331 lines
13 KiB
Plaintext
331 lines
13 KiB
Plaintext
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Date: 19/01/2021 09:33:30
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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 : CBD_D2h
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Task server running : tcp://172.28.1.62:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001017 s ] [ CPU TIME: 0.060021 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027241 s ] [ CPU TIME: 0.060793 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029998 s ] [ CPU TIME: 0.061648 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032786 s ] [ CPU TIME: 0.062502 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033309 s ] [ CPU TIME: 0.062845 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048472 s ] [ CPU TIME: 0.113312 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058658 s ] [ CPU TIME: 0.676334 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067672 s ] [ CPU TIME: 1.201804 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071373 s ] [ CPU TIME: 1.414714 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080776 s ] [ CPU TIME: 1.980062 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083659 s ] [ CPU TIME: 2.156190 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086090 s ] [ CPU TIME: 2.304209 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089181 s ] [ CPU TIME: 2.493858 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092037 s ] [ CPU TIME: 2.666980 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095953 s ] [ CPU TIME: 2.909735 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106577 s ] [ CPU TIME: 3.559818 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107697 s ] [ CPU TIME: 3.628732 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160844 s ] [ CPU TIME: 6.897792 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161545 s ] [ CPU TIME: 6.941904 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162142 s ] [ CPU TIME: 6.979271 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165124 s ] [ CPU TIME: 7.164384 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166621 s ] [ CPU TIME: 7.258333 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167554 s ] [ CPU TIME: 7.316570 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 : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 90.1891450000000 s
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wall time : 1.63200402259827 s ( x 55.2628202817861 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.093349 GB ] [ VIRT MEM : 5.276039 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.821909 s ] [ CPU TIME: 99.063687 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.826935 s ] [ CPU TIME: 99.405968 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.827331 s ] [ CPU TIME: 99.434208 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.911756 s ] [ CPU TIME: 104.893907 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.912059 s ] [ CPU TIME: 104.914672 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105480 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.933140 s ] [ CPU TIME: 106.407219 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.936031 s ] [ CPU TIME: 106.611662 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.937699 s ] [ CPU TIME: 106.730133 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.938332 s ] [ CPU TIME: 106.775015 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.938944 s ] [ CPU TIME: 106.818647 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.939305 s ] [ CPU TIME: 106.843941 s ] <<<<< ..
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Energy of the guess = -150.055869054000
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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 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1
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2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2
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3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3
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4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4
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5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5
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6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0
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7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1
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8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0
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9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1
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10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0
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11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1
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12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0
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13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1
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14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.107220 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.652253 s ] [ CPU TIME: 220.772681 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 -11.2483677165
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2 -11.2479170793
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3 -11.2468017661
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4 -11.2463486262
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5 -1.1627511292
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6 -0.9152664843
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7 -0.8306437457
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8 -0.7059744415
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9 -0.7000124505
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10 -0.5576512415
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11 -0.5400608375
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12 -0.4740103539
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13 -0.4624020459
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14 -0.2749995460
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15 0.0643821995
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16 0.0827756791
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17 0.0850529145
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18 0.0874757801
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19 0.1019597654
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20 0.1331429877
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21 0.1402249997
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22 0.1638476149
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23 0.1644249616
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24 0.1666738166
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25 0.1720304901
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26 0.1775587190
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27 0.1977898143
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28 0.2192150864
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29 0.2517733191
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30 0.2525201305
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31 0.2904586092
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32 0.3093548128
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33 0.3307263801
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34 0.3494967352
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35 0.3931865099
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36 0.4198062719
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37 0.4296464579
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38 0.4965783748
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39 0.5231077287
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40 0.7714473636
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41 0.8017429743
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42 0.8963371916
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43 0.9043140893
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44 0.9164275830
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45 0.9236941198
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46 0.9629728021
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47 1.0009063971
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48 1.0200746714
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49 1.0568519995
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50 1.0972768433
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51 1.1040512351
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52 1.1647064947
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53 1.1848213654
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54 1.2260152390
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55 1.2510067006
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56 1.3017527841
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57 1.4389855177
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58 1.4996078943
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59 1.5393847237
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60 1.5540236587
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61 1.6452620131
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62 1.7984020391
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63 1.8636766486
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64 1.8869755146
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65 1.9087871138
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66 2.0448568801
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67 2.2135746769
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68 2.3371046495
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69 2.3380746979
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70 2.4020198105
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71 2.5864681995
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72 2.6393666640
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73 2.7240007371
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74 2.7786932038
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75 2.8228288406
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76 2.9004741015
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77 2.9861870498
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||
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78 3.0900971850
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79 3.3073572670
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80 3.4000349414
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======== ================
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.. >>>>> [ RES MEM : 0.107582 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.656542 s ] [ CPU TIME: 221.055969 s ] <<<<< ..
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* SCF energy -153.6462257839661
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.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.739383 s ] [ CPU TIME: 226.437845 s ] <<<<< ..
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Wall time: 0:00:06
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