382 lines
14 KiB
Plaintext
382 lines
14 KiB
Plaintext
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Date: 21/01/2021 10:29:26
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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://172.28.1.105:41379
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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: 0.001638 s ] [ CPU TIME: 0.061351 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: 0.039023 s ] [ CPU TIME: 0.062457 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: 0.052330 s ] [ CPU TIME: 0.063198 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: 0.094797 s ] [ CPU TIME: 0.064079 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: 0.095321 s ] [ CPU TIME: 0.064418 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129860 s ] [ CPU TIME: 0.130108 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139989 s ] [ CPU TIME: 0.702273 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144228 s ] [ CPU TIME: 0.928956 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147621 s ] [ CPU TIME: 1.138450 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.152102 s ] [ CPU TIME: 1.431758 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.198888 s ] [ CPU TIME: 4.673461 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217884 s ] [ CPU TIME: 6.002515 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.263807 s ] [ CPU TIME: 9.217107 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.346769 s ] [ CPU TIME: 15.022059 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 : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.362317 s ] [ CPU TIME: 16.106412 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.370641 s ] [ CPU TIME: 16.677222 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020287 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.372352 s ] [ CPU TIME: 16.795734 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.462415 s ] [ CPU TIME: 22.991980 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.463040 s ] [ CPU TIME: 23.035799 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.463656 s ] [ CPU TIME: 23.078611 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.500648 s ] [ CPU TIME: 25.641956 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026783 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.503021 s ] [ CPU TIME: 25.809763 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026783 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.503723 s ] [ CPU TIME: 25.859501 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 : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 435.906685000000 s
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wall time : 7.47672104835510 s ( x 58.3018521328812 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.301823 GB ] [ VIRT MEM : 5.524860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.061947 s ] [ CPU TIME: 467.573731 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.305019 GB ] [ VIRT MEM : 5.652409 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.068457 s ] [ CPU TIME: 468.027862 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.305019 GB ] [ VIRT MEM : 5.652409 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.068860 s ] [ CPU TIME: 468.056988 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.314415 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.122876 s ] [ CPU TIME: 490.409805 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.314415 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.123148 s ] [ CPU TIME: 490.430502 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317093 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.205217 s ] [ CPU TIME: 496.323303 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317127 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.208655 s ] [ CPU TIME: 496.570480 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.210618 s ] [ CPU TIME: 496.711153 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.211231 s ] [ CPU TIME: 496.755664 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.211846 s ] [ CPU TIME: 496.799238 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.658691 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.212214 s ] [ CPU TIME: 496.825936 s ] <<<<< ..
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Energy of the guess = -141.045644088833
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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 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1
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2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2
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3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3
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4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4
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5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5
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6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6
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7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7
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8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8
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9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0
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10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1
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11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0
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12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1
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13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0
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14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1
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15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0
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16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1
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17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.321819 GB ] [ VIRT MEM : 5.658920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.579195 s ] [ CPU TIME: 845.580803 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 -11.2517616048
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2 -11.2512958113
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3 -11.2501811548
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4 -11.2497082742
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5 -1.1623566938
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6 -0.9150123946
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7 -0.8301973482
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8 -0.7046222151
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9 -0.6988404596
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10 -0.5556858373
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11 -0.5397681188
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12 -0.4751760979
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13 -0.4604956018
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14 -0.2753650587
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15 0.0379595604
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16 0.0428217525
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17 0.0443904314
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18 0.0578117685
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19 0.0635097145
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20 0.1196945509
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21 0.1238139243
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22 0.1299890880
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23 0.1348498304
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24 0.1440917156
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25 0.1462946436
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26 0.1522540367
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27 0.1602167900
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28 0.1672457066
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29 0.1695921361
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30 0.1731781326
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31 0.1785063173
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32 0.1919782678
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33 0.2499100084
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34 0.2661103865
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35 0.2750458107
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36 0.2966711854
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37 0.3223452772
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38 0.3339967469
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39 0.3598246014
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40 0.3681739219
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41 0.3895890328
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42 0.4135661404
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43 0.4229582487
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44 0.4309467099
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45 0.4324733916
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46 0.4530584153
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47 0.4629596241
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48 0.4750365764
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49 0.4898170746
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50 0.5210638705
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51 0.5296294719
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52 0.5326844374
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53 0.5780456236
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54 0.5782143483
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55 0.6087038681
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56 0.6177294694
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57 0.6339912427
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58 0.6378301536
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59 0.6391481597
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60 0.6454235130
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61 0.6953197097
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62 0.6978210455
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63 0.7038611930
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64 0.7090081493
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65 0.7299397531
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66 0.7661248535
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67 0.7746602547
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68 0.8374031701
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69 0.8376641676
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70 0.8473995626
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71 0.8489906011
|
||
|
|
72 0.8799523550
|
||
|
|
73 0.9105774387
|
||
|
|
74 0.9700767813
|
||
|
|
75 1.0028334749
|
||
|
|
76 1.0507804735
|
||
|
|
77 1.0665636456
|
||
|
|
78 1.0754822598
|
||
|
|
79 1.1179175443
|
||
|
|
80 1.1562710933
|
||
|
|
81 1.1635317789
|
||
|
|
82 1.1875327880
|
||
|
|
83 1.2874686711
|
||
|
|
84 1.2974161565
|
||
|
|
85 1.3616933648
|
||
|
|
86 1.3849797061
|
||
|
|
87 1.4436233101
|
||
|
|
88 1.4966299963
|
||
|
|
89 1.5099642542
|
||
|
|
90 1.5179360843
|
||
|
|
91 1.5888739473
|
||
|
|
92 1.6087075311
|
||
|
|
93 1.6270994626
|
||
|
|
94 1.6615059300
|
||
|
|
95 1.6776883168
|
||
|
|
96 1.7182314176
|
||
|
|
97 1.7436995780
|
||
|
|
98 1.7692980612
|
||
|
|
99 1.7935722358
|
||
|
|
100 1.8347736099
|
||
|
|
101 1.8470979535
|
||
|
|
102 1.8630038028
|
||
|
|
103 1.9225051076
|
||
|
|
104 1.9313617674
|
||
|
|
105 1.9657546851
|
||
|
|
106 2.0421430404
|
||
|
|
107 2.1193660718
|
||
|
|
108 2.1427206072
|
||
|
|
109 2.1871176759
|
||
|
|
110 2.2072209428
|
||
|
|
111 2.2539551419
|
||
|
|
112 2.2673526669
|
||
|
|
113 2.2776301813
|
||
|
|
114 2.3483219199
|
||
|
|
115 2.3837054181
|
||
|
|
116 2.4897014055
|
||
|
|
117 2.6388033136
|
||
|
|
118 2.7124380694
|
||
|
|
119 2.7290349249
|
||
|
|
120 2.7407340151
|
||
|
|
121 2.7596361739
|
||
|
|
122 2.7736921537
|
||
|
|
123 2.8975440757
|
||
|
|
124 3.0151793373
|
||
|
|
125 3.4607506927
|
||
|
|
126 3.5995705152
|
||
|
|
127 3.6574480376
|
||
|
|
128 4.4414139533
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.322144 GB ] [ VIRT MEM : 5.797642 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.585720 s ] [ CPU TIME: 846.033372 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6611009593801
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.322311 GB ] [ VIRT MEM : 5.797642 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.723036 s ] [ CPU TIME: 854.471729 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:26
|
||
|
|
|