338 lines
13 KiB
Plaintext
338 lines
13 KiB
Plaintext
Date: 22/01/2021 09:07:08
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.91:41279
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[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
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[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
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[0] MPI startup(): Similar variables:
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I_MPI_EXTRA_FILESYSTEM
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I_MPI_EXTRA_FILESYSTEM_FORCE
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[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001126 s ] [ CPU TIME: 0.117773 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020788 s ] [ CPU TIME: 0.118602 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031496 s ] [ CPU TIME: 0.119270 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037477 s ] [ CPU TIME: 0.120134 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037940 s ] [ CPU TIME: 0.120471 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034622 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056160 s ] [ CPU TIME: 0.182381 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063637 s ] [ CPU TIME: 0.590425 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071791 s ] [ CPU TIME: 1.105958 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074444 s ] [ CPU TIME: 1.272625 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078130 s ] [ CPU TIME: 1.511903 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088078 s ] [ CPU TIME: 2.173696 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034916 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090674 s ] [ CPU TIME: 2.346740 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093412 s ] [ CPU TIME: 2.529171 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095777 s ] [ CPU TIME: 2.686320 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098485 s ] [ CPU TIME: 2.869803 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103128 s ] [ CPU TIME: 3.175822 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035145 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104376 s ] [ CPU TIME: 3.259814 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205428 s ] [ CPU TIME: 10.079351 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206047 s ] [ CPU TIME: 10.122190 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206621 s ] [ CPU TIME: 10.162920 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.237025 s ] [ CPU TIME: 12.255116 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.238207 s ] [ CPU TIME: 12.338028 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751877 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.238906 s ] [ CPU TIME: 12.387105 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 : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 100.159715000000 s
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wall time : 1.71869206428528 s ( x 58.2767076670315 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.107960 GB ] [ VIRT MEM : 7.016972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.983335 s ] [ CPU TIME: 114.337691 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.987980 s ] [ CPU TIME: 114.654167 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.988367 s ] [ CPU TIME: 114.682304 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.080839 s ] [ CPU TIME: 120.751556 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.081135 s ] [ CPU TIME: 120.772889 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.121948 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.101516 s ] [ CPU TIME: 122.215938 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.121960 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.103386 s ] [ CPU TIME: 122.347306 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.104463 s ] [ CPU TIME: 122.424113 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.105059 s ] [ CPU TIME: 122.466257 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.105637 s ] [ CPU TIME: 122.507567 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.105995 s ] [ CPU TIME: 122.531887 s ] <<<<< ..
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Energy of the guess = -150.055869054000
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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 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1
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2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2
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3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3
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4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4
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5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5
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6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0
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7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1
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8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0
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9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1
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10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0
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11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1
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12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0
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13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1
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14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.123539 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.166191 s ] [ CPU TIME: 245.125457 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 -11.2483677165
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2 -11.2479170793
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3 -11.2468017661
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4 -11.2463486262
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5 -1.1627511292
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6 -0.9152664843
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7 -0.8306437457
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8 -0.7059744415
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9 -0.7000124505
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10 -0.5576512415
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11 -0.5400608375
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12 -0.4740103539
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13 -0.4624020459
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14 -0.2749995460
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15 0.0643821995
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16 0.0827756791
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17 0.0850529145
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18 0.0874757801
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19 0.1019597655
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20 0.1331429877
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21 0.1402249997
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22 0.1638476149
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23 0.1644249616
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24 0.1666738166
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25 0.1720304901
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26 0.1775587190
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27 0.1977898143
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28 0.2192150864
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29 0.2517733191
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30 0.2525201305
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31 0.2904586098
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32 0.3093548128
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33 0.3307263801
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34 0.3494967352
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35 0.3931865099
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36 0.4198062719
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37 0.4296464579
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38 0.4965783748
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39 0.5231077287
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40 0.7714473636
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41 0.8017429743
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42 0.8963371916
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43 0.9043140893
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44 0.9164275830
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45 0.9236941198
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46 0.9629728021
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47 1.0009063971
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48 1.0200746714
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49 1.0568519995
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50 1.0972768433
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51 1.1040512351
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52 1.1647064948
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53 1.1848213654
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54 1.2260152390
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55 1.2510067006
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56 1.3017527841
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57 1.4389855177
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58 1.4996078943
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59 1.5393847237
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60 1.5540236587
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61 1.6452620131
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62 1.7984020391
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63 1.8636766486
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64 1.8869755146
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65 1.9087871138
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66 2.0448568801
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67 2.2135746769
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68 2.3371046495
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69 2.3380746979
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70 2.4020198105
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71 2.5864681995
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72 2.6393666640
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73 2.7240007371
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74 2.7786932038
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75 2.8228288406
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76 2.9004741015
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77 2.9861870498
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78 3.0900971850
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79 3.3073572670
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80 3.4000349414
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======== ================
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.. >>>>> [ RES MEM : 0.123871 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.169585 s ] [ CPU TIME: 245.357249 s ] <<<<< ..
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* SCF energy -153.6462257839661
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.. >>>>> [ RES MEM : 0.123962 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.254560 s ] [ CPU TIME: 250.898837 s ] <<<<< ..
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Wall time: 0:00:09
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