264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:02:17
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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_5.0
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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 : 0.014553 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000215 s ] [ CPU TIME: 0.009095 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014553 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000392 s ] [ CPU TIME: 0.009212 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001567 s ] [ CPU TIME: 0.012582 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 : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002099 s ] [ CPU TIME: 0.016514 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002493 s ] [ CPU TIME: 0.019410 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002806 s ] [ CPU TIME: 0.021724 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003138 s ] [ CPU TIME: 0.024207 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 : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008738 s ] [ CPU TIME: 0.066547 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009058 s ] [ CPU TIME: 0.068934 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009389 s ] [ CPU TIME: 0.071326 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009723 s ] [ CPU TIME: 0.073810 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 : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010276 s ] [ CPU TIME: 0.077809 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010594 s ] [ CPU TIME: 0.080026 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010877 s ] [ CPU TIME: 0.082124 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011413 s ] [ CPU TIME: 0.085958 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011875 s ] [ CPU TIME: 0.089291 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012421 s ] [ CPU TIME: 0.093267 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013117 s ] [ CPU TIME: 0.098590 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013526 s ] [ CPU TIME: 0.101607 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016921 s ] [ CPU TIME: 0.122877 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024792 s ] [ CPU TIME: 0.177821 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.025126 s ] [ CPU TIME: 0.180067 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096893 s ] [ CPU TIME: 0.673500 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023178 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110569 s ] [ CPU TIME: 0.769454 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 : 20.0078520000000 s
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wall time : 2.52341008186340 s ( x 7.92889437345248 )
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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 : 0.025574 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.533558 s ] [ CPU TIME: 20.084804 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 : 0.029922 GB ] [ VIRT MEM : 0.859291 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.534035 s ] [ CPU TIME: 20.087948 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.487220764160156 MB
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Number of MO integrals: 25178
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cpu time : 0.480014999999998 s
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wall time : 6.017494201660156E-002 s ( x 7.97699148372370 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.040935516357422E-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 : 0.105541 GB ] [ VIRT MEM : 1.057598 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.596092 s ] [ CPU TIME: 20.583204 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105541 GB ] [ VIRT MEM : 1.057598 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.596293 s ] [ CPU TIME: 20.584726 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 : 47.0227130000000 s
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wall time : 5.89481592178345 s ( x 7.97696037059178 )
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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 0.389698028564453 MB
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Number of MO ijkl_r3 integrals: 20167
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cpu time : 0.689420999999996 s
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wall time : 8.619499206542969E-002 s ( x 7.99838811373941 )
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Time to provide integral_on_top = 6.03826594352722
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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 : 0.160576 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.645215 s ] [ CPU TIME: 68.839217 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160576 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.647128 s ] [ CPU TIME: 68.854105 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160576 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.693150 s ] [ CPU TIME: 69.203692 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) = 1.28832908303688
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Wall time: 0:00:10
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