363 lines
14 KiB
Plaintext
363 lines
14 KiB
Plaintext
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Date: 16/11/2020 09:14:38
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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 : triazine
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Task server running : tcp://172.28.0.179:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005473 s ] [ CPU TIME: 0.037782 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.022888 s ] [ CPU TIME: 0.039232 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051273 s ] [ CPU TIME: 0.040125 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067256 s ] [ CPU TIME: 0.041043 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067899 s ] [ CPU TIME: 0.041496 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010799 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159060 s ] [ CPU TIME: 4.315659 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.194915 s ] [ CPU TIME: 6.711126 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199175 s ] [ CPU TIME: 6.960390 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202610 s ] [ CPU TIME: 7.182896 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011318 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206990 s ] [ CPU TIME: 7.479390 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011318 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.235032 s ] [ CPU TIME: 9.438391 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.237984 s ] [ CPU TIME: 9.645377 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.241429 s ] [ CPU TIME: 9.885743 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.244140 s ] [ CPU TIME: 10.074235 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 -1.118759 -0.645916
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C 6.000000 0.000000 0.000000 1.291831
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C 6.000000 0.000000 1.118759 -0.645916
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N 7.000000 0.000000 -1.188663 0.686275
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N 7.000000 0.000000 1.188663 0.686275
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N 7.000000 0.000000 0.000000 -1.372550
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H 1.000000 0.000000 2.054778 -1.186327
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H 1.000000 0.000000 -2.054778 -1.186327
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H 1.000000 0.000000 0.000000 2.372653
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.248496 s ] [ CPU TIME: 10.381596 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.255115 s ] [ CPU TIME: 10.842239 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.256425 s ] [ CPU TIME: 10.934439 s ] <<<<< ..
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* mo_num 99
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.345733 s ] [ CPU TIME: 17.200027 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.346524 s ] [ CPU TIME: 17.256652 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.347329 s ] [ CPU TIME: 17.313134 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.390906 s ] [ CPU TIME: 20.396686 s ] <<<<< ..
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AO map initialized : 15487395
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.393919 s ] [ CPU TIME: 20.611737 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.394768 s ] [ CPU TIME: 20.672732 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 : 93.1132259368896 MB
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Number of AO integrals : 8075751
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cpu time : 325.771542000000 s
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wall time : 5.15992307662964 s ( x 63.1349609600746 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.147221 GB ] [ VIRT MEM : 5.281078 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.705941 s ] [ CPU TIME: 357.037742 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.149677 GB ] [ VIRT MEM : 5.407665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.712585 s ] [ CPU TIME: 357.483957 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.149677 GB ] [ VIRT MEM : 5.407665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.713363 s ] [ CPU TIME: 357.538025 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.151890 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.024904 s ] [ CPU TIME: 369.887469 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.151890 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.025258 s ] [ CPU TIME: 369.912859 s ] <<<<< ..
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* Nuclear repulsion energy 212.1077265542655
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.156116 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.075103 s ] [ CPU TIME: 373.455169 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.156128 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.077969 s ] [ CPU TIME: 373.660746 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.079475 s ] [ CPU TIME: 373.768613 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.080276 s ] [ CPU TIME: 373.825846 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.081098 s ] [ CPU TIME: 373.884585 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.410328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.081527 s ] [ CPU TIME: 373.915677 s ] <<<<< ..
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Energy of the guess = -264.067069032557
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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 -277.7682885069 -13.7012194743 0.4135528000 0.0000000000 1
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2 -278.4122214503 -0.6439329435 0.3114697844 0.0000000000 2
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3 -278.7059003267 -0.2936788764 0.0469954606 0.0000000000 3
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4 -278.7147673061 -0.0088669794 0.0320130161 0.0000000000 4
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5 -278.7171911583 -0.0024238522 0.0038996958 0.0000000000 5
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6 -278.7172882790 -0.0000971207 0.0017596692 0.0000000000 6
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7 -278.7173058348 -0.0000175558 0.0010446171 0.0000000000 7
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8 -278.7173166006 -0.0000107657 0.0007185727 0.0000000000 8
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9 -278.7173172841 -0.0000006835 0.0007324040 0.0000000000 9
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10 -278.7173179528 -0.0000006688 0.0008067456 0.5000000000 0
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11 -278.7173183801 -0.0000004272 0.0004284190 0.2500000000 1
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12 -278.7173187662 -0.0000003862 0.0003319850 0.1250000000 0
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13 -278.7173190530 -0.0000002868 0.0002373753 0.0625000000 1
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14 -278.7173192269 -0.0000001739 0.0001597597 0.0312500000 0
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15 -278.7173193167 -0.0000000897 0.0001039009 0.0156250000 1
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16 -278.7173192129 0.0000001038 0.0001539383 0.0312500000 0
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17 -278.7173193102 -0.0000000973 0.0001099664 0.0156250000 1
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18 -278.7173193556 -0.0000000454 0.0000669013 0.0078125000 0
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19 -278.7173193756 -0.0000000199 0.0000452001 0.0039062500 1
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20 -278.7173193841 -0.0000000085 0.0000274960 0.0019531250 0
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21 -278.7173193876 -0.0000000036 0.0000184280 0.0009765625 1
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22 -278.7173193891 -0.0000000015 0.0000112506 0.0004882812 0
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23 -278.7173193897 -0.0000000006 0.0000075503 0.0002441406 1
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24 -278.7173193899 -0.0000000003 0.0000046905 0.0001220703 0
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25 -278.7173193901 -0.0000000001 0.0000031106 0.0000610352 1
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26 -278.7173193901 -0.0000000000 0.0000019567 0.0000305176 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.158936 GB ] [ VIRT MEM : 5.410328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.409864 s ] [ CPU TIME: 700.651867 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 -15.5879389281
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2 -15.5879388160
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3 -15.5878979215
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4 -11.3435152310
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5 -11.3435151872
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6 -11.3435124773
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7 -1.3640524045
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8 -1.2158368728
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9 -1.2158368408
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10 -0.9303361748
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11 -0.9303361549
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12 -0.7598280127
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13 -0.7427301954
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14 -0.6119172692
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15 -0.6119172519
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16 -0.6081288319
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17 -0.5743553875
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18 -0.4366604909
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19 -0.4366604556
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20 -0.4354413423
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21 -0.4354413191
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22 0.0979802644
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23 0.0979802660
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24 0.2052514833
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25 0.2214393235
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26 0.2214393324
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27 0.3107091493
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28 0.3838898604
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29 0.3838898743
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30 0.3978321523
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31 0.4529444750
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32 0.5388428064
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33 0.5388428300
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34 0.6382685747
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35 0.6942014120
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36 0.6942014124
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37 0.7016165068
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38 0.7140791900
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39 0.7140792097
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40 0.7549325212
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41 0.7549325352
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42 0.9153162367
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43 0.9153162552
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44 0.9174514701
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45 0.9464259911
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46 0.9702287343
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47 1.0445405488
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48 1.0445405575
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49 1.0583253636
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50 1.0750833893
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51 1.0750834315
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52 1.1034940707
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||
|
|
53 1.1665735898
|
||
|
|
54 1.1665735971
|
||
|
|
55 1.2073098025
|
||
|
|
56 1.2366963481
|
||
|
|
57 1.3101602595
|
||
|
|
58 1.3101602781
|
||
|
|
59 1.3211362043
|
||
|
|
60 1.3710185711
|
||
|
|
61 1.3710185790
|
||
|
|
62 1.5310470543
|
||
|
|
63 1.5356460872
|
||
|
|
64 1.5356461133
|
||
|
|
65 1.6380383919
|
||
|
|
66 1.7243789199
|
||
|
|
67 1.7243789484
|
||
|
|
68 1.7740281590
|
||
|
|
69 1.7936710717
|
||
|
|
70 1.7936710957
|
||
|
|
71 1.9014077686
|
||
|
|
72 1.9298154870
|
||
|
|
73 1.9298154881
|
||
|
|
74 1.9983312911
|
||
|
|
75 1.9983313004
|
||
|
|
76 2.0458269513
|
||
|
|
77 2.1687281224
|
||
|
|
78 2.1687281389
|
||
|
|
79 2.3964464534
|
||
|
|
80 2.3964464569
|
||
|
|
81 2.4157523596
|
||
|
|
82 2.4157523612
|
||
|
|
83 2.4706962281
|
||
|
|
84 2.5133949352
|
||
|
|
85 2.5395639262
|
||
|
|
86 2.5395639324
|
||
|
|
87 2.5659027593
|
||
|
|
88 2.5659027872
|
||
|
|
89 2.6738477756
|
||
|
|
90 2.9480875718
|
||
|
|
91 2.9530643563
|
||
|
|
92 2.9530643713
|
||
|
|
93 3.0336527469
|
||
|
|
94 3.1094585817
|
||
|
|
95 3.1094586096
|
||
|
|
96 3.2561753039
|
||
|
|
97 3.2744510242
|
||
|
|
98 3.2744510510
|
||
|
|
99 3.5794099541
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.159130 GB ] [ VIRT MEM : 5.549049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.417114 s ] [ CPU TIME: 701.167676 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -278.7173193900954
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.159206 GB ] [ VIRT MEM : 5.549049 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.525328 s ] [ CPU TIME: 707.968014 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:20
|
||
|
|
|