347 lines
13 KiB
Plaintext
347 lines
13 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 : tetrazine
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Task server running : tcp://172.28.1.42:41279
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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: 0.030056 s ] [ CPU TIME: 0.041402 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104676 s ] [ CPU TIME: 0.042851 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164945 s ] [ CPU TIME: 0.044066 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181912 s ] [ CPU TIME: 0.045153 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.182500 s ] [ CPU TIME: 0.045594 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010811 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.282784 s ] [ CPU TIME: 0.115213 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.288563 s ] [ CPU TIME: 0.392335 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.293264 s ] [ CPU TIME: 0.638518 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.296548 s ] [ CPU TIME: 0.840554 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011280 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.320096 s ] [ CPU TIME: 2.362052 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011280 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.344445 s ] [ CPU TIME: 3.917592 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.347516 s ] [ CPU TIME: 4.109229 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.351328 s ] [ CPU TIME: 4.357237 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.354112 s ] [ CPU TIME: 4.537915 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 0.000000 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 1.194211 0.000000 0.661330
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N 7.000000 -1.194211 0.000000 0.661330
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N 7.000000 1.194211 0.000000 -0.661330
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N 7.000000 -1.194211 0.000000 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.358772 s ] [ CPU TIME: 4.844742 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.365315 s ] [ CPU TIME: 5.268733 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.366698 s ] [ CPU TIME: 5.359022 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.445697 s ] [ CPU TIME: 10.542001 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.446487 s ] [ CPU TIME: 10.595419 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.447268 s ] [ CPU TIME: 10.648256 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.483962 s ] [ CPU TIME: 13.101568 s ] <<<<< ..
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AO map initialized : 12753775
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015995 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.486982 s ] [ CPU TIME: 13.304943 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016239 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.487865 s ] [ CPU TIME: 13.364290 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 : 73.3387241363525 MB
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Number of AO integrals : 6519315
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cpu time : 303.582710000000 s
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wall time : 4.77062988281250 s ( x 63.6357708431207 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.124737 GB ] [ VIRT MEM : 5.250702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.450586 s ] [ CPU TIME: 333.810917 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127949 GB ] [ VIRT MEM : 5.373333 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.455215 s ] [ CPU TIME: 333.947571 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127949 GB ] [ VIRT MEM : 5.373333 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.455920 s ] [ CPU TIME: 333.972810 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.134296 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.754342 s ] [ CPU TIME: 346.270431 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.134296 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.754700 s ] [ CPU TIME: 346.296550 s ] <<<<< ..
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* Nuclear repulsion energy 212.8576748109533
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137566 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.796402 s ] [ CPU TIME: 349.249185 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137600 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.799113 s ] [ CPU TIME: 349.441172 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.800397 s ] [ CPU TIME: 349.531714 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.801188 s ] [ CPU TIME: 349.587510 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.801981 s ] [ CPU TIME: 349.643317 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.375767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.802428 s ] [ CPU TIME: 349.675182 s ] <<<<< ..
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Energy of the guess = -278.808388470748
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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 -292.3931235095 -13.5847350388 0.7363069067 0.0000000000 1
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2 -293.9175920511 -1.5244685415 0.4465448689 0.0000000000 2
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3 -294.5896876334 -0.6720955823 0.0963631056 0.0000000000 3
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4 -294.6141781927 -0.0244905593 0.0163467747 0.0000000000 4
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5 -294.6155942854 -0.0014160927 0.0041334986 0.0000000000 5
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6 -294.6157352879 -0.0001410025 0.0013687362 0.0000000000 6
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7 -294.6157420665 -0.0000067786 0.0005912161 0.0000000000 7
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8 -294.6157429244 -0.0000008578 0.0002010017 0.0000000000 8
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9 -294.6157427197 0.0000002047 0.0002104378 0.0000000000 0
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10 -294.6157430110 -0.0000002913 0.0000911826 0.0000000000 1
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11 -294.6157430608 -0.0000000499 0.0000515139 0.0000000000 0
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12 -294.6157430712 -0.0000000103 0.0000247832 0.0000000000 1
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13 -294.6157430735 -0.0000000023 0.0000136840 0.0000000000 0
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14 -294.6157430741 -0.0000000005 0.0000071632 0.0000000000 1
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15 -294.6157430742 -0.0000000001 0.0000038669 0.0000000000 0
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16 -294.6157430742 -0.0000000000 0.0000021892 0.0000000000 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.139862 GB ] [ VIRT MEM : 5.375767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.744660 s ] [ CPU TIME: 543.924815 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 -15.6632238096
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2 -15.6631869070
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3 -15.6623534035
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4 -15.6623503547
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5 -11.3436076930
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6 -11.3435726771
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7 -1.4433131134
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8 -1.3388389677
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9 -1.1928931374
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10 -1.0265303110
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11 -0.9600940055
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12 -0.7897941805
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13 -0.7503260941
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14 -0.6989104122
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15 -0.6452383260
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16 -0.5629197030
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17 -0.5318369185
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18 -0.5247179416
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19 -0.4947396999
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20 -0.4331415282
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21 -0.4161948249
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22 0.0352346538
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23 0.0857652343
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24 0.2049806338
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25 0.2051314694
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26 0.2936570123
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27 0.3258837241
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28 0.3535264417
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29 0.4332711900
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30 0.4826753776
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31 0.5132053352
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32 0.6061883742
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33 0.6464596375
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34 0.6843590535
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35 0.6913765350
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36 0.6927044233
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37 0.7247810110
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38 0.8320154120
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39 0.8721108165
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40 0.8984811319
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41 0.9135278395
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42 0.9140081068
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43 0.9635914244
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44 0.9737351892
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45 0.9779762909
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46 1.0263739670
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47 1.0356396321
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48 1.0690420506
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49 1.0939221172
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50 1.0963874408
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51 1.1387214228
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52 1.1609922953
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53 1.1768040823
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54 1.2790395520
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55 1.2921341676
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56 1.3501170986
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57 1.3823295025
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58 1.4748759870
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59 1.5436904702
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60 1.5760080741
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61 1.6222545642
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62 1.6638286347
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63 1.6904677257
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64 1.7251885292
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65 1.7883298303
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66 1.7968765173
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67 1.8635492267
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68 1.8948507315
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69 1.8988373245
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70 1.9797262669
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71 1.9831191791
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72 2.0240642169
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|
|
73 2.1825332070
|
||
|
|
74 2.3167709272
|
||
|
|
75 2.3644153700
|
||
|
|
76 2.3655235916
|
||
|
|
77 2.4128939703
|
||
|
|
78 2.4466618146
|
||
|
|
79 2.5190764173
|
||
|
|
80 2.5526510363
|
||
|
|
81 2.6077414331
|
||
|
|
82 2.6383524225
|
||
|
|
83 2.6653548415
|
||
|
|
84 2.7544381758
|
||
|
|
85 2.7699681569
|
||
|
|
86 2.8134079815
|
||
|
|
87 3.0085766924
|
||
|
|
88 3.0111474465
|
||
|
|
89 3.0803374305
|
||
|
|
90 3.1086903217
|
||
|
|
91 3.2018842110
|
||
|
|
92 3.2214121077
|
||
|
|
93 3.4310412804
|
||
|
|
94 3.7651351131
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.140072 GB ] [ VIRT MEM : 5.514488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.750935 s ] [ CPU TIME: 544.361845 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -294.6157430742373
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.140221 GB ] [ VIRT MEM : 5.514488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.852756 s ] [ CPU TIME: 550.728142 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:17
|
||
|
|
|