364 lines
14 KiB
Plaintext
364 lines
14 KiB
Plaintext
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Date: 05/11/2020 08:41:04
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyridazine
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Task server running : tcp://172.28.1.76:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054941 s ] [ CPU TIME: 0.039662 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102661 s ] [ CPU TIME: 0.041065 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110446 s ] [ CPU TIME: 0.041919 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118099 s ] [ CPU TIME: 0.042894 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118684 s ] [ CPU TIME: 0.043316 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178319 s ] [ CPU TIME: 0.898682 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183843 s ] [ CPU TIME: 1.186213 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.187742 s ] [ CPU TIME: 1.416263 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191084 s ] [ CPU TIME: 1.627915 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195604 s ] [ CPU TIME: 1.925340 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203084 s ] [ CPU TIME: 2.433713 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011299 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206074 s ] [ CPU TIME: 2.636867 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.208716 s ] [ CPU TIME: 2.819822 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211155 s ] [ CPU TIME: 2.988050 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 0.000000 0.688729 -1.225325
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C 6.000000 0.000000 -0.688729 -1.225325
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C 6.000000 0.000000 1.319090 0.018592
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C 6.000000 0.000000 -1.319090 0.018592
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N 7.000000 0.000000 0.667971 1.180619
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N 7.000000 0.000000 -0.667971 1.180619
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H 1.000000 0.000000 2.396137 0.102130
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H 1.000000 0.000000 -2.396137 0.102130
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H 1.000000 0.000000 1.264794 -2.137705
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H 1.000000 0.000000 -1.264794 -2.137705
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215593 s ] [ CPU TIME: 3.296475 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.225812 s ] [ CPU TIME: 4.001907 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011761 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.227316 s ] [ CPU TIME: 4.107876 s ] <<<<< ..
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* mo_num 104
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016098 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.314870 s ] [ CPU TIME: 10.201382 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.315582 s ] [ CPU TIME: 10.251801 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.316348 s ] [ CPU TIME: 10.305439 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.350838 s ] [ CPU TIME: 12.713818 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016796 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.366924 s ] [ CPU TIME: 13.836951 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017036 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.368278 s ] [ CPU TIME: 13.931428 s ] <<<<< ..
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.518476486206 MB
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Number of AO integrals : 9772013
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cpu time : 345.018941000000 s
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wall time : 5.55936384201050 s ( x 62.0608671792251 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.164474 GB ] [ VIRT MEM : 5.304680 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.997616 s ] [ CPU TIME: 363.864939 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 5.439178 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.004669 s ] [ CPU TIME: 364.352244 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 5.439178 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.005141 s ] [ CPU TIME: 364.385933 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171047 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.233697 s ] [ CPU TIME: 379.842012 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171047 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.234043 s ] [ CPU TIME: 379.866933 s ] <<<<< ..
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* Nuclear repulsion energy 208.2702930850542
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175102 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.297933 s ] [ CPU TIME: 384.390909 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175117 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.301768 s ] [ CPU TIME: 384.662645 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.303300 s ] [ CPU TIME: 384.770982 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.304029 s ] [ CPU TIME: 384.822438 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.304764 s ] [ CPU TIME: 384.874218 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.442085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.305206 s ] [ CPU TIME: 384.905688 s ] <<<<< ..
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Energy of the guess = -247.774217997021
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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 -261.5214979449 -13.7472799479 0.3122529526 0.0000000000 1
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2 -262.0663547206 -0.5448567757 0.4562238676 0.0000000000 2
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3 -262.6287079226 -0.5623532021 0.0658598263 0.0000000000 3
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4 -262.6587924216 -0.0300844989 0.0666448496 0.0000000000 4
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5 -262.6687935815 -0.0100011600 0.0148998829 0.0000000000 5
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6 -262.6696862261 -0.0008926446 0.0041016628 0.0000000000 6
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7 -262.6698233014 -0.0001370753 0.0021508661 0.0000000000 7
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8 -262.6698638932 -0.0000405919 0.0016963381 0.0000000000 8
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9 -262.6698708727 -0.0000069794 0.0009753089 0.0000000000 9
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10 -262.6698710505 -0.0000001778 0.0010236629 0.0000000000 10
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11 -262.6698710613 -0.0000000108 0.0010773454 0.0000000000 11
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12 -262.6698712763 -0.0000002149 0.0009230982 0.0000000000 12
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13 -262.6698728466 -0.0000015703 0.0009175183 0.5000000000 0
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14 -262.6698731083 -0.0000002617 0.0002684518 0.2500000000 1
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15 -262.6698732861 -0.0000001779 0.0001739564 0.1250000000 0
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16 -262.6698733818 -0.0000000956 0.0001081329 0.0625000000 1
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17 -262.6698734395 -0.0000000577 0.0000568714 0.0312500000 2
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18 -262.6698734446 -0.0000000051 0.0000156026 0.0156250000 3
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19 -262.6698734459 -0.0000000013 0.0000081889 0.0078125000 4
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20 -262.6698734462 -0.0000000003 0.0000029644 0.0039062500 5
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21 -262.6698734462 -0.0000000000 0.0000008506 0.0019531250 6
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.177990 GB ] [ VIRT MEM : 5.442085 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.898777 s ] [ CPU TIME: 624.115248 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 -15.6110134543
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2 -15.6102201369
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3 -11.2869420532
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4 -11.2869168597
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5 -11.2750635223
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6 -11.2737713568
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7 -1.3448932160
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8 -1.1161952118
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9 -1.1139908253
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10 -0.9015292641
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11 -0.8864630658
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12 -0.7298064504
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13 -0.6968474825
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14 -0.6660338845
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15 -0.6002276386
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16 -0.5873658514
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17 -0.5743639246
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18 -0.4763651394
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19 -0.4027578577
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20 -0.4024084517
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21 -0.3824362440
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22 0.0908187576
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23 0.1172206902
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24 0.1750536479
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25 0.2081456089
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26 0.2340031753
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27 0.2456082162
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28 0.3268044593
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29 0.3740798483
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30 0.3969899566
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31 0.4422809411
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32 0.4695853054
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33 0.5920028405
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34 0.6083700003
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35 0.6321183818
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36 0.6554429617
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37 0.6766996643
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38 0.7074215761
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39 0.7155888558
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40 0.7156631667
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41 0.7476658666
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42 0.7587878851
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43 0.8103481791
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44 0.8266338970
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45 0.8477390800
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46 0.9163858649
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47 0.9292433248
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48 0.9551185985
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49 0.9646047872
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50 1.0273218150
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51 1.0357961232
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52 1.0783147596
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53 1.0874287830
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54 1.1110477646
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55 1.1737927015
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56 1.1768980172
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57 1.2056965545
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58 1.2128048698
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59 1.2457375805
|
||
|
|
60 1.2779171691
|
||
|
|
61 1.2846710075
|
||
|
|
62 1.3471457129
|
||
|
|
63 1.4078847707
|
||
|
|
64 1.4247100401
|
||
|
|
65 1.4922334135
|
||
|
|
66 1.5549725306
|
||
|
|
67 1.6504999341
|
||
|
|
68 1.7001801367
|
||
|
|
69 1.7316475273
|
||
|
|
70 1.7356846912
|
||
|
|
71 1.8224742880
|
||
|
|
72 1.8382618239
|
||
|
|
73 1.8532319135
|
||
|
|
74 1.8782913789
|
||
|
|
75 1.9119935933
|
||
|
|
76 1.9179230867
|
||
|
|
77 1.9402142000
|
||
|
|
78 1.9782863883
|
||
|
|
79 1.9783048971
|
||
|
|
80 2.0382287672
|
||
|
|
81 2.1227022549
|
||
|
|
82 2.1668997432
|
||
|
|
83 2.1745061193
|
||
|
|
84 2.1866647428
|
||
|
|
85 2.2031335387
|
||
|
|
86 2.2626442164
|
||
|
|
87 2.3173360428
|
||
|
|
88 2.3597133465
|
||
|
|
89 2.3864992601
|
||
|
|
90 2.4470882829
|
||
|
|
91 2.6569818067
|
||
|
|
92 2.6959386576
|
||
|
|
93 2.7010328718
|
||
|
|
94 2.7082410987
|
||
|
|
95 2.7794805005
|
||
|
|
96 2.7945946515
|
||
|
|
97 2.9455347670
|
||
|
|
98 3.0032028269
|
||
|
|
99 3.0083827691
|
||
|
|
100 3.0305933188
|
||
|
|
101 3.2051188937
|
||
|
|
102 3.3110016686
|
||
|
|
103 3.4593234912
|
||
|
|
104 3.9122970241
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.178143 GB ] [ VIRT MEM : 5.580807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.905594 s ] [ CPU TIME: 624.599749 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -262.6698734462187
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.178249 GB ] [ VIRT MEM : 5.580807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.149170 s ] [ CPU TIME: 640.493889 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:15
|
||
|
|
|