.809933562969833E-003
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.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165405 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.589120 s ] [ CPU TIME: 68.515965 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165405 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.589930 s ] [ CPU TIME: 68.521953 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165405 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.773852 s ] [ CPU TIME: 69.780579 s ] <<<<< ..
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r =
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0.000000000000000E+000 -1.43090062152067 -0.886659497645941
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r(1)
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0.000000000000000E+000 -1.43090062152066 -0.886659497645927
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integral_on_top(istate) = 1.43864445749448
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Wall time: 0:00:11
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