529 lines
18 KiB
Plaintext
529 lines
18 KiB
Plaintext
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Date: 05/03/2021 10:29:20
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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_CASPT2
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Task server running : tcp://172.28.0.48:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001237 s ] [ CPU TIME: 0.059633 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056962 s ] [ CPU TIME: 0.060705 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075928 s ] [ CPU TIME: 0.061659 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090086 s ] [ CPU TIME: 0.062588 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090563 s ] [ CPU TIME: 0.062938 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111034 s ] [ CPU TIME: 0.133412 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119273 s ] [ CPU TIME: 0.498980 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129842 s ] [ CPU TIME: 1.040293 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133598 s ] [ CPU TIME: 1.263987 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.138030 s ] [ CPU TIME: 1.545249 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.154267 s ] [ CPU TIME: 2.614842 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156905 s ] [ CPU TIME: 2.789279 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159359 s ] [ CPU TIME: 2.951271 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161546 s ] [ CPU TIME: 3.095304 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 -0.676938 -0.782757
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C 6.000000 0.000000 -0.676938 0.782757
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C 6.000000 0.000000 0.676938 0.782757
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C 6.000000 0.000000 0.676938 -0.782757
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H 1.000000 0.000000 -1.437981 -1.544163
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H 1.000000 0.000000 -1.437981 1.544163
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H 1.000000 0.000000 1.437981 1.544163
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H 1.000000 0.000000 1.437981 -1.544163
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173521 s ] [ CPU TIME: 3.902991 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021450 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193316 s ] [ CPU TIME: 5.238617 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023205 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195578 s ] [ CPU TIME: 5.391677 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.366865 s ] [ CPU TIME: 17.120285 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.367456 s ] [ CPU TIME: 17.162494 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.368011 s ] [ CPU TIME: 17.200968 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.402662 s ] [ CPU TIME: 19.276977 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.052814 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.423172 s ] [ CPU TIME: 20.055427 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.052814 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.423879 s ] [ CPU TIME: 20.105006 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 : 8071.41983795166 MB
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Number of AO integrals : 649613741
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cpu time : 5360.32330100000 s
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wall time : 97.9948899745941 s ( x 54.7000287707829 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.791958 GB ] [ VIRT MEM : 13.630013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.194360 s ] [ CPU TIME: 5572.164038 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.798122 GB ] [ VIRT MEM : 13.647003 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.215798 s ] [ CPU TIME: 5573.110641 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.798122 GB ] [ VIRT MEM : 13.647003 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.216135 s ] [ CPU TIME: 5573.125703 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 6.805420 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.934149 s ] [ CPU TIME: 5602.559958 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.805420 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 101.934427 s ] [ CPU TIME: 5602.580560 s ] <<<<< ..
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* Nuclear repulsion energy 98.52346980695194
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.809147 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 104.707511 s ] [ CPU TIME: 5794.365425 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.809273 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 104.718918 s ] [ CPU TIME: 5794.782706 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 104.726449 s ] [ CPU TIME: 5795.060528 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 104.727097 s ] [ CPU TIME: 5795.084556 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 104.727662 s ] [ CPU TIME: 5795.105342 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.676247 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 104.727971 s ] [ CPU TIME: 5795.116650 s ] <<<<< ..
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Energy of the guess = -138.980052130164
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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 -152.6499099309 -13.6698578007 0.5138236091 0.0000000000 1
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2 -153.5196191764 -0.8697092455 0.1666345147 0.0000000000 2
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3 -153.6910432455 -0.1714240691 0.0211816709 0.0000000000 3
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4 -153.6952542739 -0.0042110284 0.0041472599 0.0000000000 4
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5 -153.6953967967 -0.0001425228 0.0007775771 0.0000000000 5
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6 -153.6954000307 -0.0000032340 0.0002021575 0.0000000000 6
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7 -153.6954002369 -0.0000002062 0.0001461091 0.0000000000 7
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8 -153.6954002859 -0.0000000490 0.0001159830 0.0000000000 8
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9 -153.6954002875 -0.0000000016 0.0001144540 0.0000000000 9
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10 -153.6954002906 -0.0000000030 0.0001076077 0.0000000000 10
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11 -153.6954003569 -0.0000000664 0.0000395584 0.0000000000 0
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12 -153.6954003658 -0.0000000088 0.0000227262 0.0000000000 1
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13 -153.6954003676 -0.0000000018 0.0000096029 0.0000000000 0
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14 -153.6954003680 -0.0000000004 0.0000055887 0.0000000000 1
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15 -153.6954003681 -0.0000000001 0.0000025650 0.0000000000 0
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16 -153.6954003682 -0.0000000000 0.0000013952 0.0000000000 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 6.833988 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 158.923133 s ] [ CPU TIME: 9280.251100 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 -11.2481396476
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2 -11.2476640559
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3 -11.2465965893
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4 -11.2461154526
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5 -1.1556598723
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6 -0.9102076644
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7 -0.8302965668
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8 -0.7050701392
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9 -0.6974781168
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10 -0.5537283229
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11 -0.5377623352
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12 -0.4733249342
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13 -0.4632418823
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14 -0.2734568242
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15 0.0310216578
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16 0.0356272228
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17 0.0369876048
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18 0.0482257016
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19 0.0599610158
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20 0.0977173043
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21 0.1012161928
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22 0.1084733029
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23 0.1131113287
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24 0.1181082744
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25 0.1184377674
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26 0.1297062113
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27 0.1311852403
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28 0.1366375968
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29 0.1390435144
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30 0.1417662049
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31 0.1421098460
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32 0.1641876038
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33 0.2099071524
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34 0.2191755913
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35 0.2428855331
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36 0.2535505055
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37 0.2657735058
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38 0.2739644165
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39 0.2784491184
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40 0.2827986528
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41 0.3002379031
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42 0.3075393503
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43 0.3310991107
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44 0.3316504444
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45 0.3401378821
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46 0.3425087466
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47 0.3427674626
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48 0.3560512570
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49 0.3691963243
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50 0.3951025997
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51 0.3980098094
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52 0.4047514389
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53 0.4082183125
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54 0.4203409131
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55 0.4203516782
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56 0.4432337078
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57 0.4524877796
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58 0.4746454268
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59 0.4877263254
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60 0.4894457520
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61 0.4894888446
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62 0.4965878311
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63 0.5038454814
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64 0.5135332079
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65 0.5161965288
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66 0.5387921280
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67 0.5391107403
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68 0.5531710634
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69 0.5701394187
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70 0.5733283529
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71 0.5834276978
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72 0.6045689398
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73 0.6058189651
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74 0.6498207902
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75 0.6541097618
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76 0.7006324076
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77 0.7245514135
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78 0.7279561145
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79 0.7361114838
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80 0.7447488989
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81 0.7556047711
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82 0.7621150067
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83 0.7783548842
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84 0.8105646977
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85 0.8478702896
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86 0.8675814348
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87 0.8971791372
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88 0.9205252671
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89 0.9250920949
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90 0.9262814825
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91 0.9341600606
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92 0.9411229677
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93 0.9418608370
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94 0.9459512110
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95 0.9499486446
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96 0.9883522438
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97 0.9964551722
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98 1.0232131089
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99 1.0360503540
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100 1.0388621695
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101 1.0440591689
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102 1.0594952916
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103 1.0595588164
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104 1.0605126286
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105 1.1115189944
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106 1.1136005301
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107 1.1171512034
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108 1.1183471140
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109 1.1378590662
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110 1.1462636341
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111 1.1749240856
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112 1.1784561169
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113 1.1935322686
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114 1.1935342660
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115 1.2348498282
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116 1.2435422949
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117 1.2564343687
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118 1.2592679693
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119 1.2606263944
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120 1.2751139944
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121 1.2874346035
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122 1.3388970100
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123 1.3607298388
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124 1.3830303008
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125 1.4126239028
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126 1.4168715528
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127 1.4248818088
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128 1.4449928376
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129 1.4669090833
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130 1.4871134900
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131 1.5283917799
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132 1.5437584123
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133 1.5564891277
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134 1.5787593372
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135 1.6270171834
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136 1.6372680156
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137 1.6813993302
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138 1.7027112648
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139 1.7131573757
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140 1.7364886167
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141 1.7418191435
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142 1.7952204846
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143 1.8079135946
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144 1.8152680160
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145 1.8167409090
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146 1.8485271415
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147 1.8510588991
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148 1.8811695737
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149 1.9178108279
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150 1.9209010562
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151 1.9532634588
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152 1.9769164215
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153 1.9774339204
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154 1.9923028612
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155 1.9948040139
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156 2.0594245315
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157 2.0673867516
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158 2.0772831098
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159 2.0939180894
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160 2.1029015924
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161 2.1647611717
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162 2.1892488151
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163 2.2327147683
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164 2.2488235248
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165 2.2775516284
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166 2.3402230166
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167 2.3610555986
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168 2.3792045854
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169 2.3918073987
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170 2.4187464914
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171 2.4553713551
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172 2.6325027421
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173 2.7488868760
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174 2.7712400359
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175 2.8163475312
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176 2.9705877593
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177 2.9919962466
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178 2.9976989724
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179 3.0986515220
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180 3.1288991583
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181 3.1565489661
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182 3.1949837161
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183 3.2111993312
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184 3.2121261484
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185 3.2231901466
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186 3.2654335072
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187 3.3044359593
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188 3.3175166958
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189 3.3379637532
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190 3.3558951772
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191 3.4484129688
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192 3.4709554271
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193 3.5140731271
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194 3.5200216802
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195 3.5259647605
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196 3.5400065466
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197 3.5513881333
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198 3.5780471895
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199 3.5843385677
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200 3.6116846837
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201 3.6345546269
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202 3.6472226877
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203 3.7008269437
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204 3.7301224663
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205 3.7800579853
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206 3.7872191274
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207 3.7918992583
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208 3.7952508227
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209 3.8518931878
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210 3.8900626254
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211 3.8910192318
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212 3.9154098464
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213 3.9225039520
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214 3.9477323845
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215 3.9919042139
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216 4.0480572898
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217 4.0578217656
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218 4.0670329902
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219 4.0773037754
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220 4.0893558413
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221 4.1204831679
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222 4.1795816773
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223 4.1815675336
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224 4.1939193340
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225 4.2009863902
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226 4.2031611393
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227 4.2829261000
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228 4.3101736706
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229 4.3389331526
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230 4.3624618818
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231 4.3709269866
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232 4.4603277791
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233 4.4991103576
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234 4.5626169091
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235 4.5802334516
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236 4.6146632964
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237 4.6256377397
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238 4.6260313697
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239 4.6306481152
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240 4.6773609730
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241 4.8005345054
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242 4.8409434647
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243 4.8969049729
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244 4.9113109688
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245 5.0144341571
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246 5.0258846940
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247 5.0447122480
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248 5.0643683385
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249 5.0784767773
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250 5.1274536340
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251 5.1412913021
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252 5.1854121894
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253 5.2626849058
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254 5.3853037900
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255 5.4851421670
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256 5.4990030262
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257 5.5218547494
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258 5.6754549119
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259 5.7105050741
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260 5.7370577621
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261 5.7520656070
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262 5.8249697209
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263 6.0333829701
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264 6.0929518431
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265 6.0974989520
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266 6.1802347604
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267 6.3850260062
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268 6.4024575664
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269 6.7630026928
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270 6.9423571127
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271 6.9740536319
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272 7.6899406503
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273 14.7527989054
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274 16.9960126220
|
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275 17.2679936604
|
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276 17.4142548519
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.834621 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 158.942395 s ] [ CPU TIME: 9281.634137 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6954003681691
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.834637 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 159.556434 s ] [ CPU TIME: 9307.173644 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:02:43
|
||
|
|
|