529 lines
18 KiB
Plaintext
529 lines
18 KiB
Plaintext
Date: 01/03/2021 09:00:35
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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_D4h
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Task server running : tcp://172.28.1.108:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001031 s ] [ CPU TIME: 0.057144 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034035 s ] [ CPU TIME: 0.057907 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042358 s ] [ CPU TIME: 0.058592 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056772 s ] [ CPU TIME: 0.059401 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057263 s ] [ CPU TIME: 0.059755 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115387 s ] [ CPU TIME: 1.502480 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122941 s ] [ CPU TIME: 1.834352 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129700 s ] [ CPU TIME: 2.158691 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133260 s ] [ CPU TIME: 2.377257 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137614 s ] [ CPU TIME: 2.667756 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144886 s ] [ CPU TIME: 3.175407 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147582 s ] [ CPU TIME: 3.364929 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.150233 s ] [ CPU TIME: 3.550465 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.152365 s ] [ CPU TIME: 3.698666 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 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164270 s ] [ CPU TIME: 4.541197 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021442 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185324 s ] [ CPU TIME: 6.022817 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023197 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.187781 s ] [ CPU TIME: 6.195964 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289558 s ] [ CPU TIME: 13.350445 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290188 s ] [ CPU TIME: 13.395855 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290767 s ] [ CPU TIME: 13.437803 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.321270 s ] [ CPU TIME: 15.597949 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.344421 s ] [ CPU TIME: 17.250677 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.345029 s ] [ CPU TIME: 17.294556 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 : 7401.05234909058 MB
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Number of AO integrals : 625474990
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cpu time : 7829.37181000000 s
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wall time : 124.978992938995 s ( x 62.6455024631353 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.517509 GB ] [ VIRT MEM : 12.965759 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.870794 s ] [ CPU TIME: 8028.973732 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.889650 s ] [ CPU TIME: 8030.325565 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.890025 s ] [ CPU TIME: 8030.352548 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.667649 s ] [ CPU TIME: 8061.624472 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.667945 s ] [ CPU TIME: 8061.646264 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.535450 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.334987 s ] [ CPU TIME: 8248.006898 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.536572 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.344869 s ] [ CPU TIME: 8248.408294 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.352067 s ] [ CPU TIME: 8248.702189 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.352593 s ] [ CPU TIME: 8248.724368 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.353116 s ] [ CPU TIME: 8248.745545 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.537720 GB ] [ VIRT MEM : 13.011997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.353385 s ] [ CPU TIME: 8248.756618 s ] <<<<< ..
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Energy of the guess = -139.766107882912
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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 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1
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2 -153.4614134079 -0.5960728281 0.1555545894 0.0000000000 2
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3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3
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4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4
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5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5
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6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6
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7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7
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8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8
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9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0
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10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1
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11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0
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12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1
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13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0
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14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1
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15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0
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16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 6.558571 GB ] [ VIRT MEM : 13.015907 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 191.708100 s ] [ CPU TIME: 12033.147199 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 -11.3212793141
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2 -11.3212343608
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3 -11.1916549700
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4 -11.1916174746
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5 -1.1793097720
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6 -0.9036462893
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7 -0.8572581541
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8 -0.7526224559
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9 -0.6662976282
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10 -0.5567721432
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11 -0.5424561376
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12 -0.4993529267
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13 -0.4805345097
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14 -0.2236066823
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15 0.0210281574
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16 0.0297192556
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17 0.0325697868
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18 0.0391261849
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19 0.0487504715
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20 0.0963132567
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21 0.1004598800
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22 0.1095747812
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23 0.1100499698
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24 0.1156468766
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25 0.1217935418
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26 0.1226041096
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27 0.1294825450
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28 0.1296915227
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29 0.1345349988
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30 0.1434479128
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31 0.1460142936
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32 0.1643833802
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33 0.2105551327
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34 0.2188577697
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35 0.2393590223
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36 0.2575499784
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37 0.2649830526
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38 0.2750037538
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39 0.2772769498
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40 0.2810037305
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41 0.2976748692
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42 0.3108552609
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43 0.3223192009
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44 0.3244912804
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45 0.3398185337
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46 0.3458298365
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47 0.3489606036
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48 0.3541990076
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49 0.3734433086
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50 0.3928627229
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51 0.3968538179
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52 0.4014178599
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53 0.4170019296
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54 0.4205700706
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55 0.4221160173
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56 0.4501243362
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57 0.4741677778
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58 0.4759292520
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59 0.4788256387
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60 0.4818502439
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61 0.4846663819
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62 0.4973087285
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63 0.5034169127
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64 0.5144403426
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65 0.5144683361
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66 0.5243091334
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67 0.5449524108
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68 0.5519577511
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69 0.5642294324
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70 0.5725021088
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71 0.5836365687
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72 0.5999614325
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73 0.6031655646
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74 0.6559011384
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75 0.6828901019
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76 0.6919097889
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77 0.6978484262
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78 0.7213366069
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79 0.7264847918
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80 0.7306037807
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81 0.7616940318
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82 0.7646435858
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83 0.7772410699
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84 0.8079089076
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85 0.8630447053
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86 0.8726427774
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87 0.8893603302
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88 0.8987811536
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89 0.9121200615
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90 0.9164391934
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91 0.9382169137
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92 0.9417588662
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93 0.9499919856
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94 0.9537891517
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95 0.9560596672
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96 0.9636097641
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97 0.9988842971
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98 1.0117666328
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99 1.0238414331
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100 1.0386039253
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101 1.0389364405
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102 1.0472251550
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103 1.0585387434
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104 1.0740592997
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105 1.1121276396
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106 1.1123446000
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107 1.1160357004
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108 1.1205349195
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109 1.1354790116
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110 1.1474496691
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111 1.1675163795
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112 1.1876101004
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113 1.1966672667
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114 1.1984777948
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115 1.2160020312
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116 1.2586832351
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117 1.2588992447
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118 1.2604785587
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119 1.2619265143
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120 1.2826283433
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121 1.3055054508
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122 1.3201963210
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123 1.3527753828
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124 1.3831156950
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125 1.4150086066
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126 1.4306214975
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127 1.4410974116
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128 1.4489186090
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129 1.4630822144
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130 1.5151918499
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131 1.5249220642
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132 1.5279255619
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133 1.5377884579
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134 1.5939617326
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135 1.6172499527
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136 1.6449771569
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137 1.6696055389
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138 1.7070282168
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139 1.7165303813
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140 1.7262281614
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141 1.7328404902
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142 1.7906123350
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143 1.8046951609
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144 1.8213626581
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145 1.8389345171
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146 1.8476399257
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147 1.8528530765
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148 1.8585963034
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149 1.9030185092
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150 1.9483352109
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151 1.9553222213
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152 1.9593316019
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153 1.9860654347
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154 2.0027437226
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155 2.0051389903
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156 2.0390766861
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157 2.0751368209
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158 2.0821264314
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159 2.0886079833
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160 2.1084372828
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161 2.1882883662
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162 2.2121773131
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163 2.2151573988
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164 2.2693605838
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165 2.2705214686
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166 2.3536275460
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167 2.3768986886
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168 2.3982692025
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169 2.4075367635
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170 2.4175494720
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171 2.6006607674
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172 2.6157384045
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173 2.6281046967
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174 2.7693634098
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175 2.8665049326
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176 2.8723866946
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177 2.8961208143
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178 2.9680417073
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179 3.1056970479
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180 3.1307757096
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181 3.1309000793
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182 3.1873391118
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183 3.2001972827
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184 3.2144029535
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185 3.2439868920
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186 3.2518907408
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187 3.2519906520
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188 3.3053938606
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189 3.3769526911
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190 3.3931412087
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191 3.3985226420
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192 3.4548686196
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193 3.4901404147
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194 3.5178184001
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195 3.5392053247
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196 3.5587409331
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197 3.5692858143
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198 3.5742662948
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199 3.5951945890
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200 3.5990554724
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201 3.6297288490
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202 3.6447987761
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203 3.7196466380
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204 3.7323200785
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205 3.7680746831
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206 3.8042409508
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207 3.8189239905
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208 3.8311458309
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209 3.8585962407
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210 3.9201166752
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211 3.9241528590
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212 3.9318824594
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213 3.9354513992
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214 3.9556187711
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215 3.9571932393
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216 3.9612472036
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217 4.0000831435
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218 4.0492804783
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219 4.0522464954
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220 4.1124078223
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221 4.1356889696
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222 4.1709839308
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223 4.1945507237
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224 4.2162491058
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225 4.2432360463
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226 4.2504942985
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227 4.2654339777
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228 4.2986049574
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229 4.3151094097
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230 4.3762962473
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231 4.3812327012
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232 4.4713993850
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233 4.5444020395
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234 4.5673784732
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235 4.5749518753
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236 4.6092507231
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237 4.6203327466
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238 4.6756048333
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239 4.6791869123
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240 4.7518656754
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241 4.7760150815
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242 4.8109153133
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243 4.8337846622
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244 4.9295341331
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245 4.9754335098
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246 5.0023038765
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247 5.0435978414
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248 5.0648451439
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249 5.0825705764
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250 5.0979450915
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251 5.1389569213
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252 5.1497393434
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253 5.3843253896
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254 5.3930884117
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255 5.4549292777
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256 5.4782570641
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257 5.5665671259
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258 5.6682804195
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259 5.6937245245
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260 5.7908184636
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261 5.9139056341
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262 5.9173020880
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263 5.9179367255
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264 6.0087579042
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265 6.2209766469
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266 6.2835262552
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267 6.2944640345
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268 6.4411451112
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269 6.8867722684
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270 6.9427176278
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271 7.1499239995
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272 7.7113587530
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273 14.9054763457
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274 15.7696804011
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275 17.1463819072
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276 17.2406096891
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======== ================
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.. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 191.727019 s ] [ CPU TIME: 12033.789233 s ] <<<<< ..
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* SCF energy -153.6394590447866
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.. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 192.351359 s ] [ CPU TIME: 12056.270804 s ] <<<<< ..
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Wall time: 0:03:19
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