264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:01:57
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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_1.0
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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 : 0.014446 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000211 s ] [ CPU TIME: 0.005098 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014446 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000372 s ] [ CPU TIME: 0.005199 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001752 s ] [ CPU TIME: 0.008500 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 : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002326 s ] [ CPU TIME: 0.012790 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002792 s ] [ CPU TIME: 0.016232 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003153 s ] [ CPU TIME: 0.018900 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003489 s ] [ CPU TIME: 0.021400 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 : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009184 s ] [ CPU TIME: 0.064730 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009547 s ] [ CPU TIME: 0.067415 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009982 s ] [ CPU TIME: 0.070621 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010379 s ] [ CPU TIME: 0.073571 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 : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010997 s ] [ CPU TIME: 0.078135 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011415 s ] [ CPU TIME: 0.081202 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011757 s ] [ CPU TIME: 0.083721 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012448 s ] [ CPU TIME: 0.088746 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013031 s ] [ CPU TIME: 0.093005 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013735 s ] [ CPU TIME: 0.097989 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014514 s ] [ CPU TIME: 0.103997 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015038 s ] [ CPU TIME: 0.107753 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019251 s ] [ CPU TIME: 0.134335 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027308 s ] [ CPU TIME: 0.189400 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027743 s ] [ CPU TIME: 0.192265 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054483 s ] [ CPU TIME: 0.374535 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066595 s ] [ CPU TIME: 0.459571 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 : 19.7244840000000 s
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wall time : 2.47970795631409 s ( x 7.95435766932775 )
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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 : 0.024647 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.490530 s ] [ CPU TIME: 19.801355 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 : 0.025105 GB ] [ VIRT MEM : 0.859291 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.490897 s ] [ CPU TIME: 19.803675 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.486152648925781 MB
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Number of MO integrals: 24655
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cpu time : 0.455178000000000 s
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wall time : 5.703997611999512E-002 s ( x 7.97998230298065 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.056909561157227E-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 : 0.104504 GB ] [ VIRT MEM : 1.055630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.550308 s ] [ CPU TIME: 20.277892 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.104504 GB ] [ VIRT MEM : 1.055630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.550554 s ] [ CPU TIME: 20.279767 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 : 47.1299290000000 s
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wall time : 5.92568111419678 s ( x 7.95350409374643 )
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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 0.400226593017578 MB
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Number of MO ijkl_r3 integrals: 19579
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cpu time : 0.559598999999992 s
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wall time : 6.997013092041016E-002 s ( x 7.99768404944856 )
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Time to provide integral_on_top = 6.06712818145752
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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 : 0.154106 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.618318 s ] [ CPU TIME: 68.541982 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.154106 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.619149 s ] [ CPU TIME: 68.548003 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.154106 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.647597 s ] [ CPU TIME: 68.747417 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) = 1.37885266420309
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Wall time: 0:00:10
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