368 lines
14 KiB
Plaintext
368 lines
14 KiB
Plaintext
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Date: 07/11/2020 16:36:27
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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 : pyridine
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Task server running : tcp://172.28.1.106:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057356 s ] [ CPU TIME: 0.038356 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075827 s ] [ CPU TIME: 0.039487 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085834 s ] [ CPU TIME: 0.040417 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097709 s ] [ CPU TIME: 0.041592 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098377 s ] [ CPU TIME: 0.042035 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118866 s ] [ CPU TIME: 0.119356 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169180 s ] [ CPU TIME: 2.646338 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173735 s ] [ CPU TIME: 2.899237 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177212 s ] [ CPU TIME: 3.115880 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181958 s ] [ CPU TIME: 3.424425 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192235 s ] [ CPU TIME: 4.116697 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196090 s ] [ CPU TIME: 4.375641 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199670 s ] [ CPU TIME: 4.618673 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202505 s ] [ CPU TIME: 4.810199 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 0.000000 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207573 s ] [ CPU TIME: 5.157847 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011539 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216065 s ] [ CPU TIME: 5.738441 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011784 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217785 s ] [ CPU TIME: 5.857504 s ] <<<<< ..
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* mo_num 109
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.303337 s ] [ CPU TIME: 11.782382 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304140 s ] [ CPU TIME: 11.839218 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304973 s ] [ CPU TIME: 11.897844 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329905 s ] [ CPU TIME: 13.638812 s ] <<<<< ..
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AO map initialized : 22247785
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.333004 s ] [ CPU TIME: 13.855024 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.333959 s ] [ CPU TIME: 13.921637 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 : 137.213602066040 MB
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Number of AO integrals : 11653582
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cpu time : 405.540702000000 s
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wall time : 6.49633693695068 s ( x 62.4260573205978 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.185471 GB ] [ VIRT MEM : 5.331108 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.879195 s ] [ CPU TIME: 422.935156 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.885070 s ] [ CPU TIME: 423.348220 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.885556 s ] [ CPU TIME: 423.383192 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.019239 s ] [ CPU TIME: 432.262683 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.019605 s ] [ CPU TIME: 432.289195 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219773518949
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196762 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.067841 s ] [ CPU TIME: 435.752971 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196777 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.070946 s ] [ CPU TIME: 435.975997 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.072642 s ] [ CPU TIME: 436.097516 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.073425 s ] [ CPU TIME: 436.153651 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.074192 s ] [ CPU TIME: 436.208305 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.074666 s ] [ CPU TIME: 436.242278 s ] <<<<< ..
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Energy of the guess = -233.908091775442
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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 -245.8574818576 -11.9493900822 0.3760568112 0.0000000000 1
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2 -246.4944588798 -0.6369770222 0.2091324173 0.0000000000 2
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3 -246.7062012909 -0.2117424111 0.0390091460 0.0000000000 3
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4 -246.7129606167 -0.0067593257 0.0302799656 0.0000000000 4
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5 -246.7150074087 -0.0020467920 0.0040237841 0.0000000000 5
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6 -246.7151355876 -0.0001281789 0.0023073174 0.0000000000 6
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7 -246.7151658762 -0.0000302886 0.0013897081 0.0000000000 7
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8 -246.7151815582 -0.0000156820 0.0006621635 0.0000000000 8
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9 -246.7151834883 -0.0000019301 0.0005813295 0.0000000000 9
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10 -246.7151837613 -0.0000002729 0.0004515901 0.0000000000 10
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11 -246.7151839518 -0.0000001906 0.0005724456 0.5000000000 0
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12 -246.7151841633 -0.0000002115 0.0003423365 0.2500000000 1
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13 -246.7151843567 -0.0000001934 0.0002628794 0.1250000000 0
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14 -246.7151845086 -0.0000001518 0.0001875317 0.0625000000 1
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15 -246.7151846058 -0.0000000973 0.0001269895 0.0312500000 0
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16 -246.7151846590 -0.0000000531 0.0000838934 0.0156250000 1
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17 -246.7151847070 -0.0000000480 0.0000098162 0.0078125000 2
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18 -246.7151847073 -0.0000000004 0.0000038837 0.0039062500 3
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19 -246.7151847074 -0.0000000001 0.0000007887 0.0019531250 4
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.200386 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.505145 s ] [ CPU TIME: 698.799543 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 -15.5657835949
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2 -11.2765238179
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3 -11.2765081786
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4 -11.2618852085
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5 -11.2442166924
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6 -11.2441674523
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7 -1.2570176858
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8 -1.0894217961
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9 -1.0331309314
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10 -0.8574275889
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11 -0.8544883602
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12 -0.7194124821
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13 -0.6577051152
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14 -0.6517671832
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15 -0.5957980625
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16 -0.5739404479
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17 -0.5384059037
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18 -0.5167292701
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19 -0.4143704944
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20 -0.3805938559
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21 -0.3453263285
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22 0.1172116686
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23 0.1316190003
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24 0.1831564921
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25 0.2146174936
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26 0.2292380646
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27 0.2535164528
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28 0.2609155512
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29 0.3417111531
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30 0.3830812773
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31 0.4356114711
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32 0.4671573880
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33 0.4730777167
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34 0.5524231498
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35 0.5764545238
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36 0.6374023997
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37 0.6667734640
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38 0.6875606037
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39 0.7181870492
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40 0.7244999715
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41 0.7270358764
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42 0.7307671174
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43 0.7336754903
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44 0.7899717920
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45 0.8062117276
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46 0.8136715408
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47 0.8485291649
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48 0.8507704580
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49 0.8782551681
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50 0.9450735700
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51 0.9694645050
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52 0.9923338909
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53 1.0575167760
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54 1.0851179444
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55 1.0874145531
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56 1.1395414728
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57 1.1619368786
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58 1.1673852882
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59 1.1937595980
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60 1.2161905613
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61 1.2247231411
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62 1.2456731755
|
||
|
|
63 1.2750713295
|
||
|
|
64 1.3145731732
|
||
|
|
65 1.3470909422
|
||
|
|
66 1.3720722000
|
||
|
|
67 1.4383200099
|
||
|
|
68 1.4997172254
|
||
|
|
69 1.5093346140
|
||
|
|
70 1.5618802212
|
||
|
|
71 1.7436798372
|
||
|
|
72 1.7471093452
|
||
|
|
73 1.7482185565
|
||
|
|
74 1.7693992023
|
||
|
|
75 1.8441205875
|
||
|
|
76 1.8455021256
|
||
|
|
77 1.8894749883
|
||
|
|
78 1.8999878165
|
||
|
|
79 1.9116263465
|
||
|
|
80 1.9227591919
|
||
|
|
81 1.9699688522
|
||
|
|
82 1.9940620263
|
||
|
|
83 2.0217630694
|
||
|
|
84 2.0261693916
|
||
|
|
85 2.0666324297
|
||
|
|
86 2.1316398819
|
||
|
|
87 2.1632623008
|
||
|
|
88 2.1763591810
|
||
|
|
89 2.2226060436
|
||
|
|
90 2.2362683131
|
||
|
|
91 2.2742058559
|
||
|
|
92 2.2756486722
|
||
|
|
93 2.2946976256
|
||
|
|
94 2.3621539812
|
||
|
|
95 2.4289603689
|
||
|
|
96 2.5418393150
|
||
|
|
97 2.6493480566
|
||
|
|
98 2.7336092539
|
||
|
|
99 2.7740917288
|
||
|
|
100 2.7907588375
|
||
|
|
101 2.8051936289
|
||
|
|
102 2.8221597204
|
||
|
|
103 2.9112055197
|
||
|
|
104 3.0515419774
|
||
|
|
105 3.0941454079
|
||
|
|
106 3.2199459899
|
||
|
|
107 3.2723192754
|
||
|
|
108 3.3028320836
|
||
|
|
109 3.9126253208
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.200634 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.512743 s ] [ CPU TIME: 699.333682 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -246.7151847074139
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.200737 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.629106 s ] [ CPU TIME: 706.742596 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:16
|
||
|
|
|