347 lines
13 KiB
Plaintext
347 lines
13 KiB
Plaintext
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Date: 11/05/2021 17:27:37
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : imidazole
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Task server running : tcp://10.131.5.6:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000971 s ] [ CPU TIME: 0.030391 s ] <<<<< ..
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* mo_num 90
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.145664 s ] [ CPU TIME: 12.584525 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157515 s ] [ CPU TIME: 14.091092 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166064 s ] [ CPU TIME: 15.168772 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166775 s ] [ CPU TIME: 15.259521 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167580 s ] [ CPU TIME: 15.361066 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173179 s ] [ CPU TIME: 16.011556 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177663 s ] [ CPU TIME: 16.551638 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.182014 s ] [ CPU TIME: 17.046689 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.186037 s ] [ CPU TIME: 17.550783 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188090 s ] [ CPU TIME: 17.812271 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017292 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191840 s ] [ CPU TIME: 18.288962 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.194979 s ] [ CPU TIME: 18.688321 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.198160 s ] [ CPU TIME: 19.092295 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 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0026 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.470840 s ] [ CPU TIME: 53.594506 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.471939 s ] [ CPU TIME: 53.736525 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.474510 s ] [ CPU TIME: 54.065539 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.477027 s ] [ CPU TIME: 54.385860 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.481766 s ] [ CPU TIME: 54.991240 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.484219 s ] [ CPU TIME: 55.303461 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.485313 s ] [ CPU TIME: 55.442757 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.486710 s ] [ CPU TIME: 55.620963 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.487530 s ] [ CPU TIME: 55.725526 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022739 GB ] [ VIRT MEM : 9.006195 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.560693 s ] [ CPU TIME: 60.524925 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 67.8052654266357 MB
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Number of AO integrals : 5517294
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cpu time : 232.015502000000 s
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wall time : 2.17019915580750 s ( x 106.909774330675 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.849428 s ] [ CPU TIME: 312.083572 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.849725 s ] [ CPU TIME: 312.124122 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043495712126
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.862808 s ] [ CPU TIME: 313.235745 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.863495 s ] [ CPU TIME: 313.236019 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.864168 s ] [ CPU TIME: 313.236270 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.147274 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.867711 s ] [ CPU TIME: 313.652590 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.155891 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.917159 s ] [ CPU TIME: 319.975511 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.002911 s ] [ CPU TIME: 330.926279 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.006865 s ] [ CPU TIME: 331.428786 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.030709 s ] [ CPU TIME: 334.457624 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.035068 s ] [ CPU TIME: 335.011432 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.159946 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.040563 s ] [ CPU TIME: 335.705255 s ] <<<<< ..
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Energy of the guess = -224.835356712360
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==== ================ ================ ================ ================
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N Energy Energy diff DIIS error Level shift
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==== ================ ================ ================ ================
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1 -224.8353567124 -0.0000000001 0.0000037552 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160255 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.313015 s ] [ CPU TIME: 370.508559 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.165852 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.745686 s ] [ CPU TIME: 396.503140 s ] <<<<< ..
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MOs are now **Canonical**
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Eigenvalues
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-----------
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======== ================
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1 -15.6218151120
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2 -15.5413762948
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3 -11.2956919151
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4 -11.2616069855
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5 -11.2416855630
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6 -1.3387991776
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7 -1.1631376069
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8 -1.0050570742
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9 -0.8252420227
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10 -0.7960704847
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11 -0.7553138289
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12 -0.6044512742
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13 -0.5984620829
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14 -0.5935808680
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15 -0.5651919526
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16 -0.4306486529
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17 -0.3930528434
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18 -0.3166816223
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19 0.1723738450
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20 0.1837589552
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21 0.2224233188
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22 0.2287632907
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23 0.2366896511
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24 0.2455992784
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25 0.3739216884
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26 0.3935775497
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27 0.4476707917
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28 0.4626311687
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29 0.5948654969
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30 0.6245041552
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31 0.6771917561
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32 0.6815809931
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33 0.7161791387
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34 0.7273526235
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35 0.7676233682
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36 0.7925101407
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37 0.8182380636
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38 0.8323364669
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39 0.9090676164
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40 0.9349017576
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41 0.9561169176
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42 1.0044106703
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43 1.0433674130
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44 1.0781242819
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45 1.0990841642
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46 1.1058247190
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47 1.1470119169
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48 1.1679640330
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49 1.1907459794
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50 1.2908926364
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51 1.3211197308
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52 1.3255131561
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53 1.3615974694
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54 1.4125893242
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55 1.4550722492
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56 1.4755696850
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57 1.5611990990
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58 1.6863994389
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59 1.7439494023
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60 1.7821961367
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61 1.8059375970
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62 1.8224979228
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63 1.8711361112
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64 1.9104529343
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65 1.9543584104
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66 1.9596588977
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67 2.0578037091
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68 2.0762925404
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69 2.1014405624
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70 2.1415579229
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71 2.1748600433
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72 2.2120504906
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73 2.2584985914
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74 2.4085318488
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75 2.4154680864
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||
|
|
76 2.4753402747
|
||
|
|
77 2.5809320539
|
||
|
|
78 2.6088000352
|
||
|
|
79 2.6571188644
|
||
|
|
80 2.7503061005
|
||
|
|
81 2.7754124540
|
||
|
|
82 2.7824039370
|
||
|
|
83 2.8612641601
|
||
|
|
84 2.9267736080
|
||
|
|
85 3.0350457694
|
||
|
|
86 3.0568216034
|
||
|
|
87 3.1332793123
|
||
|
|
88 3.2077490339
|
||
|
|
89 3.5289878440
|
||
|
|
90 3.7995263622
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.168652 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3.753821 s ] [ CPU TIME: 397.533268 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -224.8353567124298
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.172691 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.011923 s ] [ CPU TIME: 481.523398 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:11
|
||
|
|
|