222 lines
9.7 KiB
Plaintext
222 lines
9.7 KiB
Plaintext
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Date: 26/10/2020 21:56:03
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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Task server running : tcp://172.28.1.41:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 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 0.736881 0.000000
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C 6.000000 -0.638158 0.368441 0.000000
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C 6.000000 -0.638158 -0.368441 0.000000
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C 6.000000 0.000000 -0.736881 0.000000
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C 6.000000 0.638158 -0.368441 0.000000
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C 6.000000 0.638158 0.368441 0.000000
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H 1.000000 -1.133348 0.654339 0.000000
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H 1.000000 -1.133348 -0.654339 0.000000
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H 1.000000 0.000000 -1.308677 0.000000
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H 1.000000 1.133348 -0.654339 0.000000
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H 1.000000 1.133348 0.654339 0.000000
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H 1.000000 0.000000 1.308677 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< ..
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* mo_num 264
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< ..
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AO map initialized : 1019283825
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 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 : 6155.62860298157 MB
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Number of AO integrals : 516392532
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cpu time : 8753.35238400000 s
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wall time : 130.420612096786 s ( x 67.1163265013972 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< ..
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* Nuclear repulsion energy 385.2770194060182
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< ..
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Energy of the guess = -135.486896379862
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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 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1
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2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0
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3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1
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4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0
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5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1
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6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0
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