264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:02:27
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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_1e6
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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 : 0.014400 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000306 s ] [ CPU TIME: 0.008775 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014400 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000600 s ] [ CPU TIME: 0.009008 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002926 s ] [ CPU TIME: 0.015772 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 : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004761 s ] [ CPU TIME: 0.029147 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005205 s ] [ CPU TIME: 0.032453 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005527 s ] [ CPU TIME: 0.034829 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005966 s ] [ CPU TIME: 0.038104 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 : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011722 s ] [ CPU TIME: 0.082237 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012092 s ] [ CPU TIME: 0.084970 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012490 s ] [ CPU TIME: 0.087929 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012825 s ] [ CPU TIME: 0.090419 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 : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013472 s ] [ CPU TIME: 0.095120 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013790 s ] [ CPU TIME: 0.097490 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014186 s ] [ CPU TIME: 0.100400 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014824 s ] [ CPU TIME: 0.105058 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015388 s ] [ CPU TIME: 0.109151 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015998 s ] [ CPU TIME: 0.113598 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016830 s ] [ CPU TIME: 0.119999 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017371 s ] [ CPU TIME: 0.123921 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027258 s ] [ CPU TIME: 0.191347 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035085 s ] [ CPU TIME: 0.246063 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035718 s ] [ CPU TIME: 0.250426 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022671 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059216 s ] [ CPU TIME: 0.410449 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022671 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071581 s ] [ CPU TIME: 0.497252 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 : 19.7407760000000 s
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wall time : 2.48175001144409 s ( x 7.95437731800922 )
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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 : 0.022800 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.495012 s ] [ CPU TIME: 19.834452 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 : 0.041496 GB ] [ VIRT MEM : 0.894482 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.496304 s ] [ CPU TIME: 19.843582 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.502441406250000 MB
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Number of MO integrals: 24098
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cpu time : 0.475857000000001 s
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wall time : 5.966687202453613E-002 s ( x 7.97522953447803 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.052141189575195E-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 : 0.097866 GB ] [ VIRT MEM : 1.056618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.557067 s ] [ CPU TIME: 20.328962 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097866 GB ] [ VIRT MEM : 1.056618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.557269 s ] [ CPU TIME: 20.330453 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 : 46.9447980000000 s
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wall time : 5.87915086746216 s ( x 7.98496229443838 )
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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 0.400035858154297 MB
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Number of MO ijkl_r3 integrals: 20092
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cpu time : 0.679355000000001 s
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wall time : 8.494400978088379E-002 s ( x 7.99767990412064 )
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Time to provide integral_on_top = 6.01709294319153
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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 : 0.148327 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.584184 s ] [ CPU TIME: 68.456318 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.148327 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.585237 s ] [ CPU TIME: 68.464419 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.148327 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.632626 s ] [ CPU TIME: 68.831897 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) = 1.27751351172492
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Wall time: 0:00:10
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