357 lines
13 KiB
Plaintext
357 lines
13 KiB
Plaintext
Date: 11/05/2021 17:31:17
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : triazine
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Task server running : tcp://10.131.12.57:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000975 s ] [ CPU TIME: 0.031129 s ] <<<<< ..
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* mo_num 99
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092284 s ] [ CPU TIME: 3.774119 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099218 s ] [ CPU TIME: 4.656197 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103213 s ] [ CPU TIME: 5.160893 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103913 s ] [ CPU TIME: 5.249511 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104520 s ] [ CPU TIME: 5.327930 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111953 s ] [ CPU TIME: 6.211625 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017281 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121316 s ] [ CPU TIME: 7.370949 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125650 s ] [ CPU TIME: 7.858905 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129414 s ] [ CPU TIME: 8.329204 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161969 s ] [ CPU TIME: 12.464989 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168269 s ] [ CPU TIME: 13.265319 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177087 s ] [ CPU TIME: 14.385632 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017490 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188833 s ] [ CPU TIME: 15.876043 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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Minimal interatomic distance found: 1.0808 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.297844 s ] [ CPU TIME: 29.583734 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.303126 s ] [ CPU TIME: 30.260075 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.306049 s ] [ CPU TIME: 30.633533 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.339261 s ] [ CPU TIME: 34.852512 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.347254 s ] [ CPU TIME: 35.870631 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.354861 s ] [ CPU TIME: 36.836138 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355620 s ] [ CPU TIME: 36.935590 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 : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.363089 s ] [ CPU TIME: 37.883466 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.403894 s ] [ CPU TIME: 43.067070 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024044 GB ] [ VIRT MEM : 9.041576 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.480965 s ] [ CPU TIME: 47.290831 s ] <<<<< ..
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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 : 8083149
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cpu time : 300.859295000000 s
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wall time : 2.90801906585693 s ( x 103.458501538862 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.179943 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.295557 s ] [ CPU TIME: 341.794178 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.295870 s ] [ CPU TIME: 341.837848 s ] <<<<< ..
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* Nuclear repulsion energy 212.1077264149157
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.308949 s ] [ CPU TIME: 343.499603 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.313018 s ] [ CPU TIME: 344.016670 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.317357 s ] [ CPU TIME: 344.568203 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.180817 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.330412 s ] [ CPU TIME: 346.228767 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.190323 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.457879 s ] [ CPU TIME: 362.485203 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.540894 s ] [ CPU TIME: 373.111282 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.541550 s ] [ CPU TIME: 373.195432 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.542287 s ] [ CPU TIME: 373.287924 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.606944 s ] [ CPU TIME: 381.500998 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.194885 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.644272 s ] [ CPU TIME: 386.236367 s ] <<<<< ..
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Energy of the guess = -278.717319390476
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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 -278.7173193926 -0.0000000022 0.0000059710 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199787 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.990177 s ] [ CPU TIME: 430.488223 s ] <<<<< ..
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2 -278.7173193927 -0.0000000000 0.0000019625 0.0000000000 2
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.205620 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.752237 s ] [ CPU TIME: 559.387862 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 -15.5879387870
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2 -15.5879380481
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3 -15.5878972073
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4 -11.3435161504
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5 -11.3435145699
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6 -11.3435129761
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7 -1.3640521709
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8 -1.2158366191
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9 -1.2158366023
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10 -0.9303360704
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11 -0.9303360700
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12 -0.7598281654
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13 -0.7427299485
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14 -0.6119176483
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15 -0.6119169538
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16 -0.6081287412
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17 -0.5743549716
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18 -0.4366605290
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19 -0.4366593069
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20 -0.4354418243
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21 -0.4354411704
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22 0.0979803476
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23 0.0979805416
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24 0.2052513685
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25 0.2214390187
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26 0.2214393880
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27 0.3107090064
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28 0.3838896960
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29 0.3838902021
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30 0.3978323151
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31 0.4529444882
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32 0.5388426689
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33 0.5388434440
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34 0.6382686790
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35 0.6942012958
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36 0.6942012985
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37 0.7016164253
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38 0.7140788410
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39 0.7140796619
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40 0.7549324502
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41 0.7549324589
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42 0.9153160491
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43 0.9153160606
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44 0.9174516196
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45 0.9464260732
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46 0.9702288829
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47 1.0445407287
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48 1.0445407308
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49 1.0583254233
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50 1.0750828876
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51 1.0750842740
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52 1.1034940159
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53 1.1665737801
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54 1.1665737802
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55 1.2073100002
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56 1.2366963818
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57 1.3101597563
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58 1.3101605171
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59 1.3211363444
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60 1.3710185827
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61 1.3710187413
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62 1.5310470010
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63 1.5356457012
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64 1.5356466443
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65 1.6380385201
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66 1.7243786408
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67 1.7243797107
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68 1.7740281682
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69 1.7936710930
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70 1.7936711137
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71 1.9014076053
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72 1.9298154936
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73 1.9298155017
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74 1.9983311499
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75 1.9983311584
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76 2.0458271855
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77 2.1687280586
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78 2.1687281087
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79 2.3964464710
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80 2.3964465043
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81 2.4157527082
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82 2.4157527128
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83 2.4706961898
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84 2.5133950094
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85 2.5395642143
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86 2.5395642151
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87 2.5659029506
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88 2.5659029888
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89 2.6738481329
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90 2.9480878704
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91 2.9530644392
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92 2.9530644461
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93 3.0336529279
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94 3.1094588148
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95 3.1094588329
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96 3.2561755312
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97 3.2744512468
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98 3.2744512541
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99 3.5794102052
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======== ================
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.. >>>>> [ RES MEM : 0.205791 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.762539 s ] [ CPU TIME: 560.708361 s ] <<<<< ..
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* SCF energy -278.7173193926682
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.. >>>>> [ RES MEM : 0.205929 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.424665 s ] [ CPU TIME: 654.228886 s ] <<<<< ..
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Wall time: 0:00:16
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