321 lines
12 KiB
Plaintext
321 lines
12 KiB
Plaintext
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Date: 16/10/2020 10:01:28
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : furan
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Task server running : tcp://172.28.1.54:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001534 s ] [ CPU TIME: 0.056510 s ] <<<<< ..
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* mo_num 90
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Read mo_coef
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092184 s ] [ CPU TIME: 4.275171 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.145367 s ] [ CPU TIME: 7.931084 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163415 s ] [ CPU TIME: 9.149701 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020077 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167661 s ] [ CPU TIME: 9.419628 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171211 s ] [ CPU TIME: 9.651776 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.182651 s ] [ CPU TIME: 10.423488 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185575 s ] [ CPU TIME: 10.622515 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020306 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188704 s ] [ CPU TIME: 10.835540 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191946 s ] [ CPU TIME: 11.056537 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020325 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.194828 s ] [ CPU TIME: 11.251810 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 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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* mo_label Canonical
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.258429 s ] [ CPU TIME: 15.586257 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.260634 s ] [ CPU TIME: 15.738712 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.261427 s ] [ CPU TIME: 15.793801 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.265049 s ] [ CPU TIME: 16.046429 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.271488 s ] [ CPU TIME: 16.487020 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.271859 s ] [ CPU TIME: 16.512714 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297787890
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.273997 s ] [ CPU TIME: 16.660756 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023144 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.275021 s ] [ CPU TIME: 16.732010 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023655 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.277973 s ] [ CPU TIME: 16.935796 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.279554 s ] [ CPU TIME: 17.039435 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.280441 s ] [ CPU TIME: 17.101127 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 : 64.4195499420166 MB
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Number of AO integrals : 5464954
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cpu time : 201.988757000000 s
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wall time : 3.25928020477295 s ( x 61.9734249004440 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.123600 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.576461 s ] [ CPU TIME: 221.652989 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.580583 s ] [ CPU TIME: 221.935042 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.581392 s ] [ CPU TIME: 221.992055 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.582189 s ] [ CPU TIME: 222.048273 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.585824 s ] [ CPU TIME: 222.296297 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.587251 s ] [ CPU TIME: 222.397394 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.588037 s ] [ CPU TIME: 222.452733 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.588832 s ] [ CPU TIME: 222.508258 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.589224 s ] [ CPU TIME: 222.536777 s ] <<<<< ..
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Energy of the guess = -228.643312572821
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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 -228.6433125728 -0.0000000000 0.0000004969 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125717 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.635288 s ] [ CPU TIME: 225.788550 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.131302 GB ] [ VIRT MEM : 5.421738 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.774981 s ] [ CPU TIME: 235.175136 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 -20.6219766900
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2 -11.2892088198
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3 -11.2891634753
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4 -11.2328158333
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5 -11.2318729033
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6 -1.4574476549
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7 -1.0834872287
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8 -1.0036038000
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9 -0.8050606413
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10 -0.7793049284
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11 -0.7372159270
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12 -0.6283417762
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13 -0.6064452589
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14 -0.5741889394
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15 -0.5622005496
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16 -0.5366322014
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17 -0.3944128391
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18 -0.3173264358
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19 0.1616455040
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20 0.2028008073
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21 0.2259952967
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22 0.2331452395
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23 0.2346526372
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24 0.2409072790
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25 0.3379830354
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26 0.3670668626
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27 0.4400792550
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28 0.5035354170
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29 0.5796551207
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30 0.6027649633
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31 0.6720868020
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32 0.6949257734
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33 0.7033703558
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34 0.7176012650
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35 0.7543801621
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36 0.7622870013
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37 0.7651070328
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38 0.7917407794
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39 0.8438632747
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40 0.8844205305
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41 0.9187910272
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42 0.9547555479
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43 0.9634112987
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44 1.0592164984
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45 1.0743328484
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46 1.1352329320
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47 1.1904894398
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48 1.1908922793
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49 1.2129419190
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50 1.2581407957
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51 1.2921641300
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52 1.2994001096
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53 1.3116427975
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54 1.3649569759
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55 1.5283489772
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56 1.5439841830
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57 1.5691624260
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58 1.5969806479
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59 1.7377155018
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60 1.7438095745
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61 1.7443896036
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62 1.7729617638
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63 1.8384391499
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64 1.8727560624
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65 1.9574194052
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66 1.9863618197
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67 2.0036625029
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68 2.0489211677
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69 2.0703324612
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70 2.1357719500
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71 2.1641427239
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72 2.1880644122
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73 2.1914898390
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74 2.2271655198
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75 2.2977715990
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76 2.3793504229
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77 2.5107047580
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78 2.5407172767
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79 2.6586433835
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80 2.6718877209
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81 2.8267952121
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82 2.9419209534
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83 2.9853767153
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84 3.0013526926
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85 3.2421724944
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86 3.2857682070
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87 3.4838249413
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88 3.6959298975
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89 3.7700022212
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90 3.8341979052
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======== ================
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.. >>>>> [ RES MEM : 0.134037 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.781454 s ] [ CPU TIME: 235.615324 s ] <<<<< ..
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* SCF energy -228.6433125728241
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.. >>>>> [ RES MEM : 0.134621 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.930050 s ] [ CPU TIME: 245.600251 s ] <<<<< ..
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Wall time: 0:00:06
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