326 lines
13 KiB
Plaintext
326 lines
13 KiB
Plaintext
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Date: 10/02/2021 21:30:22
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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://172.28.0.80:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001113 s ] [ CPU TIME: 0.060897 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 : 0.019417 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064534 s ] [ CPU TIME: 1.084804 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084809 s ] [ CPU TIME: 2.157230 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093707 s ] [ CPU TIME: 2.622088 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097940 s ] [ CPU TIME: 2.837238 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100807 s ] [ CPU TIME: 2.981789 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020096 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105100 s ] [ CPU TIME: 3.206938 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020096 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113563 s ] [ CPU TIME: 3.654965 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020126 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.116155 s ] [ CPU TIME: 3.792840 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118808 s ] [ CPU TIME: 3.933948 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121764 s ] [ CPU TIME: 4.090351 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 : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173083 s ] [ CPU TIME: 6.991468 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191108 s ] [ CPU TIME: 8.071568 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191888 s ] [ CPU TIME: 8.119191 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195295 s ] [ CPU TIME: 8.328086 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199525 s ] [ CPU TIME: 8.588228 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199816 s ] [ CPU TIME: 8.606796 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 : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.213535 s ] [ CPU TIME: 9.482334 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214306 s ] [ CPU TIME: 9.531399 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022984 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.239032 s ] [ CPU TIME: 11.109298 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 : 0.023232 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.240284 s ] [ CPU TIME: 11.188516 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023232 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.241097 s ] [ CPU TIME: 11.240442 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 : 86.5301740000000 s
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wall time : 1.54084300994873 s ( x 56.1576834507489 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091400 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.822498 s ] [ CPU TIME: 100.596317 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.825719 s ] [ CPU TIME: 100.816518 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.826352 s ] [ CPU TIME: 100.861885 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.826992 s ] [ CPU TIME: 100.906799 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097256 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.830317 s ] [ CPU TIME: 101.130072 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.831875 s ] [ CPU TIME: 101.239776 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.832696 s ] [ CPU TIME: 101.297470 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.833374 s ] [ CPU TIME: 101.345740 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.833733 s ] [ CPU TIME: 101.370908 s ] <<<<< ..
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Energy of the guess = -153.593863320636
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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 -153.5988995194 -0.0050361987 0.0121340541 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098450 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.858149 s ] [ CPU TIME: 103.090260 s ] <<<<< ..
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2 -153.5993184177 -0.0004188983 0.0065403111 0.0000000000 2
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3 -153.5993822910 -0.0000638734 0.0014018241 0.0000000000 3
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4 -153.5993882877 -0.0000059967 0.0006041527 0.0000000000 4
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5 -153.5993890258 -0.0000007381 0.0008556124 0.5000000000 0
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6 -153.5993892261 -0.0000002003 0.0003195187 0.2500000000 1
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7 -153.5993893682 -0.0000001422 0.0002280996 0.1250000000 0
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8 -153.5993894555 -0.0000000872 0.0001434600 0.0625000000 1
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9 -153.5993894946 -0.0000000391 0.0000782035 0.0312500000 0
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10 -153.5993895075 -0.0000000130 0.0000383543 0.0156250000 1
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11 -153.5993895111 -0.0000000035 0.0000176406 0.0078125000 0
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12 -153.5993895120 -0.0000000009 0.0000078714 0.0039062500 1
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13 -153.5993895123 -0.0000000003 0.0000054102 0.0019531250 0
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14 -153.5993895125 -0.0000000002 0.0000050372 0.0009765625 1
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15 -153.5993895126 -0.0000000001 0.0000046968 0.0004882812 0
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16 -153.5993895127 -0.0000000001 0.0000043832 0.0002441406 1
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17 -153.5993895128 -0.0000000001 0.0000040927 0.0001220703 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.106701 GB ] [ VIRT MEM : 5.379070 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.153737 s ] [ CPU TIME: 320.280496 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 -11.2582130055
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2 -11.2574246484
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3 -11.2571931629
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4 -11.2564069101
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5 -1.1810993839
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6 -0.8822358111
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7 -0.8765086056
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8 -0.7110170232
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9 -0.7097069957
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10 -0.5532126993
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11 -0.5256075505
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12 -0.5186928338
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13 -0.4774933849
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14 -0.2324522988
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15 0.0308223177
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16 0.0808021308
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17 0.0855869585
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18 0.0859007723
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19 0.1015334073
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20 0.1321082635
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21 0.1395712634
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22 0.1621307470
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23 0.1688031766
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24 0.1697767986
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25 0.1699055268
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26 0.1750246938
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27 0.1806473502
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28 0.2192980987
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29 0.2496253728
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30 0.2519490065
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31 0.2897502575
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32 0.3032290941
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33 0.3457430579
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34 0.3823558544
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35 0.3908670895
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36 0.4019257649
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37 0.4489032139
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38 0.4577708348
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39 0.5239539062
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40 0.7807133462
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41 0.8095481202
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42 0.8798443848
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43 0.9198551714
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44 0.9369595099
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45 0.9396366882
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46 0.9506154538
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47 0.9540462748
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48 0.9938006700
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49 1.0279730063
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50 1.0860991081
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51 1.1282350415
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52 1.1331850447
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53 1.1544277000
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54 1.2354162216
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55 1.2492301010
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56 1.2615739874
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57 1.4862947479
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58 1.4884987714
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59 1.4897282066
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60 1.5624843713
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61 1.5828334240
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62 1.8064649073
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63 1.8094999967
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64 1.8900276249
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65 1.9029418316
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66 2.1567140326
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67 2.2903174418
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68 2.2934629264
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69 2.2966235997
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70 2.4888396210
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71 2.4947237854
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72 2.6322453426
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73 2.7388078543
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74 2.7476784038
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75 2.7483539738
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76 2.9866338919
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77 2.9898932885
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78 2.9938804605
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79 3.2835795616
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80 3.4109894255
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======== ================
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.. >>>>> [ RES MEM : 0.107014 GB ] [ VIRT MEM : 5.553394 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.157810 s ] [ CPU TIME: 320.549485 s ] <<<<< ..
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* SCF energy -153.5993895128212
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.. >>>>> [ RES MEM : 0.107159 GB ] [ VIRT MEM : 5.553394 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.252753 s ] [ CPU TIME: 326.751714 s ] <<<<< ..
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Wall time: 0:00:09
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