490 lines
17 KiB
Plaintext
490 lines
17 KiB
Plaintext
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Date: 27/10/2020 11:13:01
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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 : cyclopentadiene
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Task server running : tcp://172.28.0.243:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.022609 s ] [ CPU TIME: 0.041638 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049723 s ] [ CPU TIME: 0.042742 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066223 s ] [ CPU TIME: 0.043808 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076903 s ] [ CPU TIME: 0.044729 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077576 s ] [ CPU TIME: 0.045150 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010838 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122445 s ] [ CPU TIME: 1.346515 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129299 s ] [ CPU TIME: 1.643864 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011208 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.136582 s ] [ CPU TIME: 2.021959 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011230 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140399 s ] [ CPU TIME: 2.237790 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144587 s ] [ CPU TIME: 2.495568 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157555 s ] [ CPU TIME: 3.324082 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161056 s ] [ CPU TIME: 3.546022 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164125 s ] [ CPU TIME: 3.742705 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166820 s ] [ CPU TIME: 3.913448 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 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.174941 s ] [ CPU TIME: 4.448591 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012653 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203350 s ] [ CPU TIME: 6.361643 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013905 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205407 s ] [ CPU TIME: 6.500402 s ] <<<<< ..
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* mo_num 234
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.325896 s ] [ CPU TIME: 14.656061 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.326728 s ] [ CPU TIME: 14.713185 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327527 s ] [ CPU TIME: 14.767523 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.350559 s ] [ CPU TIME: 16.330631 s ] <<<<< ..
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AO map initialized : 621122635
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.363516 s ] [ CPU TIME: 17.219731 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.364347 s ] [ CPU TIME: 17.277275 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 : 4881.58933830261 MB
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Number of AO integrals : 409206539
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cpu time : 3986.18226400000 s
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wall time : 65.2173860073090 s ( x 61.1214663456960 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 4.280060 GB ] [ VIRT MEM : 10.297272 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.138651 s ] [ CPU TIME: 4115.109694 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.154967 s ] [ CPU TIME: 4116.279586 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.155445 s ] [ CPU TIME: 4116.314400 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.652845 s ] [ CPU TIME: 4146.381849 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 67.653188 s ] [ CPU TIME: 4146.407102 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900158761648
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 4.292439 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.201877 s ] [ CPU TIME: 4257.635197 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.293278 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.209862 s ] [ CPU TIME: 4258.208576 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.216181 s ] [ CPU TIME: 4258.662321 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.216962 s ] [ CPU TIME: 4258.718157 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.217722 s ] [ CPU TIME: 4258.772520 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.330261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 69.218106 s ] [ CPU TIME: 4258.800335 s ] <<<<< ..
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Energy of the guess = -177.282720251101
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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 -191.6905266059 -14.4078063548 0.4638078384 0.0000000000 1
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2 -192.4113107818 -0.7207841759 0.2588955384 0.0000000000 2
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3 -192.8431772865 -0.4318665047 0.0389488420 0.0000000000 3
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4 -192.8558934584 -0.0127161720 0.0183445178 0.0000000000 4
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5 -192.8577007061 -0.0018072476 0.0079526545 0.0000000000 5
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6 -192.8578515289 -0.0001508228 0.0016407047 0.0000000000 6
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7 -192.8578605282 -0.0000089993 0.0006090951 0.0000000000 7
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8 -192.8578623851 -0.0000018570 0.0002739054 0.0000000000 8
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9 -192.8578624018 -0.0000000167 0.0002567566 0.0000000000 9
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10 -192.8578627325 -0.0000003307 0.0002502766 0.5000000000 0
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11 -192.8578627579 -0.0000000254 0.0000426019 0.2500000000 1
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12 -192.8578627663 -0.0000000084 0.0000309285 0.1250000000 0
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13 -192.8578627693 -0.0000000030 0.0000198173 0.0625000000 1
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14 -192.8578627702 -0.0000000010 0.0000115058 0.0312500000 0
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15 -192.8578627705 -0.0000000003 0.0000061824 0.0156250000 1
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16 -192.8578627704 0.0000000001 0.0000078427 0.0312500000 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 4.309704 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 119.721068 s ] [ CPU TIME: 7799.295839 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 -11.2283093931
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2 -11.2252716362
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3 -11.2246821602
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4 -11.2231187834
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5 -11.2229719337
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6 -1.1485003745
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7 -0.9614404378
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8 -0.9539091633
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9 -0.7536429059
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10 -0.7260514485
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11 -0.6942287611
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12 -0.5925573058
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13 -0.5588548117
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14 -0.5254837085
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15 -0.5062902630
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16 -0.5011428900
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17 -0.4120295998
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18 -0.3055350307
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19 0.1226152111
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20 0.1493966842
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21 0.1767082752
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22 0.1784086589
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23 0.2049508206
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24 0.2060429718
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25 0.2088880756
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26 0.2285813625
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27 0.3038091166
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28 0.3267047327
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29 0.3434604738
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30 0.3565279744
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31 0.4150124911
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32 0.4445398189
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33 0.4506715332
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34 0.4807774927
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35 0.5030913201
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36 0.5191344246
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37 0.5390530684
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38 0.5547854316
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39 0.5680734858
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40 0.5848095813
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41 0.5857881344
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42 0.6083742989
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43 0.6091868086
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44 0.6245861385
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45 0.6282414425
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46 0.6344340338
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47 0.6407368171
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48 0.6587102209
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49 0.6627581989
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50 0.6978765556
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51 0.7548092412
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52 0.7859196206
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53 0.7890841873
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54 0.7994539395
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55 0.8728188579
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56 0.8889715964
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57 0.8934219230
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58 0.9162535424
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59 0.9329863089
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60 0.9511810022
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61 1.0081226304
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62 1.0835007013
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63 1.1092912488
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64 1.1360073288
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65 1.1716075014
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66 1.1852434893
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67 1.2036317296
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68 1.2090487132
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69 1.2241461203
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70 1.2272547303
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71 1.2611566690
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72 1.3245158409
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73 1.3381337542
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74 1.3402336339
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75 1.3705192427
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76 1.3940269507
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77 1.4144511815
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78 1.4233106410
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79 1.4247071279
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80 1.4693213660
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81 1.4843265255
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82 1.4972562260
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83 1.4984136636
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84 1.5182564237
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85 1.5359662620
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86 1.5577882840
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87 1.5737847792
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88 1.5793296651
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89 1.6587626172
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90 1.6661322193
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91 1.6692164281
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92 1.6781079828
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93 1.7345424016
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94 1.7681342277
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95 1.8276788578
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96 1.8404144357
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97 2.0000316382
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98 2.0429231204
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99 2.1779184809
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100 2.2251606271
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101 2.3037263263
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102 2.3664981178
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103 2.4571000374
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104 2.5383264877
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105 2.5802048504
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106 2.6088146585
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107 2.6178070400
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108 2.6555349708
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109 2.7021465467
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110 2.7051981602
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111 2.7397524376
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112 2.7773493569
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113 2.7891218008
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114 2.8128046117
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115 2.9094117289
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116 2.9115906595
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117 2.9250283049
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118 2.9260183552
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119 2.9445257378
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120 2.9567071327
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121 3.0178752103
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122 3.0296188805
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123 3.0562861884
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124 3.1085828751
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125 3.1341790952
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126 3.1587499558
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127 3.1610223188
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128 3.1938114024
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129 3.1989844964
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130 3.2174817905
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131 3.2312095772
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132 3.2388676712
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133 3.2412678392
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134 3.2877258309
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135 3.3103028002
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136 3.3433048376
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137 3.3500264970
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138 3.3508242126
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139 3.3800695444
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140 3.3815247232
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141 3.4206173850
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142 3.4613749327
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143 3.4739214526
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144 3.4780639383
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145 3.4858864489
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146 3.5307639444
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147 3.5483919692
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148 3.5616373407
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149 3.5801188907
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150 3.5891212675
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151 3.5911809363
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152 3.6578715237
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153 3.6983037696
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154 3.7019255582
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155 3.7260904090
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156 3.7284475431
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157 3.7536716590
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158 3.7755011549
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159 3.7789931290
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160 3.8856965810
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161 3.8878983012
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162 3.8947579007
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163 3.8981048766
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164 3.9847251684
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165 3.9986030331
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166 4.0050774117
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167 4.0746923304
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168 4.0824781322
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169 4.1128389546
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170 4.1393521647
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171 4.1524668666
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172 4.1706059753
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173 4.1861110742
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174 4.1983656706
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175 4.2289700044
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176 4.2348208070
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177 4.2670854144
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178 4.3057401223
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179 4.3135532078
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180 4.3143497597
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181 4.4027991770
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182 4.4377672618
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183 4.4763340266
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184 4.4790825845
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185 4.4940519556
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186 4.5213915789
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187 4.5253777081
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188 4.5462059505
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189 4.5722033410
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190 4.5805552946
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191 4.6431708962
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192 4.6911526711
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193 4.6998788269
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194 4.7300243817
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195 4.7402605470
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196 4.7768989023
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197 4.8103424208
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198 4.8368074575
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199 4.8862515774
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200 4.9162136920
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201 5.0023210741
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202 5.0126233736
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203 5.0384198640
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204 5.0459516172
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205 5.0778258602
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206 5.1466946287
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207 5.1952658130
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208 5.2212308414
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209 5.2775739576
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210 5.3594721979
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211 5.3774770909
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212 5.4154258994
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213 5.4904448397
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214 5.4925992082
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215 5.5013507066
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216 5.5831175824
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217 5.6542850814
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218 5.7471154029
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219 5.7753205727
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220 5.8247753566
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221 5.8771543278
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222 5.9524517269
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223 6.0028981876
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224 6.1840784539
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225 6.1912935795
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226 6.3087420357
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227 6.4046366883
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228 6.7455131881
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229 6.8311896162
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230 10.3565747509
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231 11.9669039644
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232 13.5207978529
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233 14.1589059949
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234 14.4796909955
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.310146 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 119.739142 s ] [ CPU TIME: 7800.594224 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -192.8578627704393
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.310207 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.158242 s ] [ CPU TIME: 7825.057406 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:02:04
|
||
|
|
|