331 lines
13 KiB
Plaintext
331 lines
13 KiB
Plaintext
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Date: 25/02/2021 16:05:24
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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://172.28.0.240:41279
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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: 0.001499 s ] [ CPU TIME: 0.057158 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: 0.003072 s ] [ CPU TIME: 0.057891 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: 0.004106 s ] [ CPU TIME: 0.058512 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005672 s ] [ CPU TIME: 0.059255 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006141 s ] [ CPU TIME: 0.059595 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041777 s ] [ CPU TIME: 1.253852 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054963 s ] [ CPU TIME: 1.938539 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058339 s ] [ CPU TIME: 2.109053 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061729 s ] [ CPU TIME: 2.286955 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064803 s ] [ CPU TIME: 2.451398 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066416 s ] [ CPU TIME: 2.539064 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068551 s ] [ CPU TIME: 2.654950 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070951 s ] [ CPU TIME: 2.785157 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073239 s ] [ CPU TIME: 2.908279 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 : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076838 s ] [ CPU TIME: 3.114553 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082961 s ] [ CPU TIME: 3.474428 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083962 s ] [ CPU TIME: 3.534123 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142504 s ] [ CPU TIME: 7.055948 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143133 s ] [ CPU TIME: 7.093818 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143758 s ] [ CPU TIME: 7.132672 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.145506 s ] [ CPU TIME: 7.239424 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 : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146792 s ] [ CPU TIME: 7.318675 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147575 s ] [ CPU TIME: 7.366735 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 : 36.5085754394531 MB
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Number of AO integrals : 3172943
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cpu time : 76.6275400000000 s
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wall time : 1.44498801231384 s ( x 53.0298793810041 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.093266 GB ] [ VIRT MEM : 5.275990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.618622 s ] [ CPU TIME: 85.811633 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.623007 s ] [ CPU TIME: 86.111389 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.623415 s ] [ CPU TIME: 86.140371 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.703725 s ] [ CPU TIME: 91.266140 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.703999 s ] [ CPU TIME: 91.286032 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 : 0.105343 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.729027 s ] [ CPU TIME: 93.007615 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.731379 s ] [ CPU TIME: 93.169457 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.732640 s ] [ CPU TIME: 93.256016 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.733268 s ] [ CPU TIME: 93.299111 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.733865 s ] [ CPU TIME: 93.340229 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.734215 s ] [ CPU TIME: 93.363963 s ] <<<<< ..
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Energy of the guess = -150.082409799989
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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 -153.5280776209 -3.4456678209 0.2300501082 0.0000000000 1
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2 -153.6240007300 -0.0959231092 0.0838383937 0.0000000000 2
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3 -153.6444248848 -0.0204241548 0.0090533867 0.0000000000 3
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4 -153.6449246891 -0.0004998043 0.0013746320 0.0000000000 4
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5 -153.6449332009 -0.0000085118 0.0008703519 0.0000000000 5
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6 -153.6449343921 -0.0000011912 0.0009977295 0.5000000000 0
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7 -153.6449347152 -0.0000003231 0.0002696780 0.2500000000 1
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8 -153.6449348906 -0.0000001754 0.0001843618 0.1250000000 0
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9 -153.6449349668 -0.0000000762 0.0001098536 0.0625000000 1
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10 -153.6449349921 -0.0000000253 0.0000560271 0.0312500000 0
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11 -153.6449349986 -0.0000000065 0.0000255007 0.0156250000 1
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12 -153.6449350000 -0.0000000014 0.0000108546 0.0078125000 0
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13 -153.6449350002 -0.0000000003 0.0000044892 0.0039062500 1
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14 -153.6449350003 -0.0000000000 0.0000018402 0.0019531250 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.107094 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.709291 s ] [ CPU TIME: 226.675162 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 -11.2504044066
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2 -11.2499554577
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3 -11.2489133547
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4 -11.2484608134
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5 -1.1594169805
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6 -0.9125778323
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7 -0.8320106690
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8 -0.7071176699
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9 -0.6993643051
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10 -0.5557714060
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11 -0.5384300557
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12 -0.4717509333
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13 -0.4653675665
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14 -0.2728342395
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15 0.0625404447
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16 0.0826348177
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17 0.0849574594
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18 0.0874640215
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19 0.1018260315
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20 0.1334392693
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21 0.1402362419
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22 0.1633197843
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23 0.1647196295
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24 0.1666344891
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25 0.1717693683
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26 0.1775989992
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27 0.1967391823
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28 0.2190217241
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29 0.2517787144
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30 0.2524618180
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31 0.2903988511
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32 0.3069573883
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33 0.3306368247
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34 0.3491274340
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35 0.3918669334
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36 0.4177960514
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37 0.4301168820
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38 0.4928873168
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39 0.5201216689
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40 0.7742186454
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41 0.7974274149
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42 0.8949156325
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43 0.9049746085
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44 0.9179344258
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45 0.9251620625
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46 0.9617377821
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47 0.9995063000
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48 1.0139613084
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49 1.0598924125
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50 1.0997062022
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51 1.1002262582
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52 1.1616130363
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53 1.1827296397
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54 1.2252959499
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55 1.2505157270
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56 1.2981113910
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57 1.4391190892
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58 1.4920695453
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59 1.5363797828
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60 1.5570505488
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61 1.6417234189
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62 1.7947064495
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63 1.8592314035
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64 1.8831087530
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65 1.9076707552
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66 2.0445442642
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67 2.2084948202
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68 2.3310656055
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69 2.3392278060
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70 2.3883910629
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71 2.5812633658
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72 2.6282806999
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73 2.7128389564
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74 2.7684005875
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75 2.8101317910
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76 2.9017061825
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77 2.9823042950
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78 3.0791715513
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79 3.2986291501
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80 3.3893969232
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======== ================
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.. >>>>> [ RES MEM : 0.107468 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.713689 s ] [ CPU TIME: 226.968477 s ] <<<<< ..
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* SCF energy -153.6449350002909
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.. >>>>> [ RES MEM : 0.107616 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.796935 s ] [ CPU TIME: 232.426268 s ] <<<<< ..
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Wall time: 0:00:05
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