316 lines
12 KiB
Plaintext
316 lines
12 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_D4h
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Task server running : tcp://172.28.0.238:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000939 s ] [ CPU TIME: 0.064915 s ] <<<<< ..
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* mo_num 80
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Read mo_coef
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039916 s ] [ CPU TIME: 1.235646 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044242 s ] [ CPU TIME: 1.505239 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047421 s ] [ CPU TIME: 1.695659 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050545 s ] [ CPU TIME: 1.887355 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053163 s ] [ CPU TIME: 2.052495 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056672 s ] [ CPU TIME: 2.282735 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072106 s ] [ CPU TIME: 3.314800 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074518 s ] [ CPU TIME: 3.476677 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076822 s ] [ CPU TIME: 3.630397 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078879 s ] [ CPU TIME: 3.768865 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 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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* mo_label Natural
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158474 s ] [ CPU TIME: 9.179314 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169606 s ] [ CPU TIME: 9.935112 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.170248 s ] [ CPU TIME: 9.979255 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172525 s ] [ CPU TIME: 10.135651 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176240 s ] [ CPU TIME: 10.385679 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176512 s ] [ CPU TIME: 10.405180 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.187953 s ] [ CPU TIME: 11.192637 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188691 s ] [ CPU TIME: 11.244368 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190547 s ] [ CPU TIME: 11.372245 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 : 0.023125 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191603 s ] [ CPU TIME: 11.445548 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192311 s ] [ CPU TIME: 11.494932 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 : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 86.0342200000000 s
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wall time : 1.54498600959778 s ( x 55.6860835409106 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091820 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.767702 s ] [ CPU TIME: 99.668395 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.770949 s ] [ CPU TIME: 99.892898 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.771561 s ] [ CPU TIME: 99.937118 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.772170 s ] [ CPU TIME: 99.980431 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097435 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.775964 s ] [ CPU TIME: 100.237037 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.777692 s ] [ CPU TIME: 100.360144 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.778352 s ] [ CPU TIME: 100.408066 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.778963 s ] [ CPU TIME: 100.451728 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.382767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.779317 s ] [ CPU TIME: 100.477543 s ] <<<<< ..
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Energy of the guess = -153.647873093872
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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 -153.6499490677 -0.0020759739 0.0083301022 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098888 GB ] [ VIRT MEM : 5.382767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.798414 s ] [ CPU TIME: 101.838545 s ] <<<<< ..
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2 -153.6501250892 -0.0001760214 0.0046995755 0.0000000000 2
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3 -153.6501570142 -0.0000319250 0.0008331270 0.0000000000 3
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4 -153.6501584677 -0.0000014535 0.0002488797 0.0000000000 4
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5 -153.6501585878 -0.0000001201 0.0000357243 0.0000000000 5
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6 -153.6501585903 -0.0000000025 0.0000038059 0.0000000000 6
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7 -153.6501585903 -0.0000000000 0.0000002933 0.0000000000 7
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.107208 GB ] [ VIRT MEM : 5.382950 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.391746 s ] [ CPU TIME: 203.839172 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 -11.2566123802
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2 -11.2557682892
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3 -11.2557680634
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4 -11.2547329821
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5 -1.2191040323
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6 -0.9221923797
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7 -0.9221923580
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8 -0.7311366525
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9 -0.7187798235
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10 -0.6435757358
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11 -0.5680437295
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12 -0.5313276934
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13 -0.5313276765
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14 -0.0903937022
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15 -0.0903935745
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16 0.0856147554
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17 0.0856147579
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18 0.0894359681
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19 0.1033702050
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20 0.1416719721
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21 0.1419054967
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22 0.1712316439
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23 0.1712316449
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24 0.1789742408
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25 0.1830108036
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26 0.1830108063
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27 0.1891362992
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28 0.2202343516
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29 0.2616526208
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30 0.2616526229
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31 0.2951326436
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32 0.3561360665
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33 0.4131412439
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34 0.4131412525
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35 0.4207599023
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36 0.4422943413
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37 0.4655564577
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38 0.4655564627
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39 0.5400830522
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40 0.7953523433
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41 0.8508015236
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42 0.8912224724
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43 0.9740308501
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44 0.9740308678
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45 0.9748970428
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46 0.9977163017
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47 0.9977163713
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48 1.0541127882
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49 1.0633525658
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50 1.1003609127
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51 1.1506973492
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52 1.1506973853
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53 1.1704434488
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54 1.2498303550
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55 1.2763852261
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56 1.2763852430
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57 1.5069496245
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58 1.5096630260
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59 1.5096630373
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60 1.6213317706
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61 1.6556561504
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62 1.8666950504
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63 1.8666950573
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64 1.9123797681
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65 1.9185927067
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66 2.1725998241
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67 2.3272918058
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68 2.3272918260
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69 2.3445890047
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70 2.5388430277
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71 2.5388430355
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72 2.6785650791
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73 2.7675377796
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74 2.7675378052
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75 2.7815721482
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76 3.0126364624
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77 3.0126364626
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78 3.0303935049
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79 3.2981664343
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80 3.4262387604
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======== ================
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.. >>>>> [ RES MEM : 0.107578 GB ] [ VIRT MEM : 5.557274 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.395492 s ] [ CPU TIME: 204.090282 s ] <<<<< ..
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* SCF energy -153.6501585903380
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.. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.557274 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.480034 s ] [ CPU TIME: 209.616407 s ] <<<<< ..
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Wall time: 0:00:07
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