331 lines
13 KiB
Plaintext
331 lines
13 KiB
Plaintext
Date: 02/02/2021 09:22:30
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.0.65:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001422 s ] [ CPU TIME: 0.061527 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024585 s ] [ CPU TIME: 0.062361 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: 0.040856 s ] [ CPU TIME: 0.063080 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: 0.054951 s ] [ CPU TIME: 0.064126 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: 0.055439 s ] [ CPU TIME: 0.064463 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019203 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080667 s ] [ CPU TIME: 0.294758 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085134 s ] [ CPU TIME: 0.535385 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088320 s ] [ CPU TIME: 0.726431 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091714 s ] [ CPU TIME: 0.934145 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096667 s ] [ CPU TIME: 1.250977 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111822 s ] [ CPU TIME: 2.261697 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114481 s ] [ CPU TIME: 2.438551 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117349 s ] [ CPU TIME: 2.629541 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119822 s ] [ CPU TIME: 2.792876 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122896 s ] [ CPU TIME: 2.998138 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126996 s ] [ CPU TIME: 3.271243 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128465 s ] [ CPU TIME: 3.369405 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: 0.183967 s ] [ CPU TIME: 7.068661 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: 0.184592 s ] [ CPU TIME: 7.111875 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: 0.185222 s ] [ CPU TIME: 7.154068 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: 0.209894 s ] [ CPU TIME: 8.803427 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 : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211096 s ] [ CPU TIME: 8.884911 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211781 s ] [ CPU TIME: 8.931628 s ] <<<<< ..
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 97.6205070000000 s
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wall time : 1.69738101959229 s ( x 57.5124299572106 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.092751 GB ] [ VIRT MEM : 5.274994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.930010 s ] [ CPU TIME: 108.000626 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.933591 s ] [ CPU TIME: 108.245517 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.933975 s ] [ CPU TIME: 108.272288 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.039939 s ] [ CPU TIME: 115.206126 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.040218 s ] [ CPU TIME: 115.227452 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105625 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.061292 s ] [ CPU TIME: 116.719283 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.063264 s ] [ CPU TIME: 116.858830 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.064236 s ] [ CPU TIME: 116.925405 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.064815 s ] [ CPU TIME: 116.968506 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.065413 s ] [ CPU TIME: 117.010501 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.065733 s ] [ CPU TIME: 117.033445 s ] <<<<< ..
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Energy of the guess = -150.055869066250
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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 -153.5295353158 -3.4736662495 0.2299224761 0.0000000000 1
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2 -153.6252496941 -0.0957143784 0.0840535068 0.0000000000 2
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3 -153.6457179948 -0.0204683007 0.0091378235 0.0000000000 3
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4 -153.6462156372 -0.0004976424 0.0013501963 0.0000000000 4
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5 -153.6462239580 -0.0000083208 0.0008792496 0.0000000000 5
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6 -153.6462252086 -0.0000012507 0.0010006632 0.5000000000 0
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7 -153.6462255186 -0.0000003100 0.0002568415 0.2500000000 1
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8 -153.6462256832 -0.0000001646 0.0001748004 0.1250000000 0
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9 -153.6462257535 -0.0000000703 0.0001038577 0.0625000000 1
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10 -153.6462257764 -0.0000000229 0.0000528018 0.0312500000 0
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11 -153.6462257823 -0.0000000058 0.0000239547 0.0156250000 1
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12 -153.6462257835 -0.0000000012 0.0000101623 0.0078125000 0
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13 -153.6462257837 -0.0000000002 0.0000041895 0.0039062500 1
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14 -153.6462257838 -0.0000000000 0.0000017120 0.0019531250 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.107288 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.009167 s ] [ CPU TIME: 246.999737 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 -11.2483677167
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2 -11.2479170795
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3 -11.2468017664
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4 -11.2463486265
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5 -1.1627511260
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6 -0.9152664850
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7 -0.8306437463
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8 -0.7059744447
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9 -0.7000124518
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10 -0.5576512432
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11 -0.5400608357
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12 -0.4740103521
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13 -0.4624020455
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14 -0.2749995463
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15 0.0643821994
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16 0.0827756789
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17 0.0850529143
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18 0.0874757800
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19 0.1019597654
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20 0.1331429880
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21 0.1402249998
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22 0.1638476146
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23 0.1644249617
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24 0.1666738164
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25 0.1720304901
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26 0.1775587193
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27 0.1977898144
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28 0.2192150863
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29 0.2517733190
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30 0.2525201304
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31 0.2904586090
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32 0.3093548113
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33 0.3307263778
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34 0.3494967376
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35 0.3931865105
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36 0.4198062725
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37 0.4296464589
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38 0.4965783751
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39 0.5231077263
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40 0.7714473645
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41 0.8017429715
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42 0.8963371888
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43 0.9043140878
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44 0.9164275837
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45 0.9236941205
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46 0.9629728023
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47 1.0009063967
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48 1.0200746695
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49 1.0568520047
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50 1.0972768460
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51 1.1040512341
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52 1.1647064927
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53 1.1848213698
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54 1.2260152370
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55 1.2510067042
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56 1.3017527824
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57 1.4389855201
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58 1.4996078932
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59 1.5393847270
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60 1.5540236610
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61 1.6452620135
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62 1.7984020363
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63 1.8636766485
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64 1.8869755146
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65 1.9087871175
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66 2.0448568767
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67 2.2135746705
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68 2.3371046441
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69 2.3380746954
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70 2.4020198080
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71 2.5864681929
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72 2.6393666620
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73 2.7240007336
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74 2.7786931988
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75 2.8228288406
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76 2.9004740988
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77 2.9861870470
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78 3.0900971851
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79 3.3073572621
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80 3.4000349430
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======== ================
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.. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.013349 s ] [ CPU TIME: 247.274380 s ] <<<<< ..
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* SCF energy -153.6462257837728
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.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.134453 s ] [ CPU TIME: 255.265421 s ] <<<<< ..
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Wall time: 0:00:08
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