377 lines
14 KiB
Plaintext
377 lines
14 KiB
Plaintext
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Date: 24/10/2020 12:23:12
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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://172.28.1.114:41279
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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: 0.001409 s ] [ CPU TIME: 0.058004 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: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 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 : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< ..
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* mo_num 114
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< ..
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AO map initialized : 26357430
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 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 : 163.234077453613 MB
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Number of AO integrals : 13834782
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cpu time : 606.321816000000 s
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wall time : 9.52039003372192 s ( x 63.6866571487474 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 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 : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< ..
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Energy of the guess = -169.607777753711
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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 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1
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2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0
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3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1
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4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0
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5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1
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6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0
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7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1
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8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0
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9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1
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10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0
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11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1
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12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0
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13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1
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14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0
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15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1
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16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2
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17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0
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18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1
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19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0
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20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1
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21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0
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22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 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 -11.3670721412
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2 -11.2968284999
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3 -11.2968284950
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4 -11.1552563805
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5 -11.1552563664
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6 -11.0839473897
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7 -1.8189853769
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8 -1.2506958957
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9 -1.1860151465
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10 -1.1860151458
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11 -1.1291554942
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12 -0.9821667239
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13 -0.9821667155
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14 -0.9095044914
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15 -0.6021162889
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16 -0.6021162849
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17 -0.5614766878
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18 -0.5614766846
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19 -0.5035140455
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20 -0.3154147456
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21 -0.3154147396
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22 0.1916076151
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23 0.2093712730
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24 0.2093712796
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25 0.2741392699
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26 0.2741392793
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27 0.3329275377
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28 0.4045318881
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29 0.4202447594
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30 0.4202447649
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31 0.4475610094
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32 0.5385990120
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33 0.5385990153
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34 0.5687194888
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35 0.6595999438
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36 0.6595999487
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37 0.6711535124
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38 0.6711535148
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39 0.7018992036
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40 0.7667783030
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41 0.7667783109
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42 0.8695199793
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43 0.8872769064
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44 0.8872769191
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45 0.8924454260
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46 0.8924454329
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47 0.9681470031
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48 1.0630820388
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49 1.1179157334
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50 1.1664563193
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51 1.1664563233
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52 1.1956330074
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53 1.1956330110
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54 1.4436291525
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55 1.4618142250
|
||
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|
56 1.4661405233
|
||
|
|
57 1.6864702942
|
||
|
|
58 1.6864703032
|
||
|
|
59 1.7071802105
|
||
|
|
60 1.7440903871
|
||
|
|
61 1.7493181427
|
||
|
|
62 1.7493181481
|
||
|
|
63 1.7621496029
|
||
|
|
64 1.7621496067
|
||
|
|
65 1.9342956187
|
||
|
|
66 1.9342956258
|
||
|
|
67 2.1696144589
|
||
|
|
68 2.1696144631
|
||
|
|
69 2.2453406718
|
||
|
|
70 2.2453406752
|
||
|
|
71 2.3308495593
|
||
|
|
72 2.3784389099
|
||
|
|
73 2.6143104759
|
||
|
|
74 2.6863984050
|
||
|
|
75 2.8330375531
|
||
|
|
76 2.8330375567
|
||
|
|
77 2.8557626991
|
||
|
|
78 2.8557627034
|
||
|
|
79 2.8565896755
|
||
|
|
80 2.8565896808
|
||
|
|
81 2.8628963804
|
||
|
|
82 2.8628964057
|
||
|
|
83 2.8795001373
|
||
|
|
84 2.9918277492
|
||
|
|
85 3.2121824094
|
||
|
|
86 3.2243183395
|
||
|
|
87 3.2243183560
|
||
|
|
88 3.4007317583
|
||
|
|
89 3.6048102399
|
||
|
|
90 3.6048102836
|
||
|
|
91 3.7598400237
|
||
|
|
92 3.7814924215
|
||
|
|
93 3.8544915797
|
||
|
|
94 3.8544915998
|
||
|
|
95 4.0172386507
|
||
|
|
96 4.0172386555
|
||
|
|
97 4.2926210418
|
||
|
|
98 4.5846076817
|
||
|
|
99 4.5846077003
|
||
|
|
100 5.1151022792
|
||
|
|
101 5.1151022904
|
||
|
|
102 5.6915486990
|
||
|
|
103 5.8704432515
|
||
|
|
104 5.8704432980
|
||
|
|
105 6.0724016624
|
||
|
|
106 6.2486670465
|
||
|
|
107 6.2486670511
|
||
|
|
108 6.4688192845
|
||
|
|
109 7.2227194164
|
||
|
|
110 11.9527106440
|
||
|
|
111 11.9527106669
|
||
|
|
112 14.3970799374
|
||
|
|
113 14.3970801460
|
||
|
|
114 25.3261135165
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -216.8070221366238
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:17
|
||
|
|
|