----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.2.1 release Git: Rev {HEAD} 406f4de R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Wednesday, 13 March 2019 12:36PM Process ID: 29910 Host: g1 PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- # mguan and i, R is distance variable for Rvals memory 1000 mb molecule dimer { 1 1 C1 0.000000 0.513942 0.000000 N2 0.628754 1.703580 0.000000 H3 0.109407 2.571793 0.000000 H4 1.638743 1.762759 0.000000 N5 -1.342220 0.473050 0.000000 H6 -1.890262 1.323784 0.000000 H7 -1.839824 -0.407373 0.000000 N8 0.700723 -0.623756 0.000000 H9 1.712010 -0.555355 0.000000 C10 0.085273 -1.957243 0.000000 H11 0.892679 -2.697454 0.000000 H12 -0.522596 -2.104233 0.905528 H13 -0.522596 -2.104233 -0.905528 -- -1 1 i N2 R C1 90.0 H3 90.0 } # set the scan variable of R above, ex: distance, manually/automatically assign # ---------------------------------------------------------------- def frange(start, stop, step): ## do not change the section of def frange i = start while i < stop: yield i i += step # ---------------------------------------------------------------- # Rvals=[2.5, 3.0, 4.0] ## manually assign the variable, ex: distance at 2.5, 3.0 and 4.0 anstrom Rvals=[] for j in frange(2.0, 6.0, 0.1): ## automatically assign the variable; the endpoint will not be performed Rvals.append(round(j,2)) ## decimal is 2 # basis set # ---------------------------------------------------------------- ##set basis basis { assign H def2-tzvppd assign Li def2-tzvppd assign Be def2-tzvppd assign C def2-tzvppd assign N def2-tzvppd assign O def2-tzvppd assign F def2-tzvppd assign Na def2-tzvppd assign Mg def2-tzvppd assign P def2-tzvppd assign S def2-tzvppd assign Cl def2-tzvppd assign K def2-tzvppd assign Ca def2-tzvppd assign Br def2-tzvppd assign I def2-tzvppd } set guess sad set scf_type df set maxiter 500 set basis_guess def2-svp set soscf true set soscf_max_iter 15 set soscf_conv 1.e-4 set freeze_core false ## false for ions ####cp("df-mp2") ## moved to below # get the energy at each variable # ---------------------------------------------------------------------------- # Initialize a blank dictionary of counterpoise corrected energies # (Need this for the syntax below to work) ecp = {} for R in Rvals: dimer.R = R ecp[R] = energy("mp2", bsse_type = "cp") ## for new version #ecp[R] = cp("df-mp2") ## for beta version e= ecp[R] * psi_hartree2kcalmol psi4.print_out("R, E_int [kcal/mol]: %3.1f %10.6f\n" % (R, e)) # print out all the energies # ---------------------------------------------------------------------------- psi4.print_out("\n") psi4.print_out("CP-corrected interaction energies\n\n") psi4.print_out(" R [Ang] E_int [kcal/mol] \n") psi4.print_out("-----------------------------------------------------\n") for R in Rvals: e = ecp[R] * psi_hartree2kcalmol psi4.print_out(" %3.1f %10.6f\n" % (R, e)) -------------------------------------------------------------------------- Memory set to 953.674 MiB by Python driver. Molecule: geometry: Molecule is not complete, please use 'update_geometry' once all variables are set. Molecule: Setting a variable updates the molecular geometry, for cartesian molecules this can lead to surprising behaviour. Freezing COM and orientation to prevent this. Molecule: Setting geometry variable R to 2.000000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:36:55 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13752 B = 0.01641 C = 0.01586 [cm^-1] Rotational constants: A = 4122.70556 B = 492.10020 C = 475.53348 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.3541539207E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97063063935335 -3.09706e+01 2.35450e-01 @DF-RHF iter 1: -179.16493370555440 -1.48194e+02 2.13774e-01 @DF-RHF iter 2: -289.75505178502414 -1.10590e+02 1.21436e-01 DIIS @DF-RHF iter 3: -295.19535643812600 -5.44030e+00 2.56748e-02 DIIS @DF-RHF iter 4: -296.67474337792441 -1.47939e+00 6.24794e-03 DIIS @DF-RHF iter 5: -296.72621637466580 -5.14730e-02 1.10940e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72918721450878 -2.97084e-03 1.96427e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72919089065817 -3.67615e-06 4.36841e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72919089067875 -2.05773e-11 4.05648e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.443706 2A -5.292383 3A -5.291934 4A -5.291870 5A -1.985907 6A -1.985785 7A -1.985725 8A -1.985314 9A -1.985305 10A -0.589205 11A -0.109861 12A -0.109676 13A -0.109572 Virtual: 14A 0.220086 15A 0.288181 16A 0.325253 17A 0.353124 18A 0.364802 19A 0.385971 20A 0.430842 21A 0.453622 22A 0.477408 23A 0.525714 24A 0.586015 25A 0.602854 26A 0.628387 27A 0.651079 28A 0.658744 29A 0.700749 30A 0.738632 31A 0.745687 32A 0.754435 33A 0.805086 34A 0.809114 35A 0.832413 36A 0.865680 37A 0.886360 38A 0.916754 39A 0.926755 40A 0.968769 41A 1.000770 42A 1.039282 43A 1.069103 44A 1.086265 45A 1.115682 46A 1.183144 47A 1.257748 48A 1.284245 49A 1.297206 50A 1.357422 51A 1.421430 52A 1.443543 53A 1.645250 54A 1.723282 55A 1.803233 56A 1.877751 57A 1.905166 58A 1.937831 59A 1.984642 60A 2.069707 61A 2.082523 62A 2.195463 63A 2.199084 64A 2.228757 65A 2.273068 66A 2.300135 67A 2.304599 68A 2.327836 69A 2.347973 70A 2.374528 71A 2.417140 72A 2.447891 73A 2.476975 74A 2.492515 75A 2.519086 76A 2.554326 77A 2.571296 78A 2.580977 79A 2.668025 80A 2.754416 81A 2.787943 82A 2.840070 83A 2.883748 84A 2.987556 85A 3.015921 86A 3.082397 87A 3.126705 88A 3.155637 89A 3.221690 90A 3.236160 91A 3.272487 92A 3.312472 93A 3.373116 94A 3.409916 95A 3.507065 96A 3.526503 97A 3.573053 98A 3.585530 99A 3.683858 100A 3.735828 101A 4.042502 102A 4.090261 103A 4.116782 104A 4.168607 105A 4.207207 106A 4.262806 107A 4.375455 108A 4.442052 109A 4.472983 110A 4.488759 111A 4.534232 112A 4.552473 113A 4.560046 114A 4.657614 115A 4.790538 116A 4.955006 117A 5.091551 118A 5.156364 119A 5.223102 120A 5.294464 121A 5.327291 122A 5.577799 123A 5.986970 124A 6.343176 125A 6.385801 126A 6.487660 127A 6.518627 128A 19.549512 129A 19.616259 130A 19.670972 131A 19.808243 132A 20.178840 133A 26.849256 134A 27.000818 135A 27.203309 136A 56.915851 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72919089067875 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1258975342735766 Two-Electron Energy = 228.3967066435948254 Total Energy = -296.7291908906787512 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13752 B = 0.01641 C = 0.01586 [cm^-1] Rotational constants: A = 4122.70556 B = 492.10020 C = 475.53348 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Unable to find file 180, defaulting to SAD guess. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1359168400E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73363786639294 -2.96734e+02 7.39194e-04 @DF-RHF iter 1: -296.74257858453018 -8.94072e-03 1.05769e-04 @DF-RHF iter 2: -296.74346230165958 -8.83717e-04 3.52684e-05 DIIS @DF-RHF iter 3: -296.74358777004625 -1.25468e-04 1.17677e-05 DIIS @DF-RHF iter 4: -296.74359376838299 -5.99834e-06 3.47399e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74359459617369 -8.27791e-07 3.12222e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74359459617358 1.13687e-13 2.99322e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464691 2A -5.312873 3A -5.312871 4A -5.312869 5A -2.006766 6A -2.006765 7A -2.006765 8A -2.006762 9A -2.006761 10A -0.607704 11A -0.126078 12A -0.126075 13A -0.126054 Virtual: 14A 0.146452 15A 0.160113 16A 0.172909 17A 0.174007 18A 0.196263 19A 0.213234 20A 0.226272 21A 0.241317 22A 0.252538 23A 0.273857 24A 0.286736 25A 0.293049 26A 0.307266 27A 0.313177 28A 0.318766 29A 0.339216 30A 0.352769 31A 0.357978 32A 0.360386 33A 0.368495 34A 0.376332 35A 0.385399 36A 0.398402 37A 0.407337 38A 0.408353 39A 0.414071 40A 0.417623 41A 0.425679 42A 0.435825 43A 0.450557 44A 0.453045 45A 0.467146 46A 0.475209 47A 0.483245 48A 0.492767 49A 0.500438 50A 0.504645 51A 0.511834 52A 0.523536 53A 0.532376 54A 0.536600 55A 0.545610 56A 0.556334 57A 0.559513 58A 0.566430 59A 0.571714 60A 0.582468 61A 0.592728 62A 0.601433 63A 0.609246 64A 0.618403 65A 0.619130 66A 0.635663 67A 0.639374 68A 0.641598 69A 0.668011 70A 0.675394 71A 0.681829 72A 0.692225 73A 0.699365 74A 0.708924 75A 0.717531 76A 0.728444 77A 0.736662 78A 0.751329 79A 0.762280 80A 0.765699 81A 0.788867 82A 0.804440 83A 0.806783 84A 0.824610 85A 0.829223 86A 0.853707 87A 0.856059 88A 0.869433 89A 0.877520 90A 0.887731 91A 0.895753 92A 0.906954 93A 0.921346 94A 0.930906 95A 0.936916 96A 0.938418 97A 0.966234 98A 0.980697 99A 0.989388 100A 1.005928 101A 1.013063 102A 1.021857 103A 1.041163 104A 1.057172 105A 1.079691 106A 1.085513 107A 1.101691 108A 1.126213 109A 1.137540 110A 1.144340 111A 1.173963 112A 1.197276 113A 1.208342 114A 1.241536 115A 1.267236 116A 1.320309 117A 1.344382 118A 1.362121 119A 1.372166 120A 1.406254 121A 1.412670 122A 1.428908 123A 1.441272 124A 1.456559 125A 1.473573 126A 1.481804 127A 1.491924 128A 1.502428 129A 1.520388 130A 1.526786 131A 1.538323 132A 1.547732 133A 1.561451 134A 1.573368 135A 1.590671 136A 1.599645 137A 1.624957 138A 1.642898 139A 1.652465 140A 1.666107 141A 1.668092 142A 1.680165 143A 1.690118 144A 1.709332 145A 1.725592 146A 1.738815 147A 1.754714 148A 1.756588 149A 1.763756 150A 1.774601 151A 1.798001 152A 1.805287 153A 1.820119 154A 1.827153 155A 1.847348 156A 1.868599 157A 1.873527 158A 1.889023 159A 1.904275 160A 1.908501 161A 1.936467 162A 1.950892 163A 1.973739 164A 1.989916 165A 1.995934 166A 2.019696 167A 2.031501 168A 2.050171 169A 2.080976 170A 2.108079 171A 2.109731 172A 2.128995 173A 2.134842 174A 2.147638 175A 2.148538 176A 2.161532 177A 2.197841 178A 2.212572 179A 2.249270 180A 2.292497 181A 2.304481 182A 2.315450 183A 2.371167 184A 2.401459 185A 2.418986 186A 2.430688 187A 2.491647 188A 2.550601 189A 2.567534 190A 2.595909 191A 2.624114 192A 2.653301 193A 2.670049 194A 2.716760 195A 2.762587 196A 2.801763 197A 2.846453 198A 2.890109 199A 2.932310 200A 2.992347 201A 3.028466 202A 3.136011 203A 3.217064 204A 3.289876 205A 3.292681 206A 3.406055 207A 3.473104 208A 3.642648 209A 3.683699 210A 3.755621 211A 3.797813 212A 3.801356 213A 3.827858 214A 3.842538 215A 3.873409 216A 3.880991 217A 3.903038 218A 3.928639 219A 3.948397 220A 3.971153 221A 4.012777 222A 4.033094 223A 4.048083 224A 4.077587 225A 4.085461 226A 4.103207 227A 4.138094 228A 4.143996 229A 4.158193 230A 4.195954 231A 4.208764 232A 4.236699 233A 4.259883 234A 4.302326 235A 4.345091 236A 4.365172 237A 4.368357 238A 4.389201 239A 4.421785 240A 4.443578 241A 4.508378 242A 4.526745 243A 4.549146 244A 4.553357 245A 4.560645 246A 4.582739 247A 4.596918 248A 4.670716 249A 4.693707 250A 4.720373 251A 4.748769 252A 4.769338 253A 4.784726 254A 4.811952 255A 4.826297 256A 4.842252 257A 4.845897 258A 4.869831 259A 4.880109 260A 4.889840 261A 4.896123 262A 4.932709 263A 4.947557 264A 4.958770 265A 4.974212 266A 4.976261 267A 4.989336 268A 5.001857 269A 5.013246 270A 5.027764 271A 5.047534 272A 5.053834 273A 5.071755 274A 5.091198 275A 5.096853 276A 5.109237 277A 5.136330 278A 5.161984 279A 5.188199 280A 5.193790 281A 5.206274 282A 5.220801 283A 5.236336 284A 5.267798 285A 5.277800 286A 5.310218 287A 5.327225 288A 5.355741 289A 5.392344 290A 5.417803 291A 5.429110 292A 5.482066 293A 5.509139 294A 5.536356 295A 5.579992 296A 5.586139 297A 5.632631 298A 5.655051 299A 5.704238 300A 5.720190 301A 5.755071 302A 5.816949 303A 5.890518 304A 5.956828 305A 5.985433 306A 6.026089 307A 6.056764 308A 6.074136 309A 6.178233 310A 6.212455 311A 6.298145 312A 6.330166 313A 6.354901 314A 6.448491 315A 6.474465 316A 6.539499 317A 6.595281 318A 6.613933 319A 6.619709 320A 6.692631 321A 6.733482 322A 6.737569 323A 6.790787 324A 6.880839 325A 6.904293 326A 6.951496 327A 6.982870 328A 7.038682 329A 7.123992 330A 7.178399 331A 7.203786 332A 7.254078 333A 7.407889 334A 7.450254 335A 7.478444 336A 7.518510 337A 7.544702 338A 7.583199 339A 7.592129 340A 7.631297 341A 7.733615 342A 7.743534 343A 7.807315 344A 7.883395 345A 7.910331 346A 7.982097 347A 8.007489 348A 8.064032 349A 8.156574 350A 8.201389 351A 8.286083 352A 8.376566 353A 8.461190 354A 8.511503 355A 8.832285 356A 8.873227 357A 8.955283 358A 8.980330 359A 9.075470 360A 9.562188 361A 9.605065 362A 9.665168 363A 9.711388 364A 9.959546 365A 10.080675 366A 11.564323 367A 11.830715 368A 15.076269 369A 15.173890 370A 15.482983 371A 35.683621 372A 35.750914 373A 36.103951 374A 44.218604 375A 67.543760 376A 67.663960 377A 94.848352 378A 94.987677 379A 95.375315 380A 119.071877 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74359459617358 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6411242940514512 Two-Electron Energy = 227.8975296978778147 Total Energy = -296.7435945961736365 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 94.4863 Electronic Dipole Moment: [e a0] X: -30.8925 Y: -83.7022 Z: -98.2640 Dipole Moment: [e a0] X: -1.1882 Y: -3.2197 Z: -3.7777 Total: 5.1039 Dipole Moment: [D] X: -3.0201 Y: -8.1838 Z: -9.6019 Total: 12.9727 *** tstop() called on g1 at Wed Mar 13 12:37:28 2019 Module time: user time = 95.60 seconds = 1.59 minutes system time = 0.63 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 95.60 seconds = 1.59 minutes system time = 0.63 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes *** tstart() called on g1 *** at Wed Mar 13 12:37:28 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435945961735797 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2149695466540590 [Eh] Opposite-Spin Energy = -0.3911285552816914 [Eh] Correlation Energy = -0.6060981019357504 [Eh] Total Energy = -297.3496926981093225 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0716565155513530 [Eh] SCS Opposite-Spin Energy = -0.4693542663380297 [Eh] SCS Correlation Energy = -0.5410107818893827 [Eh] SCS Total Energy = -297.2846053780629632 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:37:34 2019 Module time: user time = 9.74 seconds = 0.16 minutes system time = 0.30 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 105.34 seconds = 1.76 minutes system time = 0.93 seconds = 0.02 minutes total time = 39 seconds = 0.65 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34969269810932) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:37:34 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13752 B = 0.01641 C = 0.01586 [cm^-1] Rotational constants: A = 4122.70556 B = 492.10020 C = 475.53348 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.3541539207E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.06666045846157 -2.41067e+02 6.83460e-02 @DF-RHF iter 1: -243.22816799721653 -2.16151e+00 8.13957e-03 @DF-RHF iter 2: -243.35973147614857 -1.31563e-01 3.35492e-03 DIIS @DF-RHF iter 3: -243.38389899992416 -2.41675e-02 7.95490e-04 DIIS @DF-RHF iter 4: -243.38617829767881 -2.27930e-03 1.99739e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38635490399236 -1.76606e-04 6.39880e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38635490583673 -1.84437e-09 3.45598e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794567 2A -15.792876 3A -15.790465 4A -11.601104 5A -11.447879 6A -1.525553 7A -1.390048 8A -1.375697 9A -1.136364 10A -1.038140 11A -0.980135 12A -0.940366 13A -0.865387 14A -0.861465 15A -0.828121 16A -0.801583 17A -0.746819 18A -0.728253 19A -0.623425 20A -0.594378 Virtual: 21A -0.018561 22A 0.002237 23A 0.020742 24A 0.025767 25A 0.049357 26A 0.065336 27A 0.081637 28A 0.108888 29A 0.115518 30A 0.119602 31A 0.142219 32A 0.158785 33A 0.186479 34A 0.226861 35A 0.277712 36A 0.321570 37A 0.326159 38A 0.385256 39A 0.482027 40A 0.498557 41A 0.519377 42A 0.543768 43A 0.563857 44A 0.572889 45A 0.669258 46A 0.693986 47A 0.702730 48A 0.722425 49A 0.723104 50A 0.740402 51A 0.765756 52A 0.771003 53A 0.806872 54A 0.813286 55A 0.857936 56A 0.869552 57A 0.876868 58A 0.901803 59A 0.933731 60A 0.944160 61A 0.972914 62A 0.992520 63A 1.008816 64A 1.042582 65A 1.052011 66A 1.083566 67A 1.098697 68A 1.148655 69A 1.188748 70A 1.249237 71A 1.272239 72A 1.310163 73A 1.349843 74A 1.398381 75A 1.444765 76A 1.496721 77A 1.514314 78A 1.534720 79A 1.614409 80A 1.617521 81A 1.643409 82A 1.685719 83A 1.767206 84A 1.839189 85A 1.864413 86A 1.891529 87A 1.929320 88A 1.939478 89A 1.984233 90A 1.991126 91A 2.020714 92A 2.048436 93A 2.083516 94A 2.106168 95A 2.120334 96A 2.173148 97A 2.209938 98A 2.276499 99A 2.348216 100A 2.423851 101A 2.428401 102A 2.444645 103A 2.506846 104A 2.562771 105A 2.622280 106A 2.635253 107A 2.660674 108A 2.690924 109A 2.779321 110A 2.802111 111A 2.927796 112A 2.975963 113A 3.071497 114A 3.115419 115A 3.146142 116A 3.179897 117A 3.207576 118A 3.273984 119A 3.357183 120A 3.393852 121A 3.419332 122A 3.815837 123A 3.882458 124A 7.730340 125A 7.770301 126A 7.964301 127A 9.343596 128A 10.134032 129A 10.165407 130A 10.208074 131A 10.357797 132A 10.494187 133A 54.113956 134A 54.271017 135A 55.169215 136A 128.718035 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38635490583673 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9335221415027490 Two-Electron Energy = 266.1041353513386980 Total Energy = -243.3863549058366971 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13752 B = 0.01641 C = 0.01586 [cm^-1] Rotational constants: A = 4122.70556 B = 492.10020 C = 475.53348 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1359168400E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52017520142269 -2.43520e+02 1.00485e-02 @DF-RHF iter 1: -243.65983706111984 -1.39662e-01 3.13507e-04 @DF-RHF iter 2: -243.66065735768950 -8.20297e-04 5.44439e-05 DIIS @DF-RHF iter 3: -243.66071117570885 -5.38180e-05 2.02103e-05 DIIS @DF-RHF iter 4: -243.66071957885788 -8.40315e-06 4.63617e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66072030737590 -7.28518e-07 8.60174e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66072030737558 3.12639e-13 5.33777e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789022 2A -15.788948 3A -15.784228 4A -11.594758 5A -11.439840 6A -1.534396 7A -1.399754 8A -1.386150 9A -1.142489 10A -1.041353 11A -0.976161 12A -0.937210 13A -0.861096 14A -0.857947 15A -0.825707 16A -0.797030 17A -0.744972 18A -0.726901 19A -0.621271 20A -0.592193 Virtual: 21A -0.083447 22A -0.068068 23A -0.062826 24A -0.055366 25A -0.029757 26A -0.021186 27A -0.017761 28A -0.007356 29A -0.005917 30A 0.000380 31A 0.025050 32A 0.034114 33A 0.038209 34A 0.048021 35A 0.055112 36A 0.057427 37A 0.066694 38A 0.070534 39A 0.082604 40A 0.088250 41A 0.095309 42A 0.101706 43A 0.107260 44A 0.122809 45A 0.126364 46A 0.131327 47A 0.146747 48A 0.158283 49A 0.164763 50A 0.171895 51A 0.174251 52A 0.184917 53A 0.187761 54A 0.201237 55A 0.203197 56A 0.210467 57A 0.214851 58A 0.219197 59A 0.224714 60A 0.229679 61A 0.237795 62A 0.249219 63A 0.257446 64A 0.264354 65A 0.265853 66A 0.275054 67A 0.284258 68A 0.294015 69A 0.298560 70A 0.310529 71A 0.313189 72A 0.318931 73A 0.323063 74A 0.329914 75A 0.340225 76A 0.350001 77A 0.356309 78A 0.361945 79A 0.363330 80A 0.376186 81A 0.380497 82A 0.400296 83A 0.406316 84A 0.412686 85A 0.426135 86A 0.434035 87A 0.436103 88A 0.440339 89A 0.455341 90A 0.460492 91A 0.469885 92A 0.484188 93A 0.498686 94A 0.519149 95A 0.524587 96A 0.536307 97A 0.552265 98A 0.558695 99A 0.569212 100A 0.582208 101A 0.583111 102A 0.611806 103A 0.628427 104A 0.634085 105A 0.645716 106A 0.652858 107A 0.669437 108A 0.686498 109A 0.705322 110A 0.710017 111A 0.720549 112A 0.729967 113A 0.744544 114A 0.763797 115A 0.770794 116A 0.776174 117A 0.780840 118A 0.784925 119A 0.793584 120A 0.814657 121A 0.817100 122A 0.833115 123A 0.836606 124A 0.844161 125A 0.865944 126A 0.893633 127A 0.904225 128A 0.909281 129A 0.933227 130A 0.959608 131A 0.968577 132A 0.976128 133A 1.004647 134A 1.019108 135A 1.042907 136A 1.048912 137A 1.068159 138A 1.085650 139A 1.096835 140A 1.109689 141A 1.124465 142A 1.132250 143A 1.159681 144A 1.175011 145A 1.190251 146A 1.205994 147A 1.217507 148A 1.250685 149A 1.252946 150A 1.262941 151A 1.279307 152A 1.303683 153A 1.324729 154A 1.332481 155A 1.344935 156A 1.378167 157A 1.390059 158A 1.397676 159A 1.432467 160A 1.455464 161A 1.468694 162A 1.485971 163A 1.493918 164A 1.515758 165A 1.536133 166A 1.555361 167A 1.582633 168A 1.616007 169A 1.621432 170A 1.641460 171A 1.657873 172A 1.668877 173A 1.719137 174A 1.735188 175A 1.755072 176A 1.766616 177A 1.856175 178A 1.865782 179A 1.902953 180A 1.924083 181A 1.936878 182A 1.939800 183A 1.957649 184A 1.973394 185A 1.989673 186A 2.000074 187A 2.015248 188A 2.041844 189A 2.047443 190A 2.082321 191A 2.112955 192A 2.150029 193A 2.164228 194A 2.206258 195A 2.232299 196A 2.243267 197A 2.264429 198A 2.272666 199A 2.310812 200A 2.333318 201A 2.354724 202A 2.372021 203A 2.404261 204A 2.434192 205A 2.474204 206A 2.528648 207A 2.553538 208A 2.641166 209A 2.668034 210A 2.738075 211A 2.786038 212A 2.816018 213A 2.833169 214A 2.859772 215A 2.894831 216A 2.926781 217A 2.948284 218A 2.980665 219A 2.990256 220A 3.002537 221A 3.024137 222A 3.040599 223A 3.067676 224A 3.086314 225A 3.113541 226A 3.163807 227A 3.165393 228A 3.199928 229A 3.209979 230A 3.236381 231A 3.265495 232A 3.268646 233A 3.286994 234A 3.313069 235A 3.314940 236A 3.343032 237A 3.346507 238A 3.363775 239A 3.382590 240A 3.413502 241A 3.422221 242A 3.444766 243A 3.471105 244A 3.479968 245A 3.493584 246A 3.553014 247A 3.568654 248A 3.586692 249A 3.599504 250A 3.629446 251A 3.652018 252A 3.662849 253A 3.678896 254A 3.712248 255A 3.727341 256A 3.741186 257A 3.788904 258A 3.827358 259A 3.852003 260A 3.870167 261A 3.890136 262A 3.940445 263A 3.950190 264A 3.971517 265A 4.038648 266A 4.050282 267A 4.064608 268A 4.084286 269A 4.144280 270A 4.160084 271A 4.166714 272A 4.197598 273A 4.208154 274A 4.227500 275A 4.231436 276A 4.242365 277A 4.257915 278A 4.271643 279A 4.319663 280A 4.324423 281A 4.338791 282A 4.363317 283A 4.389834 284A 4.409874 285A 4.421010 286A 4.446058 287A 4.459210 288A 4.468235 289A 4.477549 290A 4.517258 291A 4.544975 292A 4.576382 293A 4.600250 294A 4.620637 295A 4.631102 296A 4.681167 297A 4.690741 298A 4.752864 299A 4.858791 300A 4.885110 301A 4.923494 302A 4.949352 303A 4.989936 304A 5.003899 305A 5.026622 306A 5.031059 307A 5.051329 308A 5.058935 309A 5.115960 310A 5.150542 311A 5.180843 312A 5.189663 313A 5.214492 314A 5.265592 315A 5.281474 316A 5.293335 317A 5.351796 318A 5.391148 319A 5.418993 320A 5.440604 321A 5.482325 322A 5.511022 323A 5.539352 324A 5.586294 325A 5.591289 326A 5.624981 327A 5.656226 328A 5.661168 329A 5.706997 330A 5.765941 331A 5.782738 332A 5.819972 333A 5.856105 334A 5.871632 335A 5.895849 336A 5.914484 337A 5.992252 338A 6.024976 339A 6.029293 340A 6.068398 341A 6.090355 342A 6.141401 343A 6.171383 344A 6.229536 345A 6.357595 346A 6.455154 347A 6.608534 348A 6.746166 349A 6.824527 350A 6.998963 351A 7.061012 352A 7.140847 353A 7.176461 354A 7.320981 355A 10.081611 356A 10.082629 357A 10.123785 358A 10.144732 359A 10.177949 360A 10.184630 361A 10.261494 362A 10.313583 363A 10.425718 364A 10.833059 365A 12.598951 366A 12.615580 367A 12.744130 368A 12.795966 369A 13.054058 370A 17.351542 371A 24.453151 372A 24.748008 373A 34.050885 374A 34.158583 375A 34.541444 376A 84.191755 377A 84.270631 378A 84.671159 379A 88.636040 380A 289.266448 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66072030737558 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5246554435115058 Two-Electron Energy = 266.4209032518085678 Total Energy = -243.6607203073755841 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0132 Y: 0.5702 Z: 0.0317 Dipole Moment: [e a0] X: 0.0132 Y: 0.5702 Z: 0.0317 Total: 0.5712 Dipole Moment: [D] X: 0.0337 Y: 1.4492 Z: 0.0805 Total: 1.4518 *** tstop() called on g1 at Wed Mar 13 12:38:09 2019 Module time: user time = 104.35 seconds = 1.74 minutes system time = 0.78 seconds = 0.01 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 209.69 seconds = 3.49 minutes system time = 1.71 seconds = 0.03 minutes total time = 74 seconds = 1.23 minutes *** tstart() called on g1 *** at Wed Mar 13 12:38:09 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6607203073755841 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2395495924022436 [Eh] Opposite-Spin Energy = -0.8078084779108576 [Eh] Correlation Energy = -1.0473580703131011 [Eh] Total Energy = -244.7080783776886790 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798498641340812 [Eh] SCS Opposite-Spin Energy = -0.9693701734930291 [Eh] SCS Correlation Energy = -1.0492200376271104 [Eh] SCS Total Energy = -244.7099403450027069 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:38:13 2019 Module time: user time = 10.76 seconds = 0.18 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 220.45 seconds = 3.67 minutes system time = 2.08 seconds = 0.03 minutes total time = 78 seconds = 1.30 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.70807837768868) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:38:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13752 B = 0.01641 C = 0.01586 [cm^-1] Rotational constants: A = 4122.70556 B = 492.10020 C = 475.53348 [MHz] Nuclear repulsion = 383.029960524672219 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.3541539207E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.53339880318651 -2.88533e+02 2.35436e-01 @DF-RHF iter 1: -437.90972980716640 -1.49376e+02 1.97179e-01 @DF-RHF iter 2: -441.55266409899787 -3.64293e+00 1.68326e-01 DIIS @DF-RHF iter 3: -489.42372038084619 -4.78711e+01 1.03831e-01 DIIS @DF-RHF iter 4: -469.28897679804095 2.01347e+01 1.13739e-01 DIIS @DF-RHF iter 5: -539.46236830874659 -7.01734e+01 1.47412e-02 DIIS @DF-RHF iter 6: -539.84571140782714 -3.83343e-01 5.80013e-03 DIIS @DF-RHF iter 7: -539.90926244914806 -6.35510e-02 2.57328e-03 SOSCF, nmicro = 14 @DF-RHF iter 8: -539.93002436082315 -2.07619e-02 1.72687e-04 SOSCF, nmicro = 13 @DF-RHF iter 9: -539.93046461948336 -4.40259e-04 1.46150e-05 SOSCF, nmicro = 13 @DF-RHF iter 10: -539.93046558338710 -9.63904e-07 1.82595e-08 SOSCF, nmicro = 13 @DF-RHF iter 11: -539.93046558339256 -5.45697e-12 9.88915e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.629378 2A -15.629139 3A -15.612128 4A -11.431239 5A -11.317734 6A -7.597208 7A -5.451011 8A -5.444393 9A -5.442667 10A -2.148793 11A -2.144436 12A -2.142538 13A -2.136609 14A -2.136594 15A -1.379265 16A -1.253479 17A -1.223682 18A -0.997553 19A -0.889036 20A -0.829435 21A -0.811280 22A -0.795388 23A -0.715129 24A -0.706104 25A -0.664232 26A -0.656917 27A -0.596759 28A -0.588301 29A -0.493037 30A -0.450931 31A -0.269785 32A -0.269204 33A -0.133988 Virtual: 34A 0.132419 35A 0.141648 36A 0.164181 37A 0.174767 38A 0.201872 39A 0.212895 40A 0.236307 41A 0.245187 42A 0.252869 43A 0.317235 44A 0.398804 45A 0.453004 46A 0.470697 47A 0.511978 48A 0.538600 49A 0.601592 50A 0.613545 51A 0.622414 52A 0.639550 53A 0.655116 54A 0.661304 55A 0.668699 56A 0.703861 57A 0.727914 58A 0.737915 59A 0.763516 60A 0.779561 61A 0.805775 62A 0.827735 63A 0.845546 64A 0.853997 65A 0.873504 66A 0.879497 67A 0.924915 68A 0.948642 69A 0.972064 70A 1.018460 71A 1.036229 72A 1.052019 73A 1.074593 74A 1.086698 75A 1.127651 76A 1.143257 77A 1.248692 78A 1.278608 79A 1.360829 80A 1.389621 81A 1.450058 82A 1.479456 83A 1.552617 84A 1.572863 85A 1.595882 86A 1.639939 87A 1.661165 88A 1.676345 89A 1.739665 90A 1.749851 91A 1.817702 92A 1.909878 93A 1.978445 94A 1.998603 95A 2.029297 96A 2.072620 97A 2.080955 98A 2.123881 99A 2.134346 100A 2.166537 101A 2.183159 102A 2.221817 103A 2.251147 104A 2.264660 105A 2.302861 106A 2.331172 107A 2.424971 108A 2.484784 109A 2.560730 110A 2.569131 111A 2.594718 112A 2.649758 113A 2.711474 114A 2.768163 115A 2.783828 116A 2.804305 117A 2.840692 118A 2.925145 119A 2.936711 120A 3.074085 121A 3.125176 122A 3.211094 123A 3.253553 124A 3.288073 125A 3.329132 126A 3.358473 127A 3.429008 128A 3.500576 129A 3.547514 130A 3.576820 131A 3.971961 132A 4.040554 133A 19.399014 134A 19.487931 135A 19.998084 136A 56.765683 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -539.93046558339256 => Energetics <= Nuclear Repulsion Energy = 383.0299605246722194 One-Electron Energy = -1609.9461070056249810 Two-Electron Energy = 686.9856808975600870 Total Energy = -539.9304655833925608 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13752 B = 0.01641 C = 0.01586 [cm^-1] Rotational constants: A = 4122.70556 B = 492.10020 C = 475.53348 [MHz] Nuclear repulsion = 383.029960524672219 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1359168400E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.07006288751461 -5.40070e+02 1.02108e-02 @DF-RHF iter 1: -540.23734695132509 -1.67284e-01 3.82150e-04 @DF-RHF iter 2: -540.24081015040281 -3.46320e-03 1.48311e-04 DIIS @DF-RHF iter 3: -540.24153407213339 -7.23922e-04 7.32654e-05 DIIS @DF-RHF iter 4: -540.24185003229320 -3.15960e-04 3.50521e-05 SOSCF, nmicro = 13 @DF-RHF iter 5: -540.24212410302050 -2.74071e-04 3.23683e-06 SOSCF, nmicro = 14 @DF-RHF iter 6: -540.24212439594282 -2.92922e-07 9.13592e-10 SOSCF, nmicro = 15 @DF-RHF iter 7: -540.24212439594385 -1.02318e-12 5.34601e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.639239 2A -15.637361 3A -15.629494 4A -11.447033 5A -11.316855 6A -7.634973 7A -5.488337 8A -5.481653 9A -5.480433 10A -2.186780 11A -2.181684 12A -2.180248 13A -2.173790 14A -2.173774 15A -1.404602 16A -1.278248 17A -1.247657 18A -1.014018 19A -0.905435 20A -0.842416 21A -0.830553 22A -0.806817 23A -0.724770 24A -0.714720 25A -0.673933 26A -0.663406 27A -0.602653 28A -0.601132 29A -0.506863 30A -0.460476 31A -0.297767 32A -0.296975 33A -0.151945 Virtual: 34A 0.041515 35A 0.056065 36A 0.056496 37A 0.080343 38A 0.083343 39A 0.091663 40A 0.096755 41A 0.110970 42A 0.119326 43A 0.126503 44A 0.144584 45A 0.148720 46A 0.159347 47A 0.163859 48A 0.175242 49A 0.191673 50A 0.205935 51A 0.209331 52A 0.221233 53A 0.238136 54A 0.239291 55A 0.251014 56A 0.258406 57A 0.264581 58A 0.268312 59A 0.273824 60A 0.278726 61A 0.286814 62A 0.292490 63A 0.299214 64A 0.306272 65A 0.309574 66A 0.321562 67A 0.330622 68A 0.332772 69A 0.339369 70A 0.344744 71A 0.353328 72A 0.354034 73A 0.359052 74A 0.373014 75A 0.376155 76A 0.383504 77A 0.401081 78A 0.406986 79A 0.416180 80A 0.417149 81A 0.422078 82A 0.436512 83A 0.439710 84A 0.443388 85A 0.455935 86A 0.466866 87A 0.470623 88A 0.482035 89A 0.491062 90A 0.492430 91A 0.494949 92A 0.502045 93A 0.514919 94A 0.521240 95A 0.525150 96A 0.544813 97A 0.551957 98A 0.553112 99A 0.563873 100A 0.571384 101A 0.581169 102A 0.587553 103A 0.592505 104A 0.604261 105A 0.612195 106A 0.618188 107A 0.650501 108A 0.662731 109A 0.679728 110A 0.684666 111A 0.696541 112A 0.707979 113A 0.722775 114A 0.739701 115A 0.746875 116A 0.760264 117A 0.767508 118A 0.771628 119A 0.799291 120A 0.808587 121A 0.817036 122A 0.833576 123A 0.852951 124A 0.853625 125A 0.879600 126A 0.895905 127A 0.901907 128A 0.905192 129A 0.923577 130A 0.927900 131A 0.944567 132A 0.946927 133A 0.956983 134A 0.978513 135A 0.983333 136A 1.016510 137A 1.028709 138A 1.043157 139A 1.077946 140A 1.080625 141A 1.089207 142A 1.102620 143A 1.110411 144A 1.118476 145A 1.136129 146A 1.166467 147A 1.179102 148A 1.187363 149A 1.194049 150A 1.203212 151A 1.226348 152A 1.235502 153A 1.241732 154A 1.262802 155A 1.275287 156A 1.283654 157A 1.297746 158A 1.315383 159A 1.335084 160A 1.342965 161A 1.367392 162A 1.369574 163A 1.384771 164A 1.389727 165A 1.423987 166A 1.450528 167A 1.457033 168A 1.471382 169A 1.498756 170A 1.506096 171A 1.521183 172A 1.534269 173A 1.557274 174A 1.578615 175A 1.596276 176A 1.605344 177A 1.615494 178A 1.644085 179A 1.655401 180A 1.666702 181A 1.687116 182A 1.724223 183A 1.726203 184A 1.758679 185A 1.765073 186A 1.768225 187A 1.776132 188A 1.799445 189A 1.836403 190A 1.853300 191A 1.859683 192A 1.878328 193A 1.900965 194A 1.937575 195A 1.954877 196A 1.963800 197A 2.004616 198A 2.031923 199A 2.064378 200A 2.073752 201A 2.095576 202A 2.103372 203A 2.121203 204A 2.143939 205A 2.154222 206A 2.164605 207A 2.205693 208A 2.223197 209A 2.269899 210A 2.353069 211A 2.391662 212A 2.426347 213A 2.483557 214A 2.573977 215A 2.618012 216A 2.658214 217A 2.696117 218A 2.777062 219A 2.822576 220A 2.879632 221A 2.907954 222A 2.955785 223A 2.957834 224A 3.002738 225A 3.052989 226A 3.053429 227A 3.084990 228A 3.103024 229A 3.121333 230A 3.124615 231A 3.172680 232A 3.195986 233A 3.210854 234A 3.239532 235A 3.270427 236A 3.292731 237A 3.308608 238A 3.336945 239A 3.350076 240A 3.368320 241A 3.373003 242A 3.394834 243A 3.423761 244A 3.435493 245A 3.455116 246A 3.464914 247A 3.483776 248A 3.492105 249A 3.508690 250A 3.540035 251A 3.548497 252A 3.567215 253A 3.594401 254A 3.611501 255A 3.621539 256A 3.643350 257A 3.651749 258A 3.681746 259A 3.692153 260A 3.704447 261A 3.741551 262A 3.743669 263A 3.758828 264A 3.777443 265A 3.786933 266A 3.792979 267A 3.826973 268A 3.842379 269A 3.852752 270A 3.877769 271A 3.892062 272A 3.957667 273A 3.969904 274A 3.998379 275A 4.015058 276A 4.038667 277A 4.062561 278A 4.085561 279A 4.093094 280A 4.157252 281A 4.169134 282A 4.196267 283A 4.208800 284A 4.229197 285A 4.291661 286A 4.299858 287A 4.313592 288A 4.340732 289A 4.358086 290A 4.362642 291A 4.372435 292A 4.383137 293A 4.392655 294A 4.418486 295A 4.459586 296A 4.470565 297A 4.484465 298A 4.518496 299A 4.546023 300A 4.554186 301A 4.577282 302A 4.581941 303A 4.597387 304A 4.611353 305A 4.644327 306A 4.662245 307A 4.698116 308A 4.717181 309A 4.747001 310A 4.761449 311A 4.785046 312A 4.815685 313A 4.873563 314A 4.969761 315A 5.017420 316A 5.052691 317A 5.088578 318A 5.123062 319A 5.141879 320A 5.149944 321A 5.169908 322A 5.184524 323A 5.195175 324A 5.246681 325A 5.283744 326A 5.288471 327A 5.318302 328A 5.345950 329A 5.358139 330A 5.415850 331A 5.427983 332A 5.442465 333A 5.491865 334A 5.520316 335A 5.555789 336A 5.582273 337A 5.614374 338A 5.647326 339A 5.680550 340A 5.709916 341A 5.729510 342A 5.763546 343A 5.799240 344A 5.803812 345A 5.847403 346A 5.902719 347A 5.923436 348A 5.959847 349A 5.982537 350A 6.007049 351A 6.031061 352A 6.054672 353A 6.127739 354A 6.161371 355A 6.166976 356A 6.204226 357A 6.232028 358A 6.282275 359A 6.313696 360A 6.373022 361A 6.497752 362A 6.596970 363A 6.750499 364A 6.890401 365A 6.967698 366A 7.142601 367A 7.201712 368A 7.286213 369A 7.318690 370A 7.464629 371A 24.598293 372A 24.871862 373A 34.200540 374A 34.305371 375A 34.689803 376A 35.518035 377A 35.586165 378A 35.935294 379A 44.051458 380A 118.906197 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.24212439594385 => Energetics <= Nuclear Repulsion Energy = 383.0299605246722194 One-Electron Energy = -1609.1920867692551838 Two-Electron Energy = 685.9200018486390036 Total Energy = -540.2421243959438470 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 94.4863 Electronic Dipole Moment: [e a0] X: -30.7552 Y: -82.7740 Z: -97.5909 Dipole Moment: [e a0] X: -1.0509 Y: -2.2916 Z: -3.1046 Total: 3.9993 Dipole Moment: [D] X: -2.6710 Y: -5.8245 Z: -7.8911 Total: 10.1651 *** tstop() called on g1 at Wed Mar 13 12:39:08 2019 Module time: user time = 183.32 seconds = 3.06 minutes system time = 1.88 seconds = 0.03 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 403.77 seconds = 6.73 minutes system time = 3.97 seconds = 0.07 minutes total time = 133 seconds = 2.22 minutes *** tstart() called on g1 *** at Wed Mar 13 12:39:08 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.2421243959438470 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4843776986148449 [Eh] Opposite-Spin Energy = -1.2307241955915744 [Eh] Correlation Energy = -1.7151018942064193 [Eh] Total Energy = -541.9572262901502882 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1614592328716150 [Eh] SCS Opposite-Spin Energy = -1.4768690347098892 [Eh] SCS Correlation Energy = -1.6383282675815041 [Eh] SCS Total Energy = -541.8804526635253751 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:39:13 2019 Module time: user time = 14.05 seconds = 0.23 minutes system time = 0.38 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 417.82 seconds = 6.96 minutes system time = 4.35 seconds = 0.07 minutes total time = 138 seconds = 2.30 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -541.95722629015029) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.057771075798 0.000000000000 0.000000000000 2 -541.957226290150 63.092808169386 63.092808169386 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.0 63.092808 Molecule: Setting geometry variable R to 2.100000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:39:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13422 B = 0.01565 C = 0.01513 [cm^-1] Rotational constants: A = 4023.92807 B = 469.26029 C = 453.73115 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.4120971055E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97062768381161 -3.09706e+01 2.28740e-01 @DF-RHF iter 1: -178.26667278659070 -1.47296e+02 2.13436e-01 @DF-RHF iter 2: -289.80866671861048 -1.11542e+02 1.21450e-01 DIIS @DF-RHF iter 3: -295.18741732924491 -5.37875e+00 2.57224e-02 DIIS @DF-RHF iter 4: -296.67265252042148 -1.48524e+00 6.33273e-03 DIIS @DF-RHF iter 5: -296.72598901299608 -5.33365e-02 1.12741e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72909454667342 -3.10553e-03 2.08857e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72909877142030 -4.22475e-06 5.04897e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72909877144832 -2.80238e-11 4.59013e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.443560 2A -5.292225 3A -5.291787 4A -5.291733 5A -1.985745 6A -1.985623 7A -1.985572 8A -1.985166 9A -1.985159 10A -0.589025 11A -0.109688 12A -0.109572 13A -0.109364 Virtual: 14A 0.218678 15A 0.286232 16A 0.321518 17A 0.351728 18A 0.362885 19A 0.382543 20A 0.428649 21A 0.452360 22A 0.476225 23A 0.524563 24A 0.586067 25A 0.599316 26A 0.628748 27A 0.649839 28A 0.660416 29A 0.700880 30A 0.733914 31A 0.746333 32A 0.755196 33A 0.802656 34A 0.808081 35A 0.836315 36A 0.860129 37A 0.882704 38A 0.911100 39A 0.919305 40A 0.958849 41A 0.989166 42A 1.025299 43A 1.053883 44A 1.079724 45A 1.108488 46A 1.174396 47A 1.254957 48A 1.278927 49A 1.286335 50A 1.345592 51A 1.415991 52A 1.441126 53A 1.644242 54A 1.721704 55A 1.801030 56A 1.876615 57A 1.902953 58A 1.935722 59A 1.982417 60A 2.067099 61A 2.078338 62A 2.187191 63A 2.194739 64A 2.226656 65A 2.271601 66A 2.285886 67A 2.299557 68A 2.318159 69A 2.325999 70A 2.371010 71A 2.409195 72A 2.442943 73A 2.471483 74A 2.486471 75A 2.516077 76A 2.549501 77A 2.563698 78A 2.577671 79A 2.664819 80A 2.750446 81A 2.785185 82A 2.836477 83A 2.878676 84A 2.984188 85A 3.013412 86A 3.075884 87A 3.122324 88A 3.139679 89A 3.218416 90A 3.229935 91A 3.269761 92A 3.305029 93A 3.370402 94A 3.405544 95A 3.488387 96A 3.510529 97A 3.571393 98A 3.580950 99A 3.674786 100A 3.732779 101A 4.038363 102A 4.087195 103A 4.115883 104A 4.167841 105A 4.205007 106A 4.256882 107A 4.370665 108A 4.435057 109A 4.468815 110A 4.490498 111A 4.530661 112A 4.550287 113A 4.563657 114A 4.649956 115A 4.784974 116A 4.950999 117A 5.086518 118A 5.152865 119A 5.223222 120A 5.293107 121A 5.325795 122A 5.575575 123A 5.983891 124A 6.340082 125A 6.383192 126A 6.484621 127A 6.514052 128A 19.533705 129A 19.585305 130A 19.653156 131A 19.804445 132A 20.064878 133A 26.844982 134A 26.996833 135A 27.192347 136A 56.872563 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72909877144832 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1297603577577320 Two-Electron Energy = 228.4006615863094112 Total Energy = -296.7290987714483208 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13422 B = 0.01565 C = 0.01513 [cm^-1] Rotational constants: A = 4023.92807 B = 469.26029 C = 453.73115 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1658704344E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73356190397573 -2.96734e+02 7.45349e-04 @DF-RHF iter 1: -296.74257339491663 -9.01149e-03 1.06116e-04 @DF-RHF iter 2: -296.74345895071212 -8.85556e-04 3.52667e-05 DIIS @DF-RHF iter 3: -296.74358472265499 -1.25772e-04 1.16332e-05 DIIS @DF-RHF iter 4: -296.74359058976825 -5.86711e-06 3.48802e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74359142224068 -8.32472e-07 3.16038e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74359142224057 1.13687e-13 3.00554e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464680 2A -5.312862 3A -5.312860 4A -5.312859 5A -2.006756 6A -2.006755 7A -2.006755 8A -2.006752 9A -2.006751 10A -0.607699 11A -0.126074 12A -0.126072 13A -0.126049 Virtual: 14A 0.145773 15A 0.160993 16A 0.173158 17A 0.174637 18A 0.195426 19A 0.211970 20A 0.225591 21A 0.240398 22A 0.250902 23A 0.272910 24A 0.285637 25A 0.291090 26A 0.306471 27A 0.312328 28A 0.318031 29A 0.338852 30A 0.350993 31A 0.357472 32A 0.358502 33A 0.367872 34A 0.375417 35A 0.383834 36A 0.396733 37A 0.407151 38A 0.409385 39A 0.413627 40A 0.416595 41A 0.424721 42A 0.433984 43A 0.448324 44A 0.451397 45A 0.465551 46A 0.473393 47A 0.480785 48A 0.491497 49A 0.498211 50A 0.503154 51A 0.510043 52A 0.521636 53A 0.531172 54A 0.534536 55A 0.544334 56A 0.554794 57A 0.557979 58A 0.566640 59A 0.570697 60A 0.581590 61A 0.591676 62A 0.600675 63A 0.608086 64A 0.616967 65A 0.617576 66A 0.634324 67A 0.636979 68A 0.640314 69A 0.666834 70A 0.672740 71A 0.679303 72A 0.689316 73A 0.698423 74A 0.707946 75A 0.715623 76A 0.727179 77A 0.734518 78A 0.748676 79A 0.756793 80A 0.762646 81A 0.781861 82A 0.800582 83A 0.803030 84A 0.821463 85A 0.823171 86A 0.849565 87A 0.851860 88A 0.866766 89A 0.875126 90A 0.883816 91A 0.893920 92A 0.903481 93A 0.919995 94A 0.929829 95A 0.935464 96A 0.937896 97A 0.962755 98A 0.977423 99A 0.985001 100A 1.003530 101A 1.007371 102A 1.020138 103A 1.041752 104A 1.051575 105A 1.077005 106A 1.084068 107A 1.099168 108A 1.122662 109A 1.134058 110A 1.142107 111A 1.172257 112A 1.190694 113A 1.196609 114A 1.240028 115A 1.264003 116A 1.314026 117A 1.355101 118A 1.359161 119A 1.371590 120A 1.402225 121A 1.409806 122A 1.430091 123A 1.438583 124A 1.453973 125A 1.465597 126A 1.481157 127A 1.488994 128A 1.496781 129A 1.521951 130A 1.522711 131A 1.533584 132A 1.542381 133A 1.551303 134A 1.572854 135A 1.578728 136A 1.596320 137A 1.616842 138A 1.642666 139A 1.653669 140A 1.662037 141A 1.665065 142A 1.677859 143A 1.686116 144A 1.707470 145A 1.726645 146A 1.736681 147A 1.751640 148A 1.753771 149A 1.760848 150A 1.769464 151A 1.792885 152A 1.799264 153A 1.815888 154A 1.821829 155A 1.842383 156A 1.858076 157A 1.868211 158A 1.882385 159A 1.901550 160A 1.904463 161A 1.928804 162A 1.943591 163A 1.967544 164A 1.985846 165A 1.996961 166A 2.011581 167A 2.027206 168A 2.036841 169A 2.077981 170A 2.103115 171A 2.106619 172A 2.118263 173A 2.126385 174A 2.134283 175A 2.148315 176A 2.163373 177A 2.191242 178A 2.214956 179A 2.243598 180A 2.282306 181A 2.297674 182A 2.309095 183A 2.348881 184A 2.376113 185A 2.401139 186A 2.413401 187A 2.478805 188A 2.537673 189A 2.558249 190A 2.583901 191A 2.618260 192A 2.645331 193A 2.652377 194A 2.697581 195A 2.757883 196A 2.792878 197A 2.827323 198A 2.885129 199A 2.921729 200A 2.973295 201A 3.025598 202A 3.104361 203A 3.213705 204A 3.285066 205A 3.286257 206A 3.404301 207A 3.453652 208A 3.636830 209A 3.674746 210A 3.754324 211A 3.791514 212A 3.794181 213A 3.821996 214A 3.837447 215A 3.862206 216A 3.876876 217A 3.896318 218A 3.909924 219A 3.939285 220A 3.968569 221A 4.007347 222A 4.027756 223A 4.045638 224A 4.060045 225A 4.080709 226A 4.097096 227A 4.130707 228A 4.144711 229A 4.160627 230A 4.193939 231A 4.203339 232A 4.225358 233A 4.249511 234A 4.290514 235A 4.341690 236A 4.358368 237A 4.365651 238A 4.366665 239A 4.395076 240A 4.441316 241A 4.505261 242A 4.516210 243A 4.542309 244A 4.549403 245A 4.553786 246A 4.575091 247A 4.594303 248A 4.663200 249A 4.686342 250A 4.715248 251A 4.744782 252A 4.763660 253A 4.780245 254A 4.810876 255A 4.822866 256A 4.837431 257A 4.844027 258A 4.862430 259A 4.876065 260A 4.883672 261A 4.893907 262A 4.929087 263A 4.946868 264A 4.957888 265A 4.970767 266A 4.972119 267A 4.985796 268A 4.999877 269A 5.010670 270A 5.023126 271A 5.044185 272A 5.046883 273A 5.065784 274A 5.076571 275A 5.093917 276A 5.101337 277A 5.131463 278A 5.144655 279A 5.167871 280A 5.181372 281A 5.202510 282A 5.212937 283A 5.219696 284A 5.244555 285A 5.269970 286A 5.293619 287A 5.322802 288A 5.350284 289A 5.382914 290A 5.412338 291A 5.422201 292A 5.465151 293A 5.481587 294A 5.531650 295A 5.574271 296A 5.578476 297A 5.623146 298A 5.649946 299A 5.694785 300A 5.707287 301A 5.746260 302A 5.809445 303A 5.887625 304A 5.953626 305A 5.982813 306A 6.022593 307A 6.054818 308A 6.070237 309A 6.176136 310A 6.206218 311A 6.294735 312A 6.325553 313A 6.350856 314A 6.444354 315A 6.469479 316A 6.530626 317A 6.592080 318A 6.607885 319A 6.612253 320A 6.673735 321A 6.719754 322A 6.731432 323A 6.776911 324A 6.878848 325A 6.897521 326A 6.941625 327A 6.966399 328A 7.035143 329A 7.113772 330A 7.171838 331A 7.201697 332A 7.250856 333A 7.401614 334A 7.446321 335A 7.471619 336A 7.510974 337A 7.537494 338A 7.576162 339A 7.584842 340A 7.623800 341A 7.723130 342A 7.737308 343A 7.802942 344A 7.843914 345A 7.907818 346A 7.980398 347A 8.000726 348A 8.060047 349A 8.131196 350A 8.185485 351A 8.265154 352A 8.327642 353A 8.456403 354A 8.500274 355A 8.827661 356A 8.865183 357A 8.951839 358A 8.975581 359A 9.069728 360A 9.558461 361A 9.596866 362A 9.657781 363A 9.704485 364A 9.952793 365A 10.065529 366A 11.562848 367A 11.822165 368A 15.070292 369A 15.161687 370A 15.477341 371A 35.658932 372A 35.715812 373A 36.062439 374A 44.180388 375A 67.531486 376A 67.659363 377A 94.840820 378A 94.967264 379A 95.366343 380A 119.062209 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74359142224057 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6413341130231629 Two-Electron Energy = 227.8977426907825645 Total Energy = -296.7435914222405700 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 99.2106 Electronic Dipole Moment: [e a0] X: -30.8926 Y: -83.7023 Z: -103.1774 Dipole Moment: [e a0] X: -1.1882 Y: -3.2198 Z: -3.9668 Total: 5.2454 Dipole Moment: [D] X: -3.0202 Y: -8.1840 Z: -10.0826 Total: 13.3326 *** tstop() called on g1 at Wed Mar 13 12:39:48 2019 Module time: user time = 89.12 seconds = 1.49 minutes system time = 0.50 seconds = 0.01 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 507.34 seconds = 8.46 minutes system time = 4.85 seconds = 0.08 minutes total time = 173 seconds = 2.88 minutes *** tstart() called on g1 *** at Wed Mar 13 12:39:48 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435914222405700 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2146013574376929 [Eh] Opposite-Spin Energy = -0.3898182641487935 [Eh] Correlation Energy = -0.6044196215864864 [Eh] Total Energy = -297.3480110438270572 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0715337858125643 [Eh] SCS Opposite-Spin Energy = -0.4677819169785522 [Eh] SCS Correlation Energy = -0.5393157027911165 [Eh] SCS Total Energy = -297.2829071250316701 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:39:51 2019 Module time: user time = 10.13 seconds = 0.17 minutes system time = 0.28 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 517.47 seconds = 8.62 minutes system time = 5.13 seconds = 0.09 minutes total time = 176 seconds = 2.93 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34801104382706) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:39:51 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13422 B = 0.01565 C = 0.01513 [cm^-1] Rotational constants: A = 4023.92807 B = 469.26029 C = 453.73115 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.4120971055E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.07559251828206 -2.41076e+02 6.69640e-02 @DF-RHF iter 1: -243.22917557749656 -2.15358e+00 8.13622e-03 @DF-RHF iter 2: -243.36067002425258 -1.31494e-01 3.35321e-03 DIIS @DF-RHF iter 3: -243.38481286711880 -2.41428e-02 7.95383e-04 DIIS @DF-RHF iter 4: -243.38709053552566 -2.27767e-03 1.99479e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38726683019158 -1.76295e-04 6.40053e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38726683203203 -1.84045e-09 3.49758e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794645 2A -15.792957 3A -15.791222 4A -11.601338 5A -11.447920 6A -1.525735 7A -1.390191 8A -1.375901 9A -1.136452 10A -1.038255 11A -0.980288 12A -0.940601 13A -0.865507 14A -0.861671 15A -0.828251 16A -0.801684 17A -0.746962 18A -0.728294 19A -0.623706 20A -0.594553 Virtual: 21A -0.018646 22A 0.002329 23A 0.020618 24A 0.025636 25A 0.049191 26A 0.064515 27A 0.081427 28A 0.108526 29A 0.115575 30A 0.119539 31A 0.141890 32A 0.158040 33A 0.186359 34A 0.219857 35A 0.278463 36A 0.321673 37A 0.326054 38A 0.384495 39A 0.482106 40A 0.498766 41A 0.519358 42A 0.543805 43A 0.563488 44A 0.575267 45A 0.663724 46A 0.694194 47A 0.702426 48A 0.722280 49A 0.722830 50A 0.740458 51A 0.764485 52A 0.772092 53A 0.808043 54A 0.811722 55A 0.860813 56A 0.875970 57A 0.880651 58A 0.902059 59A 0.934023 60A 0.938398 61A 0.966600 62A 0.977810 63A 1.001887 64A 1.043812 65A 1.052356 66A 1.079983 67A 1.110491 68A 1.147331 69A 1.180125 70A 1.249320 71A 1.267258 72A 1.308107 73A 1.343846 74A 1.395559 75A 1.434552 76A 1.457803 77A 1.514011 78A 1.528002 79A 1.589759 80A 1.616600 81A 1.628030 82A 1.678772 83A 1.764780 84A 1.831614 85A 1.864034 86A 1.890550 87A 1.928064 88A 1.938515 89A 1.979582 90A 1.988790 91A 2.018754 92A 2.038461 93A 2.081812 94A 2.103582 95A 2.115054 96A 2.161989 97A 2.185564 98A 2.274865 99A 2.345232 100A 2.423432 101A 2.425402 102A 2.443732 103A 2.506645 104A 2.562593 105A 2.620071 106A 2.634174 107A 2.657763 108A 2.689023 109A 2.778848 110A 2.801831 111A 2.927513 112A 2.974962 113A 3.071037 114A 3.115344 115A 3.145855 116A 3.179151 117A 3.205417 118A 3.271808 119A 3.354404 120A 3.392776 121A 3.419202 122A 3.814885 123A 3.881651 124A 7.727292 125A 7.758659 126A 7.926642 127A 9.301772 128A 10.132458 129A 10.159467 130A 10.195369 131A 10.339704 132A 10.472682 133A 54.090351 134A 54.211836 135A 54.964673 136A 128.655279 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38726683203203 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9283295845665407 Two-Electron Energy = 266.0980308682071609 Total Energy = -243.3872668320320258 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13422 B = 0.01565 C = 0.01513 [cm^-1] Rotational constants: A = 4023.92807 B = 469.26029 C = 453.73115 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1658704344E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52124474033627 -2.43521e+02 1.00400e-02 @DF-RHF iter 1: -243.66092715368239 -1.39682e-01 3.13829e-04 @DF-RHF iter 2: -243.66175679684835 -8.29643e-04 5.46570e-05 DIIS @DF-RHF iter 3: -243.66181134517001 -5.45483e-05 2.02901e-05 DIIS @DF-RHF iter 4: -243.66181984324351 -8.49807e-06 4.67211e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66182058383595 -7.40592e-07 8.70865e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66182058383575 1.98952e-13 5.59084e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789152 2A -15.789072 3A -15.784996 4A -11.595019 5A -11.439913 6A -1.534602 7A -1.399934 8A -1.386404 9A -1.142613 10A -1.041515 11A -0.976361 12A -0.937488 13A -0.861245 14A -0.858204 15A -0.825857 16A -0.797174 17A -0.745141 18A -0.726976 19A -0.621577 20A -0.592391 Virtual: 21A -0.083213 22A -0.067608 23A -0.062537 24A -0.054645 25A -0.029717 26A -0.021716 27A -0.017944 28A -0.007842 29A -0.006122 30A -0.000361 31A 0.024053 32A 0.034219 33A 0.038384 34A 0.047987 35A 0.055668 36A 0.057652 37A 0.067105 38A 0.071053 39A 0.083595 40A 0.087873 41A 0.095202 42A 0.101302 43A 0.107147 44A 0.122194 45A 0.125392 46A 0.131343 47A 0.146075 48A 0.157769 49A 0.164660 50A 0.171030 51A 0.173530 52A 0.184816 53A 0.187430 54A 0.200542 55A 0.201484 56A 0.209490 57A 0.213713 58A 0.218766 59A 0.224055 60A 0.228510 61A 0.237082 62A 0.247525 63A 0.256549 64A 0.263577 65A 0.265236 66A 0.274883 67A 0.284255 68A 0.293576 69A 0.298124 70A 0.309501 71A 0.310469 72A 0.318963 73A 0.322253 74A 0.329954 75A 0.339576 76A 0.348841 77A 0.353908 78A 0.360435 79A 0.363152 80A 0.375935 81A 0.379814 82A 0.400492 83A 0.406129 84A 0.411446 85A 0.424268 86A 0.433206 87A 0.435904 88A 0.440072 89A 0.453814 90A 0.460186 91A 0.469472 92A 0.483229 93A 0.498999 94A 0.519329 95A 0.523448 96A 0.533384 97A 0.552973 98A 0.558163 99A 0.567907 100A 0.579656 101A 0.582236 102A 0.610228 103A 0.627424 104A 0.632681 105A 0.644409 106A 0.651121 107A 0.666364 108A 0.683500 109A 0.700738 110A 0.708519 111A 0.719445 112A 0.726382 113A 0.742940 114A 0.760154 115A 0.764180 116A 0.769653 117A 0.780406 118A 0.782998 119A 0.790857 120A 0.810774 121A 0.814627 122A 0.831804 123A 0.833125 124A 0.847293 125A 0.866894 126A 0.895076 127A 0.902206 128A 0.909483 129A 0.931814 130A 0.958464 131A 0.969190 132A 0.975896 133A 0.999101 134A 1.020329 135A 1.040080 136A 1.045424 137A 1.068555 138A 1.083395 139A 1.091537 140A 1.108517 141A 1.120911 142A 1.132585 143A 1.159823 144A 1.174721 145A 1.186721 146A 1.198313 147A 1.216851 148A 1.247019 149A 1.250747 150A 1.265625 151A 1.283415 152A 1.301765 153A 1.322900 154A 1.329189 155A 1.337154 156A 1.375650 157A 1.388425 158A 1.395794 159A 1.429483 160A 1.452484 161A 1.464498 162A 1.476285 163A 1.490614 164A 1.511612 165A 1.535389 166A 1.554710 167A 1.580926 168A 1.613975 169A 1.621721 170A 1.642274 171A 1.656726 172A 1.668560 173A 1.720123 174A 1.735006 175A 1.754399 176A 1.769215 177A 1.855896 178A 1.863591 179A 1.899666 180A 1.916268 181A 1.928448 182A 1.936572 183A 1.955056 184A 1.959525 185A 1.982132 186A 1.999399 187A 2.000668 188A 2.030045 189A 2.042567 190A 2.078962 191A 2.106187 192A 2.126987 193A 2.148059 194A 2.194783 195A 2.226451 196A 2.232844 197A 2.254547 198A 2.263920 199A 2.301092 200A 2.330497 201A 2.350067 202A 2.366274 203A 2.389405 204A 2.421243 205A 2.463212 206A 2.510085 207A 2.549229 208A 2.632103 209A 2.656773 210A 2.723099 211A 2.779011 212A 2.785888 213A 2.825921 214A 2.845238 215A 2.885993 216A 2.921331 217A 2.940899 218A 2.975280 219A 2.983024 220A 2.998439 221A 3.008193 222A 3.036273 223A 3.064162 224A 3.081224 225A 3.103755 226A 3.155793 227A 3.162924 228A 3.185640 229A 3.205871 230A 3.234173 231A 3.252296 232A 3.261580 233A 3.277784 234A 3.305512 235A 3.309513 236A 3.332687 237A 3.344626 238A 3.359327 239A 3.379719 240A 3.407513 241A 3.418486 242A 3.435881 243A 3.461767 244A 3.476884 245A 3.493077 246A 3.537165 247A 3.566103 248A 3.582630 249A 3.588739 250A 3.619079 251A 3.648199 252A 3.657789 253A 3.674352 254A 3.707197 255A 3.711661 256A 3.732067 257A 3.783788 258A 3.810214 259A 3.836810 260A 3.864406 261A 3.887462 262A 3.938769 263A 3.948434 264A 3.963509 265A 4.036832 266A 4.044991 267A 4.059470 268A 4.077275 269A 4.137175 270A 4.155522 271A 4.161824 272A 4.183050 273A 4.207173 274A 4.225791 275A 4.229471 276A 4.239581 277A 4.255651 278A 4.265026 279A 4.307270 280A 4.317882 281A 4.331192 282A 4.341582 283A 4.382886 284A 4.398735 285A 4.414409 286A 4.442328 287A 4.453277 288A 4.465468 289A 4.470548 290A 4.515708 291A 4.548762 292A 4.574711 293A 4.600450 294A 4.618764 295A 4.624941 296A 4.668521 297A 4.686242 298A 4.744355 299A 4.853707 300A 4.882281 301A 4.922732 302A 4.949039 303A 4.988460 304A 5.001224 305A 5.019325 306A 5.026911 307A 5.045281 308A 5.053939 309A 5.075247 310A 5.136480 311A 5.158759 312A 5.180810 313A 5.213418 314A 5.257989 315A 5.278895 316A 5.289481 317A 5.348448 318A 5.390375 319A 5.413326 320A 5.435646 321A 5.480383 322A 5.508825 323A 5.535747 324A 5.585597 325A 5.587720 326A 5.619005 327A 5.650724 328A 5.658767 329A 5.700720 330A 5.763405 331A 5.781849 332A 5.818777 333A 5.854312 334A 5.869488 335A 5.894093 336A 5.909983 337A 5.984546 338A 6.021204 339A 6.025130 340A 6.061555 341A 6.089274 342A 6.133448 343A 6.169365 344A 6.219145 345A 6.345175 346A 6.451544 347A 6.606726 348A 6.744830 349A 6.823360 350A 6.994774 351A 7.059128 352A 7.139154 353A 7.174528 354A 7.320679 355A 10.078017 356A 10.078869 357A 10.110661 358A 10.135945 359A 10.156929 360A 10.169433 361A 10.234986 362A 10.285086 363A 10.397636 364A 10.784298 365A 12.590308 366A 12.606321 367A 12.724569 368A 12.759592 369A 12.922754 370A 17.314928 371A 24.443050 372A 24.747590 373A 34.045785 374A 34.140708 375A 34.535624 376A 84.166624 377A 84.233427 378A 84.628774 379A 88.591895 380A 289.236999 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66182058383575 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5184387661400933 Two-Electron Energy = 266.4135862979769627 Total Energy = -243.6618205838357767 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0123 Y: 0.5681 Z: 0.0238 Dipole Moment: [e a0] X: 0.0123 Y: 0.5681 Z: 0.0238 Total: 0.5687 Dipole Moment: [D] X: 0.0312 Y: 1.4439 Z: 0.0606 Total: 1.4455 *** tstop() called on g1 at Wed Mar 13 12:40:24 2019 Module time: user time = 101.74 seconds = 1.70 minutes system time = 0.79 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 619.22 seconds = 10.32 minutes system time = 5.92 seconds = 0.10 minutes total time = 209 seconds = 3.48 minutes *** tstart() called on g1 *** at Wed Mar 13 12:40:24 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6618205838357483 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2395099332865875 [Eh] Opposite-Spin Energy = -0.8076410666117719 [Eh] Correlation Energy = -1.0471509998983595 [Eh] Total Energy = -244.7089715837340975 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798366444288625 [Eh] SCS Opposite-Spin Energy = -0.9691692799341263 [Eh] SCS Correlation Energy = -1.0490059243629888 [Eh] SCS Total Energy = -244.7108265081987497 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:40:28 2019 Module time: user time = 11.06 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 630.28 seconds = 10.50 minutes system time = 6.26 seconds = 0.10 minutes total time = 213 seconds = 3.55 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.70897158373410) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:40:28 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13422 B = 0.01565 C = 0.01513 [cm^-1] Rotational constants: A = 4023.92807 B = 469.26029 C = 453.73115 [MHz] Nuclear repulsion = 377.496179927459821 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.4120971055E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.50237745814081 -2.88502e+02 2.29232e-01 @DF-RHF iter 1: -437.26843020176341 -1.48766e+02 1.96483e-01 @DF-RHF iter 2: -441.89813158042227 -4.62970e+00 1.67231e-01 DIIS @DF-RHF iter 3: -489.80138420403517 -4.79033e+01 1.03374e-01 DIIS @DF-RHF iter 4: -469.17063320938354 2.06308e+01 1.12161e-01 DIIS @DF-RHF iter 5: -539.58225223379100 -7.04116e+01 1.38199e-02 DIIS @DF-RHF iter 6: -539.92342853456148 -3.41176e-01 5.54384e-03 DIIS @DF-RHF iter 7: -539.98103966493954 -5.76111e-02 2.48089e-03 SOSCF, nmicro = 12 @DF-RHF iter 8: -540.00017165962026 -1.91320e-02 1.08034e-04 SOSCF, nmicro = 12 @DF-RHF iter 9: -540.00033230925692 -1.60650e-04 4.43824e-06 SOSCF, nmicro = 12 @DF-RHF iter 10: -540.00033238275228 -7.34954e-08 9.73954e-10 SOSCF, nmicro = 12 @DF-RHF iter 11: -540.00033238275182 4.54747e-13 1.03528e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.631122 2A -15.631050 3A -15.610157 4A -11.430983 5A -11.318460 6A -7.586683 7A -5.438762 8A -5.434355 9A -5.433120 10A -2.135213 11A -2.132473 12A -2.131115 13A -2.127339 14A -2.127326 15A -1.372313 16A -1.243835 17A -1.222902 18A -0.996513 19A -0.886329 20A -0.825877 21A -0.797930 22A -0.788170 23A -0.710231 24A -0.706455 25A -0.665601 26A -0.656278 27A -0.597535 28A -0.590764 29A -0.485981 30A -0.450643 31A -0.263837 32A -0.263511 33A -0.154146 Virtual: 34A 0.131337 35A 0.146113 36A 0.164139 37A 0.174006 38A 0.201751 39A 0.213410 40A 0.236246 41A 0.244522 42A 0.253728 43A 0.317080 44A 0.402227 45A 0.456482 46A 0.471847 47A 0.518365 48A 0.539896 49A 0.602848 50A 0.615358 51A 0.625076 52A 0.642777 53A 0.660133 54A 0.664391 55A 0.673721 56A 0.706529 57A 0.729193 58A 0.729724 59A 0.763085 60A 0.780271 61A 0.802579 62A 0.827134 63A 0.843746 64A 0.853497 65A 0.873695 66A 0.878165 67A 0.924140 68A 0.944285 69A 0.955611 70A 1.017362 71A 1.036170 72A 1.049943 73A 1.073920 74A 1.086565 75A 1.125117 76A 1.146818 77A 1.255222 78A 1.278804 79A 1.361408 80A 1.387091 81A 1.451063 82A 1.473665 83A 1.546202 84A 1.566798 85A 1.575645 86A 1.634536 87A 1.657232 88A 1.663869 89A 1.724716 90A 1.743997 91A 1.815579 92A 1.907943 93A 1.975572 94A 1.997982 95A 2.028011 96A 2.071748 97A 2.079883 98A 2.119817 99A 2.132360 100A 2.167390 101A 2.178938 102A 2.220080 103A 2.245750 104A 2.261510 105A 2.289491 106A 2.324676 107A 2.424824 108A 2.482632 109A 2.559839 110A 2.574569 111A 2.593895 112A 2.650267 113A 2.712209 114A 2.771767 115A 2.784936 116A 2.809083 117A 2.842417 118A 2.925924 119A 2.936142 120A 3.076319 121A 3.129073 122A 3.210029 123A 3.253284 124A 3.286932 125A 3.332537 126A 3.361471 127A 3.427695 128A 3.505847 129A 3.548877 130A 3.575400 131A 3.973766 132A 4.041372 133A 19.392219 134A 19.461266 135A 19.890059 136A 56.732190 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.00033238275182 => Energetics <= Nuclear Repulsion Energy = 377.4961799274598206 One-Electron Energy = -1599.2990033700748427 Two-Electron Energy = 681.8024910598633141 Total Energy = -540.0003323827518216 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13422 B = 0.01565 C = 0.01513 [cm^-1] Rotational constants: A = 4023.92807 B = 469.26029 C = 453.73115 [MHz] Nuclear repulsion = 377.496179927459877 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1658704344E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.13975737710189 -5.40140e+02 1.01585e-02 @DF-RHF iter 1: -540.30068933846724 -1.60932e-01 3.61280e-04 @DF-RHF iter 2: -540.30335957979219 -2.67024e-03 1.19568e-04 DIIS @DF-RHF iter 3: -540.30380000477066 -4.40425e-04 6.13635e-05 DIIS @DF-RHF iter 4: -540.30394821530547 -1.48211e-04 2.37224e-05 SOSCF, nmicro = 13 @DF-RHF iter 5: -540.30403649176912 -8.82765e-05 7.78239e-07 SOSCF, nmicro = 12 @DF-RHF iter 6: -540.30403650835251 -1.65834e-08 6.72822e-11 SOSCF, nmicro = 10 @DF-RHF iter 7: -540.30403650835308 -5.68434e-13 5.29169e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.636568 2A -15.634937 3A -15.620513 4A -11.438688 5A -11.314961 6A -7.615914 7A -5.467533 8A -5.463145 9A -5.462295 10A -2.164448 11A -2.161218 12A -2.160214 13A -2.156191 14A -2.156182 15A -1.392114 16A -1.263628 17A -1.242787 18A -1.009452 19A -0.898350 20A -0.831865 21A -0.814151 22A -0.795597 23A -0.715325 24A -0.711479 25A -0.671908 26A -0.658992 27A -0.600621 28A -0.598755 29A -0.494593 30A -0.456525 31A -0.285814 32A -0.285158 33A -0.169306 Virtual: 34A 0.041392 35A 0.056184 36A 0.057989 37A 0.083326 38A 0.084633 39A 0.092528 40A 0.096922 41A 0.112286 42A 0.119862 43A 0.129951 44A 0.146401 45A 0.150921 46A 0.159984 47A 0.165496 48A 0.176290 49A 0.193391 50A 0.207178 51A 0.209993 52A 0.222262 53A 0.238829 54A 0.240201 55A 0.251337 56A 0.258538 57A 0.266080 58A 0.269483 59A 0.277655 60A 0.282749 61A 0.288355 62A 0.293697 63A 0.300529 64A 0.307095 65A 0.312097 66A 0.323406 67A 0.331067 68A 0.333752 69A 0.338490 70A 0.345497 71A 0.353408 72A 0.354904 73A 0.360254 74A 0.374221 75A 0.377217 76A 0.384249 77A 0.404210 78A 0.409184 79A 0.416509 80A 0.420040 81A 0.423892 82A 0.437343 83A 0.441312 84A 0.444814 85A 0.457992 86A 0.468189 87A 0.471346 88A 0.482498 89A 0.492471 90A 0.492769 91A 0.497062 92A 0.504476 93A 0.517533 94A 0.524360 95A 0.528866 96A 0.546512 97A 0.551872 98A 0.555254 99A 0.563684 100A 0.571037 101A 0.582174 102A 0.589024 103A 0.593129 104A 0.604498 105A 0.612692 106A 0.619334 107A 0.649675 108A 0.663587 109A 0.679875 110A 0.685443 111A 0.698220 112A 0.706147 113A 0.723274 114A 0.737322 115A 0.746598 116A 0.759314 117A 0.767968 118A 0.771277 119A 0.799387 120A 0.807841 121A 0.818490 122A 0.834372 123A 0.854324 124A 0.857096 125A 0.878759 126A 0.899276 127A 0.904580 128A 0.907857 129A 0.926579 130A 0.932951 131A 0.947614 132A 0.951157 133A 0.962952 134A 0.987431 135A 0.994902 136A 1.017683 137A 1.032003 138A 1.047482 139A 1.081623 140A 1.085764 141A 1.096790 142A 1.105095 143A 1.113902 144A 1.123300 145A 1.141083 146A 1.166355 147A 1.177521 148A 1.189778 149A 1.192254 150A 1.200788 151A 1.227766 152A 1.244731 153A 1.247348 154A 1.269417 155A 1.278517 156A 1.288422 157A 1.302583 158A 1.319519 159A 1.337055 160A 1.346032 161A 1.365421 162A 1.372970 163A 1.384938 164A 1.390337 165A 1.427920 166A 1.452296 167A 1.459048 168A 1.467986 169A 1.488789 170A 1.501363 171A 1.522344 172A 1.536353 173A 1.556187 174A 1.580028 175A 1.593226 176A 1.604112 177A 1.620295 178A 1.642564 179A 1.656888 180A 1.666354 181A 1.686831 182A 1.724004 183A 1.726950 184A 1.756731 185A 1.765638 186A 1.770391 187A 1.776620 188A 1.802317 189A 1.834076 190A 1.855964 191A 1.859086 192A 1.879528 193A 1.894352 194A 1.938303 195A 1.959449 196A 1.962526 197A 2.006249 198A 2.046504 199A 2.071340 200A 2.079053 201A 2.097017 202A 2.110690 203A 2.127153 204A 2.147354 205A 2.154202 206A 2.166898 207A 2.201334 208A 2.222303 209A 2.259484 210A 2.349445 211A 2.384202 212A 2.424237 213A 2.480242 214A 2.572687 215A 2.610095 216A 2.650908 217A 2.691331 218A 2.777609 219A 2.822265 220A 2.880472 221A 2.903036 222A 2.940402 223A 2.958176 224A 2.996241 225A 3.042965 226A 3.054825 227A 3.076871 228A 3.103541 229A 3.122102 230A 3.125344 231A 3.175822 232A 3.195213 233A 3.214130 234A 3.238365 235A 3.267120 236A 3.296433 237A 3.308336 238A 3.338548 239A 3.363012 240A 3.372226 241A 3.375535 242A 3.402094 243A 3.433645 244A 3.437006 245A 3.455389 246A 3.472448 247A 3.487816 248A 3.492533 249A 3.509061 250A 3.540594 251A 3.553577 252A 3.559249 253A 3.594844 254A 3.612204 255A 3.625864 256A 3.646187 257A 3.651212 258A 3.683019 259A 3.687293 260A 3.707764 261A 3.734508 262A 3.736355 263A 3.753584 264A 3.775928 265A 3.785628 266A 3.795987 267A 3.808176 268A 3.838207 269A 3.845155 270A 3.869202 271A 3.893167 272A 3.941508 273A 3.952770 274A 3.996176 275A 4.016518 276A 4.035197 277A 4.067062 278A 4.084988 279A 4.091329 280A 4.164385 281A 4.171394 282A 4.196604 283A 4.207720 284A 4.229121 285A 4.290726 286A 4.297798 287A 4.317323 288A 4.336049 289A 4.359802 290A 4.363958 291A 4.372763 292A 4.380452 293A 4.392524 294A 4.418166 295A 4.458121 296A 4.465840 297A 4.481576 298A 4.518134 299A 4.542578 300A 4.554796 301A 4.573320 302A 4.580468 303A 4.597734 304A 4.606432 305A 4.635228 306A 4.661126 307A 4.702904 308A 4.718311 309A 4.749923 310A 4.762202 311A 4.783718 312A 4.817375 313A 4.875395 314A 4.968371 315A 5.021177 316A 5.055866 317A 5.091456 318A 5.124542 319A 5.144597 320A 5.152717 321A 5.172804 322A 5.187377 323A 5.198056 324A 5.223115 325A 5.280601 326A 5.291589 327A 5.322326 328A 5.345046 329A 5.350187 330A 5.415246 331A 5.420550 332A 5.428446 333A 5.493062 334A 5.523014 335A 5.555601 336A 5.582587 337A 5.616104 338A 5.649283 339A 5.679417 340A 5.710932 341A 5.731346 342A 5.762515 343A 5.799392 344A 5.804694 345A 5.845737 346A 5.909232 347A 5.926467 348A 5.963207 349A 5.984903 350A 6.008300 351A 6.033981 352A 6.057561 353A 6.131450 354A 6.166750 355A 6.169892 356A 6.206795 357A 6.236424 358A 6.278038 359A 6.316308 360A 6.369856 361A 6.493463 362A 6.598829 363A 6.754690 364A 6.893783 365A 6.972800 366A 7.145165 367A 7.207521 368A 7.288787 369A 7.323756 370A 7.470993 371A 24.596784 372A 24.873630 373A 34.199187 374A 34.297358 375A 34.690568 376A 35.511176 377A 35.567778 378A 35.911682 379A 44.031407 380A 118.914810 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.30403650835308 => Energetics <= Nuclear Repulsion Energy = 377.4961799274598775 One-Electron Energy = -1598.9019765769048718 Two-Electron Energy = 681.1017601410918587 Total Energy = -540.3040365083530787 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 99.2106 Electronic Dipole Moment: [e a0] X: -30.7035 Y: -82.6630 Z: -102.6459 Dipole Moment: [e a0] X: -0.9992 Y: -2.1805 Z: -3.4352 Total: 4.1897 Dipole Moment: [D] X: -2.5397 Y: -5.5422 Z: -8.7315 Total: 10.6492 *** tstop() called on g1 at Wed Mar 13 12:41:16 2019 Module time: user time = 159.43 seconds = 2.66 minutes system time = 1.64 seconds = 0.03 minutes total time = 48 seconds = 0.80 minutes Total time: user time = 789.71 seconds = 13.16 minutes system time = 7.90 seconds = 0.13 minutes total time = 261 seconds = 4.35 minutes *** tstart() called on g1 *** at Wed Mar 13 12:41:16 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.3040365083530787 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4798105034156877 [Eh] Opposite-Spin Energy = -1.2251218916390538 [Eh] Correlation Energy = -1.7049323950547415 [Eh] Total Energy = -542.0089689034077765 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1599368344718959 [Eh] SCS Opposite-Spin Energy = -1.4701462699668646 [Eh] SCS Correlation Energy = -1.6300831044387605 [Eh] SCS Total Energy = -541.9341196127918465 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:41:21 2019 Module time: user time = 13.97 seconds = 0.23 minutes system time = 0.46 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 803.68 seconds = 13.39 minutes system time = 8.36 seconds = 0.14 minutes total time = 266 seconds = 4.43 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.00896890340778) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.056982627561 0.000000000000 0.000000000000 2 -542.008968903408 30.129068036642 30.129068036642 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.1 30.129068 Molecule: Setting geometry variable R to 2.200000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:41:21 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13125 B = 0.01492 C = 0.01444 [cm^-1] Rotational constants: A = 3934.87627 B = 447.43073 C = 432.84287 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.4644201074E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97062366022860 -3.09706e+01 2.22815e-01 @DF-RHF iter 1: -177.35330734086250 -1.46383e+02 2.13050e-01 @DF-RHF iter 2: -289.85355011226312 -1.12500e+02 1.21469e-01 DIIS @DF-RHF iter 3: -295.17852970934285 -5.32498e+00 2.57826e-02 DIIS @DF-RHF iter 4: -296.67050436665687 -1.49197e+00 6.41704e-03 DIIS @DF-RHF iter 5: -296.72574564080264 -5.52413e-02 1.14602e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72899543704233 -3.24980e-03 2.22145e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72900029061725 -4.85357e-06 5.83385e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72900029065408 -3.68345e-11 5.16555e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.443381 2A -5.292033 3A -5.291608 4A -5.291562 5A -1.985549 6A -1.985428 7A -1.985386 8A -1.984986 9A -1.984981 10A -0.588827 11A -0.109523 12A -0.109450 13A -0.109121 Virtual: 14A 0.217225 15A 0.284217 16A 0.317694 17A 0.350250 18A 0.361024 19A 0.379225 20A 0.426444 21A 0.451046 22A 0.474901 23A 0.523255 24A 0.585254 25A 0.595870 26A 0.628887 27A 0.648423 28A 0.661719 29A 0.701208 30A 0.728782 31A 0.746996 32A 0.757012 33A 0.799250 34A 0.808694 35A 0.839844 36A 0.854743 37A 0.879207 38A 0.906293 39A 0.911626 40A 0.949611 41A 0.978704 42A 1.010751 43A 1.038012 44A 1.074206 45A 1.101957 46A 1.165951 47A 1.250367 48A 1.263504 49A 1.283802 50A 1.334566 51A 1.410710 52A 1.437787 53A 1.643183 54A 1.720014 55A 1.798781 56A 1.874595 57A 1.900640 58A 1.933043 59A 1.979894 60A 2.064236 61A 2.073592 62A 2.175140 63A 2.191158 64A 2.224148 65A 2.265268 66A 2.270169 67A 2.298368 68A 2.300213 69A 2.318192 70A 2.367531 71A 2.401325 72A 2.438146 73A 2.466184 74A 2.480666 75A 2.512948 76A 2.544802 77A 2.556752 78A 2.574241 79A 2.660127 80A 2.745989 81A 2.782320 82A 2.832130 83A 2.873870 84A 2.980014 85A 3.010646 86A 3.067208 87A 3.117036 88A 3.124419 89A 3.214890 90A 3.221997 91A 3.266807 92A 3.297014 93A 3.367263 94A 3.400698 95A 3.463562 96A 3.505688 97A 3.569667 98A 3.576778 99A 3.668033 100A 3.729589 101A 4.034273 102A 4.083955 103A 4.113943 104A 4.166084 105A 4.202378 106A 4.251201 107A 4.365029 108A 4.428047 109A 4.462441 110A 4.489684 111A 4.526883 112A 4.546477 113A 4.564025 114A 4.640514 115A 4.779273 116A 4.946258 117A 5.080190 118A 5.149268 119A 5.220196 120A 5.291721 121A 5.324184 122A 5.572558 123A 5.980425 124A 6.336873 125A 6.379680 126A 6.480766 127A 6.508801 128A 19.519610 129A 19.555489 130A 19.639559 131A 19.800781 132A 19.964965 133A 26.840564 134A 26.992469 135A 27.176788 136A 56.836705 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72900029065408 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1343303713655359 Two-Electron Energy = 228.4053300807113942 Total Energy = -296.7290002906541417 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13125 B = 0.01492 C = 0.01444 [cm^-1] Rotational constants: A = 3934.87627 B = 447.43073 C = 432.84287 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1916942952E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73347460477004 -2.96733e+02 7.53008e-04 @DF-RHF iter 1: -296.74256774191173 -9.09314e-03 1.06509e-04 @DF-RHF iter 2: -296.74345563723256 -8.87895e-04 3.52528e-05 DIIS @DF-RHF iter 3: -296.74358177333278 -1.26136e-04 1.13940e-05 DIIS @DF-RHF iter 4: -296.74358748827814 -5.71495e-06 3.47916e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358832412810 -8.35850e-07 3.18798e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358832412787 2.27374e-13 3.02406e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464668 2A -5.312851 3A -5.312849 4A -5.312848 5A -2.006746 6A -2.006745 7A -2.006745 8A -2.006741 9A -2.006740 10A -0.607694 11A -0.126072 12A -0.126068 13A -0.126045 Virtual: 14A 0.145057 15A 0.162033 16A 0.173250 17A 0.175247 18A 0.194653 19A 0.210719 20A 0.224865 21A 0.239417 22A 0.249305 23A 0.271841 24A 0.284298 25A 0.289643 26A 0.305663 27A 0.311379 28A 0.317352 29A 0.338453 30A 0.348968 31A 0.356381 32A 0.357497 33A 0.367328 34A 0.374484 35A 0.382270 36A 0.394951 37A 0.405788 38A 0.409916 39A 0.413525 40A 0.416003 41A 0.423702 42A 0.432342 43A 0.446238 44A 0.449940 45A 0.463785 46A 0.471573 47A 0.478103 48A 0.490191 49A 0.495862 50A 0.501706 51A 0.508168 52A 0.519718 53A 0.529937 54A 0.532930 55A 0.542825 56A 0.552883 57A 0.556861 58A 0.566757 59A 0.569631 60A 0.580749 61A 0.590655 62A 0.600057 63A 0.606828 64A 0.614897 65A 0.616745 66A 0.632895 67A 0.634210 68A 0.638930 69A 0.665267 70A 0.669819 71A 0.676613 72A 0.686947 73A 0.697478 74A 0.707019 75A 0.713641 76A 0.725929 77A 0.732225 78A 0.745675 79A 0.751337 80A 0.760579 81A 0.775282 82A 0.794927 83A 0.800955 84A 0.816689 85A 0.819555 86A 0.844882 87A 0.848185 88A 0.864111 89A 0.871659 90A 0.880686 91A 0.892119 92A 0.899787 93A 0.918347 94A 0.928148 95A 0.934061 96A 0.936784 97A 0.959023 98A 0.974012 99A 0.980510 100A 0.998478 101A 1.004710 102A 1.018202 103A 1.039500 104A 1.048599 105A 1.073393 106A 1.082435 107A 1.096837 108A 1.114817 109A 1.130242 110A 1.140888 111A 1.170873 112A 1.178489 113A 1.194268 114A 1.237624 115A 1.261592 116A 1.306777 117A 1.354302 118A 1.367180 119A 1.371271 120A 1.398664 121A 1.406977 122A 1.432427 123A 1.436048 124A 1.451489 125A 1.457042 126A 1.477811 127A 1.484544 128A 1.493037 129A 1.517497 130A 1.524581 131A 1.524981 132A 1.541192 133A 1.543391 134A 1.571151 135A 1.572620 136A 1.595387 137A 1.607802 138A 1.642043 139A 1.652209 140A 1.659822 141A 1.663892 142A 1.676558 143A 1.682988 144A 1.705591 145A 1.727497 146A 1.734274 147A 1.747451 148A 1.748000 149A 1.760516 150A 1.764018 151A 1.785197 152A 1.794984 153A 1.809334 154A 1.817907 155A 1.834039 156A 1.850202 157A 1.862463 158A 1.878658 159A 1.899209 160A 1.901386 161A 1.920667 162A 1.937082 163A 1.962611 164A 1.979983 165A 1.991791 166A 2.002494 167A 2.020302 168A 2.030806 169A 2.073206 170A 2.095930 171A 2.100718 172A 2.107919 173A 2.116005 174A 2.120667 175A 2.145853 176A 2.171846 177A 2.186552 178A 2.215976 179A 2.240121 180A 2.267776 181A 2.290660 182A 2.305614 183A 2.327603 184A 2.355529 185A 2.384755 186A 2.400956 187A 2.470199 188A 2.526947 189A 2.554536 190A 2.573479 191A 2.611042 192A 2.627927 193A 2.647125 194A 2.682608 195A 2.751651 196A 2.785542 197A 2.807654 198A 2.878151 199A 2.911770 200A 2.961394 201A 3.022516 202A 3.089298 203A 3.210515 204A 3.279553 205A 3.282158 206A 3.401923 207A 3.437971 208A 3.632447 209A 3.669125 210A 3.752917 211A 3.785159 212A 3.786999 213A 3.814824 214A 3.832465 215A 3.847775 216A 3.874554 217A 3.884366 218A 3.899053 219A 3.931634 220A 3.966466 221A 4.001652 222A 4.020856 223A 4.035439 224A 4.042628 225A 4.076003 226A 4.091120 227A 4.123512 228A 4.144493 229A 4.161295 230A 4.191574 231A 4.196427 232A 4.213189 233A 4.238213 234A 4.281457 235A 4.337746 236A 4.346120 237A 4.353940 238A 4.363304 239A 4.383864 240A 4.437498 241A 4.500464 242A 4.507701 243A 4.538255 244A 4.540018 245A 4.548996 246A 4.567829 247A 4.591634 248A 4.657176 249A 4.678601 250A 4.711488 251A 4.741557 252A 4.759771 253A 4.776599 254A 4.808713 255A 4.820431 256A 4.830239 257A 4.842270 258A 4.856399 259A 4.871576 260A 4.880610 261A 4.891675 262A 4.922000 263A 4.942889 264A 4.955177 265A 4.966072 266A 4.968045 267A 4.981278 268A 4.998298 269A 5.008957 270A 5.017763 271A 5.034478 272A 5.043811 273A 5.053339 274A 5.063772 275A 5.090502 276A 5.095645 277A 5.124419 278A 5.132516 279A 5.151917 280A 5.165248 281A 5.196416 282A 5.205425 283A 5.210438 284A 5.228198 285A 5.260837 286A 5.280122 287A 5.320144 288A 5.345980 289A 5.373565 290A 5.406830 291A 5.417185 292A 5.432181 293A 5.474213 294A 5.527387 295A 5.568084 296A 5.572530 297A 5.614672 298A 5.640521 299A 5.678481 300A 5.694698 301A 5.734964 302A 5.802884 303A 5.884737 304A 5.950586 305A 5.979319 306A 6.019354 307A 6.052836 308A 6.065877 309A 6.174060 310A 6.198764 311A 6.291171 312A 6.320890 313A 6.347024 314A 6.440491 315A 6.464427 316A 6.521697 317A 6.588765 318A 6.598326 319A 6.606169 320A 6.657286 321A 6.706612 322A 6.726761 323A 6.764571 324A 6.876854 325A 6.891766 326A 6.933072 327A 6.951879 328A 7.031893 329A 7.105075 330A 7.166401 331A 7.199659 332A 7.247411 333A 7.395621 334A 7.441222 335A 7.465094 336A 7.503377 337A 7.529490 338A 7.569297 339A 7.577446 340A 7.616552 341A 7.713056 342A 7.731763 343A 7.798259 344A 7.806218 345A 7.905429 346A 7.978223 347A 7.993399 348A 8.056052 349A 8.096651 350A 8.175241 351A 8.246185 352A 8.308630 353A 8.451946 354A 8.493293 355A 8.822549 356A 8.857567 357A 8.947972 358A 8.971085 359A 9.063901 360A 9.554773 361A 9.589580 362A 9.651322 363A 9.698928 364A 9.947186 365A 10.047648 366A 11.561326 367A 11.814341 368A 15.065476 369A 15.152290 370A 15.472104 371A 35.637091 372A 35.686764 373A 36.026728 374A 44.143183 375A 67.520625 376A 67.655588 377A 94.834976 378A 94.952705 379A 95.358707 380A 119.052755 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358832412787 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6415566693189021 Two-Electron Energy = 227.8979683451910319 Total Energy = -296.7435883241278702 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 103.9349 Electronic Dipole Moment: [e a0] X: -30.8926 Y: -83.7024 Z: -108.0909 Dipole Moment: [e a0] X: -1.1883 Y: -3.2199 Z: -4.1559 Total: 5.3899 Dipole Moment: [D] X: -3.0203 Y: -8.1842 Z: -10.5633 Total: 13.6999 *** tstop() called on g1 at Wed Mar 13 12:41:51 2019 Module time: user time = 93.95 seconds = 1.57 minutes system time = 0.52 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 898.02 seconds = 14.97 minutes system time = 8.88 seconds = 0.15 minutes total time = 296 seconds = 4.93 minutes *** tstart() called on g1 *** at Wed Mar 13 12:41:51 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435883241278702 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2143005333753376 [Eh] Opposite-Spin Energy = -0.3887240990845159 [Eh] Correlation Energy = -0.6030246324598536 [Eh] Total Energy = -297.3466129565877054 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0714335111251125 [Eh] SCS Opposite-Spin Energy = -0.4664689189014191 [Eh] SCS Correlation Energy = -0.5379024300265316 [Eh] SCS Total Energy = -297.2814907541543903 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:41:54 2019 Module time: user time = 9.68 seconds = 0.16 minutes system time = 0.30 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 907.70 seconds = 15.13 minutes system time = 9.18 seconds = 0.15 minutes total time = 299 seconds = 4.98 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34661295658771) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:41:54 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13125 B = 0.01492 C = 0.01444 [cm^-1] Rotational constants: A = 3934.87627 B = 447.43073 C = 432.84287 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.4644201074E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.08144393226914 -2.41081e+02 6.60460e-02 @DF-RHF iter 1: -243.22978709921688 -2.14834e+00 8.13389e-03 @DF-RHF iter 2: -243.36123992605147 -1.31453e-01 3.35165e-03 DIIS @DF-RHF iter 3: -243.38536092808542 -2.41210e-02 7.95282e-04 DIIS @DF-RHF iter 4: -243.38763727703866 -2.27635e-03 1.99268e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38781333299261 -1.76056e-04 6.40189e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38781333483024 -1.83763e-09 3.52618e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794679 2A -15.792993 3A -15.791767 4A -11.601495 5A -11.447937 6A -1.525858 7A -1.390283 8A -1.376041 9A -1.136505 10A -1.038329 11A -0.980392 12A -0.940776 13A -0.865587 14A -0.861821 15A -0.828333 16A -0.801746 17A -0.747053 18A -0.728311 19A -0.623893 20A -0.594664 Virtual: 21A -0.018773 22A 0.002493 23A 0.020522 24A 0.025527 25A 0.048984 26A 0.063735 27A 0.081250 28A 0.108201 29A 0.115636 30A 0.119500 31A 0.141626 32A 0.157318 33A 0.186211 34A 0.212761 35A 0.278791 36A 0.321705 37A 0.325993 38A 0.383682 39A 0.482123 40A 0.498827 41A 0.519354 42A 0.543878 43A 0.563191 44A 0.576436 45A 0.658647 46A 0.694437 47A 0.702200 48A 0.722128 49A 0.722661 50A 0.740577 51A 0.763445 52A 0.773690 53A 0.808418 54A 0.811442 55A 0.861823 56A 0.878405 57A 0.890627 58A 0.900895 59A 0.925166 60A 0.935585 61A 0.957703 62A 0.969361 63A 0.995674 64A 1.044947 65A 1.052659 66A 1.075329 67A 1.119451 68A 1.146204 69A 1.177232 70A 1.247910 71A 1.265511 72A 1.306320 73A 1.337953 74A 1.391058 75A 1.422585 76A 1.426965 77A 1.513347 78A 1.520728 79A 1.558630 80A 1.608121 81A 1.619583 82A 1.675858 83A 1.762423 84A 1.824274 85A 1.863803 86A 1.889760 87A 1.926249 88A 1.937132 89A 1.973029 90A 1.987816 91A 2.015863 92A 2.030932 93A 2.079331 94A 2.097556 95A 2.110080 96A 2.139365 97A 2.177597 98A 2.273596 99A 2.343084 100A 2.422543 101A 2.424470 102A 2.443065 103A 2.506447 104A 2.562493 105A 2.618185 106A 2.633416 107A 2.655739 108A 2.687853 109A 2.778527 110A 2.801668 111A 2.927327 112A 2.974297 113A 3.070611 114A 3.115298 115A 3.145548 116A 3.178695 117A 3.204121 118A 3.269617 119A 3.353074 120A 3.391811 121A 3.419133 122A 3.814056 123A 3.880911 124A 7.724509 125A 7.748381 126A 7.892293 127A 9.268542 128A 10.131332 129A 10.153743 130A 10.185808 131A 10.322085 132A 10.449246 133A 54.069070 134A 54.160112 135A 54.787146 136A 128.603310 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38781333483024 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9247642668251501 Two-Electron Energy = 266.0939190476675549 Total Energy = -243.3878133348302413 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13125 B = 0.01492 C = 0.01444 [cm^-1] Rotational constants: A = 3934.87627 B = 447.43073 C = 432.84287 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1916942952E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52189328780560 -2.43522e+02 1.00336e-02 @DF-RHF iter 1: -243.66164610318742 -1.39753e-01 3.14161e-04 @DF-RHF iter 2: -243.66248496980072 -8.38867e-04 5.48406e-05 DIIS @DF-RHF iter 3: -243.66254023356095 -5.52638e-05 2.03537e-05 DIIS @DF-RHF iter 4: -243.66254881896145 -8.58540e-06 4.71223e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66254957372826 -7.54767e-07 8.86631e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66254957372865 -3.97904e-13 6.81122e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789251 2A -15.789167 3A -15.785583 4A -11.595217 5A -11.439969 6A -1.534762 7A -1.400075 8A -1.386601 9A -1.142710 10A -1.041643 11A -0.976519 12A -0.937709 13A -0.861364 14A -0.858405 15A -0.825967 16A -0.797286 17A -0.745263 18A -0.727034 19A -0.621793 20A -0.592533 Virtual: 21A -0.082996 22A -0.067152 23A -0.062242 24A -0.053932 25A -0.029676 26A -0.022228 27A -0.018131 28A -0.008330 29A -0.006269 30A -0.001054 31A 0.023053 32A 0.034322 33A 0.038539 34A 0.047945 35A 0.056074 36A 0.057829 37A 0.067540 38A 0.071551 39A 0.084420 40A 0.087660 41A 0.095080 42A 0.100937 43A 0.107147 44A 0.121549 45A 0.124427 46A 0.131348 47A 0.145349 48A 0.157276 49A 0.164515 50A 0.170034 51A 0.172937 52A 0.184533 53A 0.187080 54A 0.199711 55A 0.200118 56A 0.208495 57A 0.212553 58A 0.218332 59A 0.223451 60A 0.227004 61A 0.236454 62A 0.245668 63A 0.255543 64A 0.262681 65A 0.264782 66A 0.275195 67A 0.284216 68A 0.293183 69A 0.297591 70A 0.306666 71A 0.309822 72A 0.318977 73A 0.321341 74A 0.330073 75A 0.338816 76A 0.347625 77A 0.351642 78A 0.359109 79A 0.363072 80A 0.375688 81A 0.379319 82A 0.400551 83A 0.405830 84A 0.410408 85A 0.422226 86A 0.432520 87A 0.435752 88A 0.439782 89A 0.452422 90A 0.459938 91A 0.469116 92A 0.482269 93A 0.499028 94A 0.519192 95A 0.522360 96A 0.529759 97A 0.553119 98A 0.557200 99A 0.566709 100A 0.577092 101A 0.581596 102A 0.608346 103A 0.626470 104A 0.630532 105A 0.643149 106A 0.649497 107A 0.663456 108A 0.680120 109A 0.696618 110A 0.706596 111A 0.717488 112A 0.723384 113A 0.741412 114A 0.749811 115A 0.760526 116A 0.766280 117A 0.780003 118A 0.780585 119A 0.788023 120A 0.807396 121A 0.813594 122A 0.829568 123A 0.831749 124A 0.850807 125A 0.867404 126A 0.895747 127A 0.902013 128A 0.910379 129A 0.931050 130A 0.957688 131A 0.969723 132A 0.976332 133A 0.993522 134A 1.021476 135A 1.036784 136A 1.042093 137A 1.068878 138A 1.078775 139A 1.089655 140A 1.107230 141A 1.116163 142A 1.133482 143A 1.159703 144A 1.169246 145A 1.184283 146A 1.196347 147A 1.216265 148A 1.242854 149A 1.248785 150A 1.266538 151A 1.289911 152A 1.301223 153A 1.319890 154A 1.325936 155A 1.331642 156A 1.372049 157A 1.386898 158A 1.394622 159A 1.426268 160A 1.447721 161A 1.462233 162A 1.467813 163A 1.488625 164A 1.509028 165A 1.534686 166A 1.555173 167A 1.579302 168A 1.612006 169A 1.621881 170A 1.642950 171A 1.655474 172A 1.668046 173A 1.721893 174A 1.734732 175A 1.752083 176A 1.781378 177A 1.854081 178A 1.865261 179A 1.898046 180A 1.907042 181A 1.916877 182A 1.934225 183A 1.946883 184A 1.954910 185A 1.974045 186A 1.988787 187A 1.999795 188A 2.019204 189A 2.040899 190A 2.071184 191A 2.097671 192A 2.106483 193A 2.138482 194A 2.182295 195A 2.216130 196A 2.225420 197A 2.247886 198A 2.256372 199A 2.290515 200A 2.326546 201A 2.341480 202A 2.363391 203A 2.379724 204A 2.412987 205A 2.453200 206A 2.495789 207A 2.546820 208A 2.614574 209A 2.647310 210A 2.703238 211A 2.760539 212A 2.776818 213A 2.824731 214A 2.832364 215A 2.873946 216A 2.915850 217A 2.931759 218A 2.966574 219A 2.972709 220A 2.989080 221A 3.002748 222A 3.034339 223A 3.060630 224A 3.075791 225A 3.096761 226A 3.143183 227A 3.162349 228A 3.177896 229A 3.202213 230A 3.233523 231A 3.243433 232A 3.252371 233A 3.273493 234A 3.302269 235A 3.306528 236A 3.324368 237A 3.344859 238A 3.356736 239A 3.377048 240A 3.398711 241A 3.415981 242A 3.430262 243A 3.454460 244A 3.473911 245A 3.493206 246A 3.521175 247A 3.562881 248A 3.579804 249A 3.580788 250A 3.609417 251A 3.645047 252A 3.655311 253A 3.671480 254A 3.692325 255A 3.706530 256A 3.723306 257A 3.779020 258A 3.786088 259A 3.829906 260A 3.858193 261A 3.885608 262A 3.937453 263A 3.947309 264A 3.955122 265A 4.035273 266A 4.040515 267A 4.057133 268A 4.069976 269A 4.128703 270A 4.148886 271A 4.156788 272A 4.172516 273A 4.205949 274A 4.224618 275A 4.226902 276A 4.236963 277A 4.253383 278A 4.258974 279A 4.297200 280A 4.313145 281A 4.323772 282A 4.334953 283A 4.378579 284A 4.388566 285A 4.409446 286A 4.440861 287A 4.448307 288A 4.463433 289A 4.468450 290A 4.514533 291A 4.552229 292A 4.572965 293A 4.599639 294A 4.613686 295A 4.617437 296A 4.652513 297A 4.685165 298A 4.736418 299A 4.847602 300A 4.880063 301A 4.922184 302A 4.948807 303A 4.985584 304A 4.997667 305A 5.006314 306A 5.024268 307A 5.036073 308A 5.045444 309A 5.056104 310A 5.117076 311A 5.147939 312A 5.176437 313A 5.212554 314A 5.253571 315A 5.277671 316A 5.286328 317A 5.346187 318A 5.389783 319A 5.409740 320A 5.431843 321A 5.478201 322A 5.506783 323A 5.533474 324A 5.584237 325A 5.584870 326A 5.612698 327A 5.644985 328A 5.656003 329A 5.696009 330A 5.760962 331A 5.781243 332A 5.817939 333A 5.852315 334A 5.867218 335A 5.892751 336A 5.905208 337A 5.976973 338A 6.017488 339A 6.021573 340A 6.054965 341A 6.088494 342A 6.127100 343A 6.167041 344A 6.208362 345A 6.335430 346A 6.449092 347A 6.605518 348A 6.743626 349A 6.822370 350A 6.991424 351A 7.057758 352A 7.137774 353A 7.172896 354A 7.320444 355A 10.074804 356A 10.075652 357A 10.098577 358A 10.126153 359A 10.137504 360A 10.157186 361A 10.209487 362A 10.259258 363A 10.370462 364A 10.739224 365A 12.583660 366A 12.599000 367A 12.708339 368A 12.733359 369A 12.841746 370A 17.280153 371A 24.435153 372A 24.747238 373A 34.042469 374A 34.129696 375A 34.531471 376A 84.144344 377A 84.202717 378A 84.591798 379A 88.548615 380A 289.207818 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66254957372865 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5134608240737180 Two-Electron Energy = 266.4078793660177098 Total Energy = -243.6625495737286542 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0116 Y: 0.5665 Z: 0.0178 Dipole Moment: [e a0] X: 0.0116 Y: 0.5665 Z: 0.0178 Total: 0.5669 Dipole Moment: [D] X: 0.0294 Y: 1.4399 Z: 0.0451 Total: 1.4410 *** tstop() called on g1 at Wed Mar 13 12:42:27 2019 Module time: user time = 102.95 seconds = 1.72 minutes system time = 0.79 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 1010.65 seconds = 16.84 minutes system time = 9.97 seconds = 0.17 minutes total time = 332 seconds = 5.53 minutes *** tstart() called on g1 *** at Wed Mar 13 12:42:27 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6625495737286542 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394798366043555 [Eh] Opposite-Spin Energy = -0.8075107427001580 [Eh] Correlation Energy = -1.0469905793045136 [Eh] Total Energy = -244.7095401530331742 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798266122014518 [Eh] SCS Opposite-Spin Energy = -0.9690128912401895 [Eh] SCS Correlation Energy = -1.0488395034416413 [Eh] SCS Total Energy = -244.7113890771702813 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:42:31 2019 Module time: user time = 10.86 seconds = 0.18 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1021.51 seconds = 17.03 minutes system time = 10.34 seconds = 0.17 minutes total time = 336 seconds = 5.60 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.70954015303317) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:42:31 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13125 B = 0.01492 C = 0.01444 [cm^-1] Rotational constants: A = 3934.87627 B = 447.43073 C = 432.84287 [MHz] Nuclear repulsion = 372.268157208540117 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.4644201074E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.48368457318242 -2.88484e+02 2.23859e-01 @DF-RHF iter 1: -436.58662607677132 -1.48103e+02 1.95821e-01 @DF-RHF iter 2: -441.88130650570616 -5.29468e+00 1.66426e-01 DIIS @DF-RHF iter 3: -490.20467633504609 -4.83234e+01 1.03106e-01 DIIS @DF-RHF iter 4: -469.06482702883415 2.11398e+01 1.10642e-01 DIIS @DF-RHF iter 5: -539.65252669959182 -7.05877e+01 1.31936e-02 DIIS @DF-RHF iter 6: -539.97993624627213 -3.27410e-01 5.49633e-03 DIIS @DF-RHF iter 7: -540.03783809174217 -5.79018e-02 2.38103e-03 SOSCF, nmicro = 11 @DF-RHF iter 8: -540.05603442317135 -1.81963e-02 1.08339e-04 SOSCF, nmicro = 12 @DF-RHF iter 9: -540.05616110170342 -1.26679e-04 2.90186e-06 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.05616113589076 -3.41873e-08 5.67225e-10 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.05616113589087 -1.13687e-13 1.44249e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.633270 2A -15.633209 3A -15.609543 4A -11.432410 5A -11.319421 6A -7.580590 7A -5.431401 8A -5.428617 9A -5.427727 10A -2.126968 11A -2.125292 12A -2.124319 13A -2.122074 14A -2.122063 15A -1.369020 16A -1.238520 17A -1.221648 18A -0.996409 19A -0.885422 20A -0.824279 21A -0.788982 22A -0.780648 23A -0.709486 24A -0.704792 25A -0.667580 26A -0.656327 27A -0.598578 28A -0.593517 29A -0.480743 30A -0.450575 31A -0.259557 32A -0.259339 33A -0.172092 Virtual: 34A 0.130265 35A 0.149107 36A 0.163862 37A 0.172908 38A 0.201213 39A 0.213619 40A 0.235854 41A 0.243629 42A 0.254152 43A 0.316570 44A 0.403452 45A 0.458666 46A 0.472114 47A 0.521436 48A 0.542537 49A 0.603823 50A 0.615394 51A 0.627747 52A 0.644911 53A 0.660300 54A 0.667219 55A 0.679599 56A 0.708840 57A 0.721480 58A 0.731698 59A 0.761509 60A 0.780205 61A 0.798853 62A 0.826244 63A 0.841716 64A 0.852651 65A 0.873196 66A 0.876436 67A 0.918350 68A 0.925370 69A 0.953148 70A 1.015633 71A 1.035008 72A 1.046552 73A 1.069354 74A 1.086148 75A 1.120383 76A 1.151764 77A 1.258661 78A 1.278164 79A 1.361562 80A 1.384870 81A 1.451345 82A 1.467387 83A 1.532549 84A 1.559869 85A 1.565566 86A 1.618960 87A 1.651245 88A 1.655206 89A 1.705360 90A 1.742380 91A 1.813798 92A 1.905628 93A 1.971985 94A 1.996974 95A 2.026483 96A 2.069760 97A 2.078339 98A 2.114658 99A 2.130489 100A 2.166149 101A 2.175706 102A 2.216630 103A 2.234722 104A 2.257842 105A 2.279060 106A 2.321537 107A 2.424024 108A 2.480474 109A 2.558638 110A 2.578673 111A 2.592627 112A 2.650013 113A 2.712010 114A 2.773112 115A 2.785055 116A 2.811433 117A 2.843472 118A 2.925967 119A 2.935236 120A 3.077319 121A 3.131203 122A 3.208630 123A 3.252511 124A 3.285372 125A 3.333903 126A 3.363393 127A 3.425476 128A 3.509267 129A 3.549410 130A 3.573704 131A 3.974094 132A 4.041095 133A 19.383136 134A 19.435065 135A 19.793204 136A 56.701823 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.05616113589087 => Energetics <= Nuclear Repulsion Energy = 372.2681572085401172 One-Electron Energy = -1589.0998013448825077 Two-Electron Energy = 676.7754830004515725 Total Energy = -540.0561611358908749 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.13125 B = 0.01492 C = 0.01444 [cm^-1] Rotational constants: A = 3934.87627 B = 447.43073 C = 432.84287 [MHz] Nuclear repulsion = 372.268157208540231 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.1916942952E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.19545088613120 -5.40195e+02 1.01253e-02 @DF-RHF iter 1: -540.35242586139543 -1.56975e-01 3.49369e-04 @DF-RHF iter 2: -540.35465487451745 -2.22901e-03 9.98805e-05 DIIS @DF-RHF iter 3: -540.35495381114038 -2.98937e-04 5.18768e-05 DIIS @DF-RHF iter 4: -540.35503520166287 -8.13905e-05 1.73980e-05 SOSCF, nmicro = 12 @DF-RHF iter 5: -540.35506839891138 -3.31972e-05 2.17543e-07 SOSCF, nmicro = 12 @DF-RHF iter 6: -540.35506840021674 -1.30535e-09 1.14396e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.636211 2A -15.634725 3A -15.615660 4A -11.435724 5A -11.314456 6A -7.605538 7A -5.455902 8A -5.453172 9A -5.452605 10A -2.151821 11A -2.149818 12A -2.149141 13A -2.146806 14A -2.146802 15A -1.385838 16A -1.255396 17A -1.239407 18A -1.007433 19A -0.895024 20A -0.827430 21A -0.800222 22A -0.788774 23A -0.711664 24A -0.708253 25A -0.672082 26A -0.656927 27A -0.600117 28A -0.598798 29A -0.486605 30A -0.454434 31A -0.278620 32A -0.278075 33A -0.186273 Virtual: 34A 0.040915 35A 0.056590 36A 0.059151 37A 0.084700 38A 0.085703 39A 0.092840 40A 0.096700 41A 0.112550 42A 0.119642 43A 0.131397 44A 0.147188 45A 0.152263 46A 0.160064 47A 0.166336 48A 0.176453 49A 0.194351 50A 0.207662 51A 0.210155 52A 0.222744 53A 0.238371 54A 0.240440 55A 0.250553 56A 0.257655 57A 0.266980 58A 0.269831 59A 0.278812 60A 0.286063 61A 0.288098 62A 0.294260 63A 0.300618 64A 0.307293 65A 0.313748 66A 0.323503 67A 0.330552 68A 0.333808 69A 0.336867 70A 0.345778 71A 0.353023 72A 0.355166 73A 0.360719 74A 0.374616 75A 0.377498 76A 0.384185 77A 0.406137 78A 0.410150 79A 0.416259 80A 0.421426 81A 0.425133 82A 0.437452 83A 0.441900 84A 0.445561 85A 0.458484 86A 0.467972 87A 0.471704 88A 0.482014 89A 0.492030 90A 0.492925 91A 0.497506 92A 0.505729 93A 0.517638 94A 0.524876 95A 0.533520 96A 0.545763 97A 0.551011 98A 0.555236 99A 0.562661 100A 0.570181 101A 0.581379 102A 0.589088 103A 0.592917 104A 0.603257 105A 0.611784 106A 0.619242 107A 0.647635 108A 0.663110 109A 0.678166 110A 0.684752 111A 0.698004 112A 0.702941 113A 0.721776 114A 0.732618 115A 0.744430 116A 0.757205 117A 0.766409 118A 0.770610 119A 0.796941 120A 0.805926 121A 0.817216 122A 0.833764 123A 0.853628 124A 0.859273 125A 0.876371 126A 0.900584 127A 0.905874 128A 0.908635 129A 0.927003 130A 0.936153 131A 0.948692 132A 0.953327 133A 0.964676 134A 0.990862 135A 1.007391 136A 1.017639 137A 1.034127 138A 1.050434 139A 1.082984 140A 1.088011 141A 1.100102 142A 1.105508 143A 1.114570 144A 1.128207 145A 1.144659 146A 1.159060 147A 1.171209 148A 1.183931 149A 1.190933 150A 1.203872 151A 1.227937 152A 1.247114 153A 1.254761 154A 1.273143 155A 1.285851 156A 1.290713 157A 1.306700 158A 1.321541 159A 1.336352 160A 1.345907 161A 1.364011 162A 1.374031 163A 1.382685 164A 1.390520 165A 1.430374 166A 1.451729 167A 1.456890 168A 1.461267 169A 1.480572 170A 1.495471 171A 1.521648 172A 1.536370 173A 1.555514 174A 1.578476 175A 1.590495 176A 1.601083 177A 1.619132 178A 1.640086 179A 1.655162 180A 1.667311 181A 1.684542 182A 1.720802 183A 1.724249 184A 1.753871 185A 1.764968 186A 1.770680 187A 1.774843 188A 1.803521 189A 1.826520 190A 1.847424 191A 1.860162 192A 1.876538 193A 1.884804 194A 1.935562 195A 1.956838 196A 1.959798 197A 2.004654 198A 2.053572 199A 2.069544 200A 2.082379 201A 2.096643 202A 2.118089 203A 2.135629 204A 2.150104 205A 2.154694 206A 2.164343 207A 2.194260 208A 2.218870 209A 2.253129 210A 2.342472 211A 2.374268 212A 2.419685 213A 2.476162 214A 2.569313 215A 2.602581 216A 2.644407 217A 2.688521 218A 2.777288 219A 2.820066 220A 2.871520 221A 2.894702 222A 2.926484 223A 2.958558 224A 2.991612 225A 3.035628 226A 3.054696 227A 3.073423 228A 3.103507 229A 3.121771 230A 3.125155 231A 3.176572 232A 3.192908 233A 3.215384 234A 3.238595 235A 3.264211 236A 3.297911 237A 3.307393 238A 3.337100 239A 3.365988 240A 3.374004 241A 3.379649 242A 3.407897 243A 3.436100 244A 3.439256 245A 3.455693 246A 3.479349 247A 3.489396 248A 3.491781 249A 3.507370 250A 3.535242 251A 3.548976 252A 3.558232 253A 3.591067 254A 3.612061 255A 3.627679 256A 3.640701 257A 3.647240 258A 3.673079 259A 3.688037 260A 3.712372 261A 3.726604 262A 3.732129 263A 3.750938 264A 3.762482 265A 3.780388 266A 3.799022 267A 3.803417 268A 3.826974 269A 3.845985 270A 3.854005 271A 3.891445 272A 3.917960 273A 3.940723 274A 3.995145 275A 4.016531 276A 4.029360 277A 4.064235 278A 4.080588 279A 4.091158 280A 4.152696 281A 4.171649 282A 4.191409 283A 4.206430 284A 4.225523 285A 4.284726 286A 4.294166 287A 4.314022 288A 4.327717 289A 4.357650 290A 4.360123 291A 4.370050 292A 4.377318 293A 4.391437 294A 4.416147 295A 4.455281 296A 4.459044 297A 4.479350 298A 4.516813 299A 4.536030 300A 4.553003 301A 4.567986 302A 4.579177 303A 4.595320 304A 4.601253 305A 4.629824 306A 4.660619 307A 4.707141 308A 4.717597 309A 4.752088 310A 4.761947 311A 4.783381 312A 4.817477 313A 4.876389 314A 4.968576 315A 5.022738 316A 5.056987 317A 5.092345 318A 5.126871 319A 5.144861 320A 5.152795 321A 5.173001 322A 5.185162 323A 5.193532 324A 5.207094 325A 5.266585 326A 5.293638 327A 5.308475 328A 5.329069 329A 5.350610 330A 5.399167 331A 5.419031 332A 5.426647 333A 5.494474 334A 5.524097 335A 5.554978 336A 5.580876 337A 5.615289 338A 5.648947 339A 5.679941 340A 5.710628 341A 5.731278 342A 5.758689 343A 5.794924 344A 5.803926 345A 5.842573 346A 5.911693 347A 5.927093 348A 5.964960 349A 5.985354 350A 6.007891 351A 6.034292 352A 6.057744 353A 6.130598 354A 6.167295 355A 6.171555 356A 6.205586 357A 6.238341 358A 6.272871 359A 6.316038 360A 6.363090 361A 6.487665 362A 6.598586 363A 6.756476 364A 6.894570 365A 6.975223 366A 7.145596 367A 7.210398 368A 7.289206 369A 7.326049 370A 7.474060 371A 24.592280 372A 24.873914 373A 34.197104 374A 34.290404 375A 34.688957 376A 35.498736 377A 35.547983 378A 35.886551 379A 44.003839 380A 118.915018 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.35506840021674 => Energetics <= Nuclear Repulsion Energy = 372.2681572085402308 One-Electron Energy = -1588.8869411918833521 Two-Electron Energy = 676.2637155831263271 Total Energy = -540.3550684002167372 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 103.9349 Electronic Dipole Moment: [e a0] X: -30.6850 Y: -82.6226 Z: -107.5584 Dipole Moment: [e a0] X: -0.9807 Y: -2.1401 Z: -3.6235 Total: 4.3210 Dipole Moment: [D] X: -2.4927 Y: -5.4395 Z: -9.2099 Total: 10.9829 *** tstop() called on g1 at Wed Mar 13 12:43:11 2019 Module time: user time = 130.69 seconds = 2.18 minutes system time = 1.20 seconds = 0.02 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 1152.20 seconds = 19.20 minutes system time = 11.54 seconds = 0.19 minutes total time = 376 seconds = 6.27 minutes *** tstart() called on g1 *** at Wed Mar 13 12:43:11 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.3550684002167372 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4758907814723830 [Eh] Opposite-Spin Energy = -1.2202186582408570 [Eh] Correlation Energy = -1.6961094397132399 [Eh] Total Energy = -542.0511778399300056 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1586302604907943 [Eh] SCS Opposite-Spin Energy = -1.4642623898890283 [Eh] SCS Correlation Energy = -1.6228926503798227 [Eh] SCS Total Energy = -541.9779610505966048 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:43:16 2019 Module time: user time = 14.11 seconds = 0.24 minutes system time = 0.47 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1166.31 seconds = 19.44 minutes system time = 12.01 seconds = 0.20 minutes total time = 381 seconds = 6.35 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.05117783993001) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.056153109621 0.000000000000 0.000000000000 2 -542.051177839930 3.122028996121 3.122028996121 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.2 3.122029 Molecule: Setting geometry variable R to 2.300000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:43:16 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12857 B = 0.01423 C = 0.01377 [cm^-1] Rotational constants: A = 3854.49950 B = 426.61078 C = 412.89380 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5104697369E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97062196242658 -3.09706e+01 2.17663e-01 @DF-RHF iter 1: -176.45768998071523 -1.45487e+02 2.12626e-01 @DF-RHF iter 2: -289.89223989340712 -1.13435e+02 1.21483e-01 DIIS @DF-RHF iter 3: -295.16955383383862 -5.27731e+00 2.58489e-02 DIIS @DF-RHF iter 4: -296.66863756841144 -1.49908e+00 6.48790e-03 DIIS @DF-RHF iter 5: -296.72549936656964 -5.68618e-02 1.16434e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72888977160073 -3.39041e-03 2.34859e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72889526783189 -5.49623e-06 6.64083e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72889526788003 -4.81464e-11 5.71269e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.443166 2A -5.291805 3A -5.291394 4A -5.291355 5A -1.985319 6A -1.985199 7A -1.985165 8A -1.984773 9A -1.984768 10A -0.588611 11A -0.109354 12A -0.109309 13A -0.108858 Virtual: 14A 0.215731 15A 0.282137 16A 0.313821 17A 0.348697 18A 0.359205 19A 0.376022 20A 0.424227 21A 0.449678 22A 0.473440 23A 0.521806 24A 0.582918 25A 0.593314 26A 0.628722 27A 0.646907 28A 0.662602 29A 0.701860 30A 0.723966 31A 0.746824 32A 0.759831 33A 0.796298 34A 0.809712 35A 0.842522 36A 0.849703 37A 0.876064 38A 0.900783 39A 0.905277 40A 0.941320 41A 0.969071 42A 0.996037 43A 1.022008 44A 1.069364 45A 1.095963 46A 1.158075 47A 1.237917 48A 1.251920 49A 1.281964 50A 1.323978 51A 1.405039 52A 1.433806 53A 1.642065 54A 1.718234 55A 1.796487 56A 1.871880 57A 1.898218 58A 1.929837 59A 1.976992 60A 2.060368 61A 2.068700 62A 2.159520 63A 2.187839 64A 2.221236 65A 2.247715 66A 2.268100 67A 2.282507 68A 2.297254 69A 2.314568 70A 2.364060 71A 2.393828 72A 2.433356 73A 2.460932 74A 2.475215 75A 2.509717 76A 2.539994 77A 2.550540 78A 2.570693 79A 2.654174 80A 2.741244 81A 2.779411 82A 2.827309 83A 2.869279 84A 2.974955 85A 3.007608 86A 3.056534 87A 3.106947 88A 3.115252 89A 3.209684 90A 3.213598 91A 3.263645 92A 3.289376 93A 3.363775 94A 3.395450 95A 3.442978 96A 3.501621 97A 3.567835 98A 3.573015 99A 3.662342 100A 3.726355 101A 4.030223 102A 4.080603 103A 4.111269 104A 4.163589 105A 4.199422 106A 4.245780 107A 4.358848 108A 4.421235 109A 4.454625 110A 4.486447 111A 4.522940 112A 4.542021 113A 4.560101 114A 4.630281 115A 4.773478 116A 4.941091 117A 5.072802 118A 5.145578 119A 5.214689 120A 5.290310 121A 5.322461 122A 5.568881 123A 5.976712 124A 6.333601 125A 6.375580 126A 6.476351 127A 6.503253 128A 19.506794 129A 19.529136 130A 19.629267 131A 19.796008 132A 19.877736 133A 26.836048 134A 26.987788 135A 27.158844 136A 56.807698 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72889526788003 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1396351902525339 Two-Electron Energy = 228.4107399223725281 Total Energy = -296.7288952678800342 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12857 B = 0.01423 C = 0.01377 [cm^-1] Rotational constants: A = 3854.49950 B = 426.61078 C = 412.89380 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2132898475E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73337574958776 -2.96733e+02 7.58218e-04 @DF-RHF iter 1: -296.74256166345202 -9.18591e-03 1.05845e-04 @DF-RHF iter 2: -296.74345240010518 -8.90737e-04 3.52349e-05 DIIS @DF-RHF iter 3: -296.74357893350498 -1.26533e-04 1.12483e-05 DIIS @DF-RHF iter 4: -296.74358449080984 -5.55730e-06 3.46704e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358532875459 -8.37945e-07 3.20529e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358532875527 -6.82121e-13 3.01384e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464657 2A -5.312840 3A -5.312838 4A -5.312838 5A -2.006735 6A -2.006734 7A -2.006734 8A -2.006731 9A -2.006730 10A -0.607689 11A -0.126069 12A -0.126065 13A -0.126041 Virtual: 14A 0.144306 15A 0.163195 16A 0.173210 17A 0.175799 18A 0.193947 19A 0.209487 20A 0.224070 21A 0.238368 22A 0.247738 23A 0.270653 24A 0.282730 25A 0.288681 26A 0.304844 27A 0.310346 28A 0.316677 29A 0.337967 30A 0.346851 31A 0.354574 32A 0.357264 33A 0.366979 34A 0.373567 35A 0.380770 36A 0.393090 37A 0.403933 38A 0.409619 39A 0.413543 40A 0.415523 41A 0.422640 42A 0.430833 43A 0.444455 44A 0.448682 45A 0.461835 46A 0.469682 47A 0.475467 48A 0.488747 49A 0.493506 50A 0.500262 51A 0.506242 52A 0.517755 53A 0.528691 54A 0.531665 55A 0.541047 56A 0.550915 57A 0.555804 58A 0.566705 59A 0.568550 60A 0.579923 61A 0.589623 62A 0.599512 63A 0.605462 64A 0.612873 65A 0.615979 66A 0.631211 67A 0.631472 68A 0.637208 69A 0.663190 70A 0.666606 71A 0.674012 72A 0.685278 73A 0.696602 74A 0.706100 75A 0.711670 76A 0.724636 77A 0.729766 78A 0.742030 79A 0.746549 80A 0.758963 81A 0.769283 82A 0.789404 83A 0.799021 84A 0.811404 85A 0.817282 86A 0.839905 87A 0.844782 88A 0.861454 89A 0.867384 90A 0.878269 91A 0.890033 92A 0.895960 93A 0.916228 94A 0.925467 95A 0.932422 96A 0.935213 97A 0.955374 98A 0.970513 99A 0.975894 100A 0.992996 101A 1.002934 102A 1.016070 103A 1.034288 104A 1.047847 105A 1.068848 106A 1.080505 107A 1.094311 108A 1.103153 109A 1.127603 110A 1.139978 111A 1.168789 112A 1.170207 113A 1.192242 114A 1.234600 115A 1.259606 116A 1.299040 117A 1.351275 118A 1.369899 119A 1.375815 120A 1.396116 121A 1.403818 122A 1.432396 123A 1.434637 124A 1.444242 125A 1.456618 126A 1.473356 127A 1.482462 128A 1.489129 129A 1.511105 130A 1.513721 131A 1.523303 132A 1.539972 133A 1.542515 134A 1.567975 135A 1.571015 136A 1.590910 137A 1.603392 138A 1.640165 139A 1.650901 140A 1.658583 141A 1.661909 142A 1.676278 143A 1.680232 144A 1.704194 145A 1.725441 146A 1.728341 147A 1.739737 148A 1.744890 149A 1.759202 150A 1.760759 151A 1.776940 152A 1.791903 153A 1.802041 154A 1.816386 155A 1.826291 156A 1.841661 157A 1.859158 158A 1.875194 159A 1.894691 160A 1.898277 161A 1.916701 162A 1.929812 163A 1.957886 164A 1.969293 165A 1.981382 166A 1.997052 167A 2.014332 168A 2.027938 169A 2.066823 170A 2.084211 171A 2.094441 172A 2.100298 173A 2.101613 174A 2.114818 175A 2.140280 176A 2.176880 177A 2.185527 178A 2.214411 179A 2.235109 180A 2.256790 181A 2.283743 182A 2.303010 183A 2.307424 184A 2.340042 185A 2.368112 186A 2.396243 187A 2.463774 188A 2.518979 189A 2.550970 190A 2.565864 191A 2.595313 192A 2.620544 193A 2.642844 194A 2.672379 195A 2.743493 196A 2.778972 197A 2.789701 198A 2.870918 199A 2.905094 200A 2.956222 201A 3.019226 202A 3.083605 203A 3.207382 204A 3.273738 205A 3.280013 206A 3.398992 207A 3.426321 208A 3.629683 209A 3.665657 210A 3.751403 211A 3.779046 212A 3.780224 213A 3.807293 214A 3.827174 215A 3.835134 216A 3.864801 217A 3.874905 218A 3.891718 219A 3.924529 220A 3.963536 221A 3.991861 222A 4.004361 223A 4.022120 224A 4.039079 225A 4.069673 226A 4.085671 227A 4.116859 228A 4.142979 229A 4.156826 230A 4.184270 231A 4.190470 232A 4.207783 233A 4.229605 234A 4.276194 235A 4.333719 236A 4.335587 237A 4.349690 238A 4.361018 239A 4.378985 240A 4.432223 241A 4.494194 242A 4.503089 243A 4.527997 244A 4.536290 245A 4.545014 246A 4.558891 247A 4.588835 248A 4.651886 249A 4.671335 250A 4.708746 251A 4.739008 252A 4.756502 253A 4.773519 254A 4.805226 255A 4.817835 256A 4.821583 257A 4.840111 258A 4.851397 259A 4.867891 260A 4.878256 261A 4.888604 262A 4.910334 263A 4.937069 264A 4.951810 265A 4.959461 266A 4.962647 267A 4.975103 268A 4.994820 269A 5.005994 270A 5.009587 271A 5.021461 272A 5.037012 273A 5.046528 274A 5.057340 275A 5.086657 276A 5.089326 277A 5.116605 278A 5.125363 279A 5.142991 280A 5.150058 281A 5.188606 282A 5.199967 283A 5.204226 284A 5.218240 285A 5.247150 286A 5.271577 287A 5.318344 288A 5.342840 289A 5.360898 290A 5.398778 291A 5.407243 292A 5.414453 293A 5.469406 294A 5.523550 295A 5.558772 296A 5.567548 297A 5.606111 298A 5.620826 299A 5.661818 300A 5.685661 301A 5.727142 302A 5.796695 303A 5.881893 304A 5.947534 305A 5.975245 306A 6.016288 307A 6.050850 308A 6.060570 309A 6.172086 310A 6.190806 311A 6.287722 312A 6.316456 313A 6.343462 314A 6.437007 315A 6.459587 316A 6.512663 317A 6.585174 318A 6.587137 319A 6.600844 320A 6.644769 321A 6.695493 322A 6.722469 323A 6.753764 324A 6.874840 325A 6.886650 326A 6.925573 327A 6.939737 328A 7.028874 329A 7.097606 330A 7.161948 331A 7.197667 332A 7.243594 333A 7.390028 334A 7.435283 335A 7.458994 336A 7.495605 337A 7.521321 338A 7.562324 339A 7.570903 340A 7.610143 341A 7.703913 342A 7.727283 343A 7.773514 344A 7.794494 345A 7.903102 346A 7.974917 347A 7.986012 348A 8.051251 349A 8.068684 350A 8.168398 351A 8.233373 352A 8.299366 353A 8.447649 354A 8.487621 355A 8.817066 356A 8.850589 357A 8.943875 358A 8.966812 359A 9.058237 360A 9.551193 361A 9.583212 362A 9.645533 363A 9.694308 364A 9.942539 365A 10.027994 366A 11.559776 367A 11.807283 368A 15.061622 369A 15.145190 370A 15.467212 371A 35.618213 372A 35.662337 373A 35.992856 374A 44.105716 375A 67.511262 376A 67.652393 377A 94.830577 378A 94.942917 379A 95.352189 380A 119.043225 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358532875527 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6417683451745688 Two-Electron Energy = 227.8981830164193525 Total Energy = -296.7435853287552163 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 108.6593 Electronic Dipole Moment: [e a0] X: -30.8926 Y: -83.7025 Z: -113.0043 Dipole Moment: [e a0] X: -1.1883 Y: -3.2200 Z: -4.3451 Total: 5.5371 Dipole Moment: [D] X: -3.0204 Y: -8.1844 Z: -11.0440 Total: 14.0740 *** tstop() called on g1 at Wed Mar 13 12:43:49 2019 Module time: user time = 92.44 seconds = 1.54 minutes system time = 0.53 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 1259.16 seconds = 20.99 minutes system time = 12.54 seconds = 0.21 minutes total time = 414 seconds = 6.90 minutes *** tstart() called on g1 *** at Wed Mar 13 12:43:49 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435853287552732 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2140502134003171 [Eh] Opposite-Spin Energy = -0.3878094424073352 [Eh] Correlation Energy = -0.6018596558076522 [Eh] Total Energy = -297.3454449845629028 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0713500711334390 [Eh] SCS Opposite-Spin Energy = -0.4653713308888022 [Eh] SCS Correlation Energy = -0.5367214020222412 [Eh] SCS Total Energy = -297.2803067307775109 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:43:52 2019 Module time: user time = 9.74 seconds = 0.16 minutes system time = 0.28 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1268.90 seconds = 21.15 minutes system time = 12.82 seconds = 0.21 minutes total time = 417 seconds = 6.95 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34544498456290) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:43:52 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12857 B = 0.01423 C = 0.01377 [cm^-1] Rotational constants: A = 3854.49950 B = 426.61078 C = 412.89380 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5104697369E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.08520567566768 -2.41085e+02 6.54505e-02 @DF-RHF iter 1: -243.23013393669018 -2.14493e+00 8.13228e-03 @DF-RHF iter 2: -243.36156547466777 -1.31432e-01 3.35021e-03 DIIS @DF-RHF iter 3: -243.38566688268122 -2.41014e-02 7.95184e-04 DIIS @DF-RHF iter 4: -243.38794216532318 -2.27528e-03 1.99093e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38811803591233 -1.75871e-04 6.40308e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38811803774732 -1.83499e-09 3.54597e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794682 2A -15.792994 3A -15.792143 4A -11.601590 5A -11.447937 6A -1.525936 7A -1.390339 8A -1.376135 9A -1.136532 10A -1.038370 11A -0.980457 12A -0.940905 13A -0.865637 14A -0.861927 15A -0.828378 16A -0.801778 17A -0.747107 18A -0.728311 19A -0.624013 20A -0.594730 Virtual: 21A -0.018928 22A 0.002708 23A 0.020454 24A 0.025441 25A 0.048740 26A 0.063014 27A 0.081103 28A 0.107918 29A 0.115699 30A 0.119481 31A 0.141438 32A 0.156629 33A 0.186015 34A 0.205796 35A 0.278738 36A 0.321642 37A 0.325950 38A 0.382814 39A 0.482069 40A 0.498775 41A 0.519359 42A 0.543992 43A 0.562982 44A 0.576375 45A 0.654188 46A 0.694706 47A 0.702042 48A 0.721957 49A 0.722618 50A 0.740752 51A 0.762720 52A 0.775572 53A 0.808110 54A 0.812254 55A 0.862487 56A 0.879333 57A 0.891714 58A 0.903957 59A 0.914020 60A 0.936130 61A 0.951770 62A 0.964066 63A 0.989437 64A 1.045324 65A 1.053606 66A 1.071709 67A 1.123218 68A 1.145011 69A 1.176435 70A 1.244132 71A 1.266832 72A 1.304735 73A 1.331341 74A 1.379080 75A 1.406094 76A 1.413948 77A 1.512148 78A 1.513161 79A 1.528524 80A 1.587341 81A 1.618550 82A 1.674093 83A 1.760150 84A 1.817318 85A 1.863577 86A 1.889163 87A 1.923905 88A 1.935308 89A 1.966904 90A 1.986986 91A 2.011905 92A 2.026848 93A 2.072620 94A 2.085651 95A 2.106734 96A 2.124393 97A 2.174926 98A 2.272604 99A 2.341543 100A 2.421796 101A 2.424248 102A 2.442428 103A 2.506254 104A 2.562404 105A 2.616484 106A 2.632846 107A 2.654419 108A 2.687128 109A 2.778312 110A 2.801579 111A 2.927209 112A 2.973846 113A 3.070211 114A 3.115277 115A 3.145218 116A 3.178106 117A 3.203007 118A 3.267487 119A 3.351970 120A 3.390852 121A 3.419103 122A 3.813343 123A 3.880221 124A 7.721945 125A 7.739541 126A 7.861429 127A 9.242708 128A 10.130692 129A 10.148620 130A 10.178632 131A 10.304224 132A 10.424629 133A 54.049552 134A 54.115647 135A 54.634919 136A 128.561357 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38811803774732 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9224984000221639 Two-Electron Energy = 266.0913484779475198 Total Energy = -243.3881180377472901 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12857 B = 0.01423 C = 0.01377 [cm^-1] Rotational constants: A = 3854.49950 B = 426.61078 C = 412.89380 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2132898475E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52225153049883 -2.43522e+02 1.00295e-02 @DF-RHF iter 1: -243.66211940862172 -1.39868e-01 3.14493e-04 @DF-RHF iter 2: -243.66296717545382 -8.47767e-04 5.49984e-05 DIIS @DF-RHF iter 3: -243.66302313103853 -5.59556e-05 2.04027e-05 DIIS @DF-RHF iter 4: -243.66303179601408 -8.66498e-06 4.75435e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66303256655482 -7.70541e-07 9.07374e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66303256655499 -1.70530e-13 4.24035e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789326 2A -15.789240 3A -15.786026 4A -11.595368 5A -11.440012 6A -1.534886 7A -1.400184 8A -1.386751 9A -1.142784 10A -1.041742 11A -0.976642 12A -0.937881 13A -0.861457 14A -0.858562 15A -0.826049 16A -0.797373 17A -0.745351 18A -0.727078 19A -0.621946 20A -0.592635 Virtual: 21A -0.082800 22A -0.066700 23A -0.061944 24A -0.053226 25A -0.029636 26A -0.022722 27A -0.018321 28A -0.008809 29A -0.006378 30A -0.001703 31A 0.022040 32A 0.034417 33A 0.038675 34A 0.047892 35A 0.056326 36A 0.057972 37A 0.068010 38A 0.071974 39A 0.085055 40A 0.087644 41A 0.094957 42A 0.100643 43A 0.107229 44A 0.120876 45A 0.123499 46A 0.131321 47A 0.144574 48A 0.156811 49A 0.164312 50A 0.168929 51A 0.172425 52A 0.184059 53A 0.186615 54A 0.198283 55A 0.199534 56A 0.207492 57A 0.211363 58A 0.217846 59A 0.222702 60A 0.225309 61A 0.235848 62A 0.243938 63A 0.254407 64A 0.261876 65A 0.264411 66A 0.275990 67A 0.284125 68A 0.292867 69A 0.296882 70A 0.304215 71A 0.309243 72A 0.318954 73A 0.320340 74A 0.330209 75A 0.337934 76A 0.346427 77A 0.349703 78A 0.357823 79A 0.363035 80A 0.375426 81A 0.378962 82A 0.400434 83A 0.405332 84A 0.409588 85A 0.420166 86A 0.431927 87A 0.435611 88A 0.439485 89A 0.451157 90A 0.459691 91A 0.468764 92A 0.481321 93A 0.498759 94A 0.517972 95A 0.521443 96A 0.526302 97A 0.552066 98A 0.555986 99A 0.565568 100A 0.574704 101A 0.581115 102A 0.606297 103A 0.625161 104A 0.628089 105A 0.641824 106A 0.647869 107A 0.660763 108A 0.676456 109A 0.693258 110A 0.703996 111A 0.714939 112A 0.720842 113A 0.739828 114A 0.740754 115A 0.755339 116A 0.764378 117A 0.777706 118A 0.779662 119A 0.785666 120A 0.805408 121A 0.812462 122A 0.826945 123A 0.831345 124A 0.854106 125A 0.866894 126A 0.893547 127A 0.903492 128A 0.912507 129A 0.931242 130A 0.957260 131A 0.969900 132A 0.977341 133A 0.988313 134A 1.022445 135A 1.033323 136A 1.038850 137A 1.068939 138A 1.073818 139A 1.087884 140A 1.105621 141A 1.111035 142A 1.134386 143A 1.154983 144A 1.163503 145A 1.185833 146A 1.196618 147A 1.215831 148A 1.239146 149A 1.246746 150A 1.266458 151A 1.293622 152A 1.303200 153A 1.314169 154A 1.323739 155A 1.329253 156A 1.367243 157A 1.385555 158A 1.393905 159A 1.422314 160A 1.441168 161A 1.460991 162A 1.464105 163A 1.487820 164A 1.507958 165A 1.533924 166A 1.556251 167A 1.578035 168A 1.610067 169A 1.621933 170A 1.643384 171A 1.654289 172A 1.667261 173A 1.723808 174A 1.734366 175A 1.747420 176A 1.801618 177A 1.851806 178A 1.867845 179A 1.896455 180A 1.900146 181A 1.906444 182A 1.926675 183A 1.941942 184A 1.955437 185A 1.963968 186A 1.984135 187A 2.000111 188A 2.011118 189A 2.037095 190A 2.058126 191A 2.088971 192A 2.094168 193A 2.131390 194A 2.168319 195A 2.203367 196A 2.220139 197A 2.243191 198A 2.249617 199A 2.280283 200A 2.322407 201A 2.331268 202A 2.356914 203A 2.378197 204A 2.409799 205A 2.444852 206A 2.483564 207A 2.545496 208A 2.586733 209A 2.642197 210A 2.686917 211A 2.749154 212A 2.771336 213A 2.813492 214A 2.824277 215A 2.859135 216A 2.909206 217A 2.921565 218A 2.953098 219A 2.969400 220A 2.984195 221A 3.001419 222A 3.032980 223A 3.056994 224A 3.070991 225A 3.093958 226A 3.132621 227A 3.162008 228A 3.174164 229A 3.198955 230A 3.232993 231A 3.236943 232A 3.245462 233A 3.272176 234A 3.300917 235A 3.304426 236A 3.318380 237A 3.345476 238A 3.354593 239A 3.374147 240A 3.390267 241A 3.412257 242A 3.427101 243A 3.447926 244A 3.469333 245A 3.493214 246A 3.506958 247A 3.558620 248A 3.575760 249A 3.578237 250A 3.602545 251A 3.642270 252A 3.654150 253A 3.669414 254A 3.675750 255A 3.704021 256A 3.710687 257A 3.766166 258A 3.776609 259A 3.823527 260A 3.853402 261A 3.884385 262A 3.936293 263A 3.943553 264A 3.951098 265A 4.033658 266A 4.036345 267A 4.056062 268A 4.063577 269A 4.121559 270A 4.141821 271A 4.153186 272A 4.166581 273A 4.204413 274A 4.223437 275A 4.223968 276A 4.234620 277A 4.251270 278A 4.253168 279A 4.294285 280A 4.310383 281A 4.318804 282A 4.331052 283A 4.374168 284A 4.380664 285A 4.405426 286A 4.439816 287A 4.444689 288A 4.461840 289A 4.467275 290A 4.513447 291A 4.551401 292A 4.569589 293A 4.582510 294A 4.606511 295A 4.616598 296A 4.643811 297A 4.684470 298A 4.730304 299A 4.842121 300A 4.878415 301A 4.921705 302A 4.948680 303A 4.979954 304A 4.992676 305A 4.997160 306A 5.013476 307A 5.027801 308A 5.041524 309A 5.053915 310A 5.101850 311A 5.141813 312A 5.173618 313A 5.211727 314A 5.250857 315A 5.276863 316A 5.283587 317A 5.344621 318A 5.389351 319A 5.407738 320A 5.428530 321A 5.475836 322A 5.504951 323A 5.531523 324A 5.580642 325A 5.584058 326A 5.606398 327A 5.639091 328A 5.653181 329A 5.692445 330A 5.758587 331A 5.780854 332A 5.817155 333A 5.849920 334A 5.864701 335A 5.891646 336A 5.900396 337A 5.969772 338A 6.013666 339A 6.018850 340A 6.049040 341A 6.087937 342A 6.122275 343A 6.164507 344A 6.198405 345A 6.328441 346A 6.447462 347A 6.604739 348A 6.742544 349A 6.821519 350A 6.988702 351A 7.056765 352A 7.136736 353A 7.171569 354A 7.320250 355A 10.072268 356A 10.073180 357A 10.088051 358A 10.114706 359A 10.123054 360A 10.147109 361A 10.188815 362A 10.236848 363A 10.343586 364A 10.692288 365A 12.579102 366A 12.593048 367A 12.693677 368A 12.713372 369A 12.798294 370A 17.245232 371A 24.429253 372A 24.746952 373A 34.040804 374A 34.124033 375A 34.528595 376A 84.125205 377A 84.177032 378A 84.556380 379A 88.504640 380A 289.177967 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66303256655499 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5095452298952523 Two-Electron Energy = 266.4034807790129094 Total Energy = -243.6630325665549890 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0110 Y: 0.5654 Z: 0.0131 Dipole Moment: [e a0] X: 0.0110 Y: 0.5654 Z: 0.0131 Total: 0.5656 Dipole Moment: [D] X: 0.0281 Y: 1.4370 Z: 0.0333 Total: 1.4377 *** tstop() called on g1 at Wed Mar 13 12:44:24 2019 Module time: user time = 103.31 seconds = 1.72 minutes system time = 0.78 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 1372.22 seconds = 22.87 minutes system time = 13.60 seconds = 0.23 minutes total time = 449 seconds = 7.48 minutes *** tstart() called on g1 *** at Wed Mar 13 12:44:24 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6630325665549890 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394575631809300 [Eh] Opposite-Spin Energy = -0.8074120056171147 [Eh] Correlation Energy = -1.0468695687980447 [Eh] Total Energy = -244.7099021353530475 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798191877269767 [Eh] SCS Opposite-Spin Energy = -0.9688944067405376 [Eh] SCS Correlation Energy = -1.0487135944675143 [Eh] SCS Total Energy = -244.7117461610224893 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:44:28 2019 Module time: user time = 10.90 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1383.12 seconds = 23.05 minutes system time = 13.95 seconds = 0.23 minutes total time = 453 seconds = 7.55 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.70990213535305) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:44:28 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12857 B = 0.01423 C = 0.01377 [cm^-1] Rotational constants: A = 3854.49950 B = 426.61078 C = 412.89380 [MHz] Nuclear repulsion = 367.318371530585750 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5104697369E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.46667475486527 -2.88467e+02 2.19256e-01 @DF-RHF iter 1: -436.00681306680383 -1.47540e+02 1.95268e-01 @DF-RHF iter 2: -441.98168478777040 -5.97487e+00 1.65563e-01 DIIS @DF-RHF iter 3: -490.56664645174220 -4.85850e+01 1.03070e-01 DIIS @DF-RHF iter 4: -469.03978208476298 2.15269e+01 1.08834e-01 DIIS @DF-RHF iter 5: -539.64323374124808 -7.06035e+01 1.29411e-02 DIIS @DF-RHF iter 6: -540.00373252717952 -3.60499e-01 6.03199e-03 DIIS @DF-RHF iter 7: -540.07950197265075 -7.57694e-02 2.35506e-03 SOSCF, nmicro = 11 @DF-RHF iter 8: -540.09987589853495 -2.03739e-02 1.79792e-04 SOSCF, nmicro = 11 @DF-RHF iter 9: -540.10010035348876 -2.24455e-04 3.89752e-06 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.10010044746980 -9.39810e-08 1.81661e-09 SOSCF, nmicro = 11 @DF-RHF iter 11: -540.10010044747003 -2.27374e-13 9.99259e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.635527 2A -15.635360 3A -15.610225 4A -11.434431 5A -11.320470 6A -7.576872 7A -5.426778 8A -5.425147 9A -5.424503 10A -2.121752 11A -2.120769 12A -2.120075 13A -2.118881 14A -2.118873 15A -1.367754 16A -1.236669 17A -1.219909 18A -0.996843 19A -0.885551 20A -0.823842 21A -0.785578 22A -0.770975 23A -0.710745 24A -0.702848 25A -0.669813 26A -0.656848 27A -0.599731 28A -0.596146 29A -0.476979 30A -0.450486 31A -0.256099 32A -0.255947 33A -0.187291 Virtual: 34A 0.129173 35A 0.150880 36A 0.163420 37A 0.171582 38A 0.200389 39A 0.213442 40A 0.235290 41A 0.242633 42A 0.254167 43A 0.315840 44A 0.403264 45A 0.459906 46A 0.471878 47A 0.521780 48A 0.546351 49A 0.604816 50A 0.615186 51A 0.630528 52A 0.646343 53A 0.659375 54A 0.669446 55A 0.684100 56A 0.709360 57A 0.715779 58A 0.735424 59A 0.759490 60A 0.779952 61A 0.794584 62A 0.825155 63A 0.839628 64A 0.851615 65A 0.872021 66A 0.874390 67A 0.893959 68A 0.922661 69A 0.952203 70A 1.013488 71A 1.032707 72A 1.042643 73A 1.062301 74A 1.084349 75A 1.114529 76A 1.154701 77A 1.259489 78A 1.276961 79A 1.361036 80A 1.382850 81A 1.450968 82A 1.461072 83A 1.516357 84A 1.553053 85A 1.560719 86A 1.594836 87A 1.645084 88A 1.649319 89A 1.686782 90A 1.741151 91A 1.812168 92A 1.903150 93A 1.967727 94A 1.995746 95A 2.024929 96A 2.066990 97A 2.076505 98A 2.109704 99A 2.128716 100A 2.163280 101A 2.173799 102A 2.208703 103A 2.223272 104A 2.255015 105A 2.273063 106A 2.319246 107A 2.422746 108A 2.478378 109A 2.557340 110A 2.581170 111A 2.591172 112A 2.649269 113A 2.711229 114A 2.772915 115A 2.784506 116A 2.812260 117A 2.843893 118A 2.925528 119A 2.934179 120A 3.077504 121A 3.132100 122A 3.207103 123A 3.251499 124A 3.283651 125A 3.333636 126A 3.364094 127A 3.422755 128A 3.510659 129A 3.549170 130A 3.571928 131A 3.973454 132A 4.040075 133A 19.373227 134A 19.411026 135A 19.708348 136A 56.675989 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.10010044747003 => Energetics <= Nuclear Repulsion Energy = 367.3183715305857504 One-Electron Energy = -1579.3575107063318228 Two-Electron Energy = 671.9390387282761594 Total Energy = -540.1001004474700267 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12857 B = 0.01423 C = 0.01377 [cm^-1] Rotational constants: A = 3854.49950 B = 426.61078 C = 412.89380 [MHz] Nuclear repulsion = 367.318371530585750 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2132898475E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.23926651082593 -5.40239e+02 1.01037e-02 @DF-RHF iter 1: -540.39373105191862 -1.54465e-01 3.42476e-04 @DF-RHF iter 2: -540.39570555359467 -1.97450e-03 8.72652e-05 DIIS @DF-RHF iter 3: -540.39593248285087 -2.26929e-04 4.43826e-05 DIIS @DF-RHF iter 4: -540.39598473727028 -5.22544e-05 1.39298e-05 SOSCF, nmicro = 12 @DF-RHF iter 5: -540.39600032588260 -1.55886e-05 7.47386e-08 SOSCF, nmicro = 11 @DF-RHF iter 6: -540.39600032604164 -1.59048e-10 6.41250e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.636911 2A -15.635522 3A -15.613649 4A -11.435263 5A -11.314618 6A -7.599613 7A -5.449096 8A -5.447537 9A -5.447173 10A -2.144366 11A -2.143166 12A -2.142725 13A -2.141535 14A -2.141532 15A -1.382851 16A -1.251862 17A -1.236360 18A -1.006737 19A -0.893711 20A -0.825487 21A -0.790283 22A -0.783431 23A -0.711629 24A -0.704942 25A -0.673262 26A -0.656182 27A -0.600404 28A -0.599690 29A -0.481219 30A -0.453146 31A -0.273720 32A -0.273294 33A -0.201362 Virtual: 34A 0.040365 35A 0.057038 36A 0.059915 37A 0.085301 38A 0.086739 39A 0.092886 40A 0.096348 41A 0.112281 42A 0.119034 43A 0.131850 44A 0.147430 45A 0.152920 46A 0.159831 47A 0.166675 48A 0.176147 49A 0.194801 50A 0.207659 51A 0.210091 52A 0.222876 53A 0.237390 54A 0.240360 55A 0.249230 56A 0.256406 57A 0.267242 58A 0.270373 59A 0.279116 60A 0.286588 61A 0.288842 62A 0.294041 63A 0.300314 64A 0.307720 65A 0.314767 66A 0.322667 67A 0.329506 68A 0.333287 69A 0.335074 70A 0.345612 71A 0.352357 72A 0.354898 73A 0.360844 74A 0.374618 75A 0.377326 76A 0.383702 77A 0.407306 78A 0.410431 79A 0.415708 80A 0.421812 81A 0.425931 82A 0.437133 83A 0.442014 84A 0.445987 85A 0.458223 86A 0.466938 87A 0.471678 88A 0.480946 89A 0.490903 90A 0.492586 91A 0.497002 92A 0.506405 93A 0.516981 94A 0.524579 95A 0.537523 96A 0.543596 97A 0.550196 98A 0.554049 99A 0.561164 100A 0.569532 101A 0.579361 102A 0.588617 103A 0.592152 104A 0.601344 105A 0.610470 106A 0.618494 107A 0.645034 108A 0.661939 109A 0.675673 110A 0.682936 111A 0.696432 112A 0.699961 113A 0.718409 114A 0.727804 115A 0.741262 116A 0.754399 117A 0.763970 118A 0.769778 119A 0.793045 120A 0.803691 121A 0.814446 122A 0.832317 123A 0.852212 124A 0.860262 125A 0.873460 126A 0.900768 127A 0.906307 128A 0.908525 129A 0.925929 130A 0.937810 131A 0.948863 132A 0.954157 133A 0.963745 134A 0.992959 135A 1.012487 136A 1.020948 137A 1.036191 138A 1.051918 139A 1.080476 140A 1.087977 141A 1.101210 142A 1.105142 143A 1.112912 144A 1.132919 145A 1.144208 146A 1.149932 147A 1.166562 148A 1.180491 149A 1.191484 150A 1.207345 151A 1.228266 152A 1.247569 153A 1.260436 154A 1.275098 155A 1.289566 156A 1.292885 157A 1.312473 158A 1.321410 159A 1.335268 160A 1.344450 161A 1.362979 162A 1.372588 163A 1.378587 164A 1.391532 165A 1.427251 166A 1.446672 167A 1.452836 168A 1.459679 169A 1.476396 170A 1.489441 171A 1.519891 172A 1.534981 173A 1.555203 174A 1.574089 175A 1.589016 176A 1.597734 177A 1.613365 178A 1.638529 179A 1.652669 180A 1.666577 181A 1.681863 182A 1.715768 183A 1.721032 184A 1.750869 185A 1.763394 186A 1.769434 187A 1.772509 188A 1.804051 189A 1.815249 190A 1.840462 191A 1.859192 192A 1.870679 193A 1.876772 194A 1.931010 195A 1.951519 196A 1.958223 197A 1.999857 198A 2.052569 199A 2.063712 200A 2.084802 201A 2.092066 202A 2.117148 203A 2.136164 204A 2.150229 205A 2.154639 206A 2.169798 207A 2.195714 208A 2.216157 209A 2.250806 210A 2.332089 211A 2.365684 212A 2.414349 213A 2.472148 214A 2.565324 215A 2.597171 216A 2.639549 217A 2.686965 218A 2.776763 219A 2.817101 220A 2.855951 221A 2.891598 222A 2.920271 223A 2.958262 224A 2.989621 225A 3.031348 226A 3.053831 227A 3.070963 228A 3.103106 229A 3.120976 230A 3.124471 231A 3.176126 232A 3.190575 233A 3.215538 234A 3.238846 235A 3.262425 236A 3.297914 237A 3.306006 238A 3.333921 239A 3.362431 240A 3.374831 241A 3.383765 242A 3.411362 243A 3.434728 244A 3.442025 245A 3.455405 246A 3.480482 247A 3.489112 248A 3.492341 249A 3.504585 250A 3.523374 251A 3.541767 252A 3.560758 253A 3.583740 254A 3.611705 255A 3.621459 256A 3.636326 257A 3.645425 258A 3.663090 259A 3.690446 260A 3.712498 261A 3.723602 262A 3.730487 263A 3.749533 264A 3.750212 265A 3.776225 266A 3.798858 267A 3.805329 268A 3.819463 269A 3.834708 270A 3.849434 271A 3.884058 272A 3.900135 273A 3.934245 274A 3.992858 275A 4.015217 276A 4.021394 277A 4.046219 278A 4.077601 279A 4.092342 280A 4.126395 281A 4.171119 282A 4.188095 283A 4.203309 284A 4.219997 285A 4.277141 286A 4.290680 287A 4.306163 288A 4.320539 289A 4.350971 290A 4.359057 291A 4.369004 292A 4.374304 293A 4.390102 294A 4.412093 295A 4.451884 296A 4.455131 297A 4.477104 298A 4.515346 299A 4.528892 300A 4.549631 301A 4.563311 302A 4.578163 303A 4.590778 304A 4.598806 305A 4.628770 306A 4.659881 307A 4.709044 308A 4.716058 309A 4.752574 310A 4.761248 311A 4.783231 312A 4.816213 313A 4.876693 314A 4.969580 315A 5.022922 316A 5.056843 317A 5.092217 318A 5.128987 319A 5.143822 320A 5.149559 321A 5.168257 322A 5.175210 323A 5.186591 324A 5.203272 325A 5.236207 326A 5.274774 327A 5.294828 328A 5.331245 329A 5.350553 330A 5.392658 331A 5.418039 332A 5.424371 333A 5.495089 334A 5.524288 335A 5.554679 336A 5.578577 337A 5.613402 338A 5.647653 339A 5.680019 340A 5.709700 341A 5.729926 342A 5.753260 343A 5.789215 344A 5.800516 345A 5.839225 346A 5.911607 347A 5.926666 348A 5.965549 349A 5.984749 350A 6.006326 351A 6.033081 352A 6.055469 353A 6.126535 354A 6.165307 355A 6.172101 356A 6.202184 357A 6.238887 358A 6.267979 359A 6.314136 360A 6.354697 361A 6.481937 362A 6.597475 363A 6.756940 364A 6.894013 365A 6.975962 366A 7.144730 367A 7.211498 368A 7.288601 369A 7.326653 370A 7.475220 371A 24.587294 372A 24.873523 373A 34.195337 374A 34.285822 375A 34.686478 376A 35.485052 377A 35.528919 378A 35.859082 379A 43.971730 380A 118.910792 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.39600032604164 => Energetics <= Nuclear Repulsion Energy = 367.3183715305857504 One-Electron Energy = -1579.2441902750051668 Two-Electron Energy = 671.5298184183776584 Total Energy = -540.3960003260416443 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 108.6593 Electronic Dipole Moment: [e a0] X: -30.6789 Y: -82.6091 Z: -112.4248 Dipole Moment: [e a0] X: -0.9746 Y: -2.1266 Z: -3.7656 Total: 4.4330 Dipole Moment: [D] X: -2.4771 Y: -5.4053 Z: -9.5711 Total: 11.2676 *** tstop() called on g1 at Wed Mar 13 12:45:07 2019 Module time: user time = 128.43 seconds = 2.14 minutes system time = 1.22 seconds = 0.02 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 1511.55 seconds = 25.19 minutes system time = 15.17 seconds = 0.25 minutes total time = 492 seconds = 8.20 minutes *** tstart() called on g1 *** at Wed Mar 13 12:45:07 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.3960003260416443 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4725676933865800 [Eh] Opposite-Spin Energy = -1.2159850161668375 [Eh] Correlation Energy = -1.6885527095534174 [Eh] Total Energy = -542.0845530355950359 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1575225644621933 [Eh] SCS Opposite-Spin Energy = -1.4591820194002050 [Eh] SCS Correlation Energy = -1.6167045838623983 [Eh] SCS Total Energy = -542.0127049099040732 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:45:11 2019 Module time: user time = 13.88 seconds = 0.23 minutes system time = 0.45 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1525.43 seconds = 25.42 minutes system time = 15.62 seconds = 0.26 minutes total time = 496 seconds = 8.27 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.08455303559504) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.055347119916 0.000000000000 0.000000000000 2 -542.084553035595 -18.326989544825 -18.326989544825 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.3 -18.326990 Molecule: Setting geometry variable R to 2.400000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:45:12 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12615 B = 0.01357 C = 0.01314 [cm^-1] Rotational constants: A = 3781.85087 B = 406.79045 C = 393.89051 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5503250507E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061900900414 -3.09706e+01 2.13291e-01 @DF-RHF iter 1: -175.72165759416285 -1.44751e+02 2.12498e-01 @DF-RHF iter 2: -289.92703689802084 -1.14205e+02 1.21485e-01 DIIS @DF-RHF iter 3: -295.16713652538533 -5.24010e+00 2.58516e-02 DIIS @DF-RHF iter 4: -296.66774692753137 -1.50061e+00 6.51826e-03 DIIS @DF-RHF iter 5: -296.72531161244609 -5.75647e-02 1.17302e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72877717261861 -3.46556e-03 2.42460e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72878308342086 -5.91080e-06 7.17826e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72878308347708 -5.62181e-11 5.97016e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.442916 2A -5.291543 3A -5.291146 4A -5.291113 5A -1.985056 6A -1.984938 7A -1.984910 8A -1.984527 9A -1.984523 10A -0.588378 11A -0.109177 12A -0.109147 13A -0.108584 Virtual: 14A 0.214199 15A 0.279995 16A 0.309934 17A 0.347081 18A 0.357410 19A 0.372940 20A 0.421995 21A 0.448254 22A 0.471847 23A 0.520231 24A 0.578920 25A 0.591913 26A 0.628207 27A 0.645322 28A 0.663048 29A 0.702847 30A 0.719659 31A 0.745849 32A 0.763358 33A 0.794066 34A 0.810931 35A 0.843242 36A 0.845860 37A 0.873638 38A 0.892981 39A 0.901890 40A 0.933924 41A 0.960015 42A 0.981418 43A 1.006457 44A 1.064966 45A 1.090410 46A 1.150803 47A 1.217802 48A 1.245565 49A 1.279646 50A 1.313301 51A 1.398827 52A 1.429609 53A 1.640887 54A 1.716385 55A 1.794158 56A 1.868619 57A 1.895689 58A 1.926186 59A 1.973605 60A 2.053955 61A 2.064765 62A 2.141810 63A 2.184691 64A 2.217861 65A 2.234653 66A 2.262854 67A 2.270728 68A 2.296096 69A 2.311598 70A 2.360614 71A 2.386700 72A 2.428549 73A 2.455607 74A 2.470301 75A 2.506403 76A 2.535014 77A 2.545009 78A 2.567101 79A 2.647258 80A 2.736374 81A 2.776496 82A 2.822231 83A 2.864863 84A 2.968948 85A 3.004328 86A 3.044586 87A 3.094744 88A 3.110208 89A 3.198852 90A 3.208730 91A 3.260318 92A 3.282726 93A 3.360070 94A 3.389400 95A 3.426826 96A 3.497641 97A 3.565825 98A 3.569733 99A 3.657185 100A 3.723120 101A 4.026242 102A 4.077172 103A 4.108056 104A 4.160542 105A 4.196222 106A 4.240621 107A 4.352300 108A 4.414760 109A 4.445562 110A 4.481055 111A 4.518880 112A 4.536982 113A 4.552864 114A 4.620336 115A 4.767655 116A 4.935707 117A 5.064640 118A 5.141804 119A 5.207647 120A 5.288879 121A 5.320656 122A 5.564753 123A 5.972866 124A 6.330298 125A 6.371111 126A 6.471587 127A 6.497659 128A 19.495157 129A 19.507266 130A 19.621966 131A 19.779020 132A 19.813919 133A 26.831480 134A 26.982864 135A 27.140527 136A 56.784869 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72878308347708 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1456481925301887 Two-Electron Energy = 228.4168651090530489 Total Energy = -296.7287830834771398 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12615 B = 0.01357 C = 0.01314 [cm^-1] Rotational constants: A = 3781.85087 B = 406.79045 C = 393.89051 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2307560442E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73326527819864 -2.96733e+02 7.73012e-04 @DF-RHF iter 1: -296.74255529695751 -9.29002e-03 1.07450e-04 @DF-RHF iter 2: -296.74344937197714 -8.94075e-04 3.52195e-05 DIIS @DF-RHF iter 3: -296.74357631504802 -1.26943e-04 1.10323e-05 DIIS @DF-RHF iter 4: -296.74358171987370 -5.40483e-06 3.50638e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358255857618 -8.38702e-07 3.21246e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358255857641 -2.27374e-13 2.98885e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464647 2A -5.312830 3A -5.312829 4A -5.312828 5A -2.006726 6A -2.006725 7A -2.006725 8A -2.006721 9A -2.006721 10A -0.607685 11A -0.126066 12A -0.126063 13A -0.126037 Virtual: 14A 0.143521 15A 0.164429 16A 0.173054 17A 0.176276 18A 0.193310 19A 0.208280 20A 0.223184 21A 0.237250 22A 0.246194 23A 0.269373 24A 0.281030 25A 0.288030 26A 0.304013 27A 0.309247 28A 0.315959 29A 0.337330 30A 0.344745 31A 0.352769 32A 0.356853 33A 0.366858 34A 0.372736 35A 0.379415 36A 0.391166 37A 0.401885 38A 0.408791 39A 0.413323 40A 0.414865 41A 0.421553 42A 0.429339 43A 0.443073 44A 0.447648 45A 0.459697 46A 0.467637 47A 0.473109 48A 0.487075 49A 0.491251 50A 0.498797 51A 0.504296 52A 0.515726 53A 0.527451 54A 0.530627 55A 0.539004 56A 0.549010 57A 0.554631 58A 0.566349 59A 0.567574 60A 0.579085 61A 0.588540 62A 0.598950 63A 0.603971 64A 0.610771 65A 0.615343 66A 0.628153 67A 0.629946 68A 0.635176 69A 0.660516 70A 0.663164 71A 0.671847 72A 0.684166 73A 0.695852 74A 0.705148 75A 0.709756 76A 0.723266 77A 0.727106 78A 0.737473 79A 0.742871 80A 0.757190 81A 0.764024 82A 0.784487 83A 0.797114 84A 0.806857 85A 0.815205 86A 0.834828 87A 0.841457 88A 0.858782 89A 0.862832 90A 0.876096 91A 0.887321 92A 0.892236 93A 0.913407 94A 0.921632 95A 0.930352 96A 0.933567 97A 0.951768 98A 0.966900 99A 0.971242 100A 0.987929 101A 1.001216 102A 1.013758 103A 1.028089 104A 1.046742 105A 1.063275 106A 1.078179 107A 1.087953 108A 1.094456 109A 1.125448 110A 1.138927 111A 1.161794 112A 1.168958 113A 1.190065 114A 1.231280 115A 1.257572 116A 1.291313 117A 1.348401 118A 1.368592 119A 1.380462 120A 1.394544 121A 1.400192 122A 1.427267 123A 1.434211 124A 1.437148 125A 1.459123 126A 1.469981 127A 1.482685 128A 1.483886 129A 1.499423 130A 1.511123 131A 1.520902 132A 1.538150 133A 1.541018 134A 1.566322 135A 1.570136 136A 1.581741 137A 1.604170 138A 1.636309 139A 1.649861 140A 1.657548 141A 1.659329 142A 1.673641 143A 1.679302 144A 1.702175 145A 1.712214 146A 1.725036 147A 1.735862 148A 1.742538 149A 1.755567 150A 1.758552 151A 1.769458 152A 1.788537 153A 1.796816 154A 1.815565 155A 1.818249 156A 1.832063 157A 1.858762 158A 1.870241 159A 1.888512 160A 1.894778 161A 1.916630 162A 1.922313 163A 1.949416 164A 1.953549 165A 1.974609 166A 1.993231 167A 2.011690 168A 2.024234 169A 2.062804 170A 2.066652 171A 2.088305 172A 2.090705 173A 2.097268 174A 2.109854 175A 2.133124 176A 2.175221 177A 2.186694 178A 2.211189 179A 2.226232 180A 2.252195 181A 2.273020 182A 2.294010 183A 2.300522 184A 2.328148 185A 2.351027 186A 2.397522 187A 2.458449 188A 2.511759 189A 2.546804 190A 2.560201 191A 2.580913 192A 2.617564 193A 2.638334 194A 2.665613 195A 2.733002 196A 2.771030 197A 2.778009 198A 2.864775 199A 2.900659 200A 2.954376 201A 3.015761 202A 3.082389 203A 3.204239 204A 3.268506 205A 3.278270 206A 3.395596 207A 3.418356 208A 3.628113 209A 3.663345 210A 3.749817 211A 3.773505 212A 3.774130 213A 3.799763 214A 3.820944 215A 3.825767 216A 3.853361 217A 3.865422 218A 3.884414 219A 3.917360 220A 3.954989 221A 3.976990 222A 3.995972 223A 4.017170 224A 4.035278 225A 4.061473 226A 4.081578 227A 4.110028 228A 4.138255 229A 4.149074 230A 4.174741 231A 4.187971 232A 4.206172 233A 4.224266 234A 4.273384 235A 4.328013 236A 4.331216 237A 4.347797 238A 4.358762 239A 4.376439 240A 4.425589 241A 4.488784 242A 4.499382 243A 4.515973 244A 4.534233 245A 4.540956 246A 4.550039 247A 4.586136 248A 4.646649 249A 4.664970 250A 4.706320 251A 4.736831 252A 4.753242 253A 4.770665 254A 4.799184 255A 4.811264 256A 4.816661 257A 4.837356 258A 4.845656 259A 4.864435 260A 4.875579 261A 4.882239 262A 4.896859 263A 4.931554 264A 4.945026 265A 4.952200 266A 4.956479 267A 4.968964 268A 4.987420 269A 4.997435 270A 5.006193 271A 5.014328 272A 5.027958 273A 5.044023 274A 5.051216 275A 5.081318 276A 5.082575 277A 5.111880 278A 5.119344 279A 5.138796 280A 5.140111 281A 5.181573 282A 5.194765 283A 5.199298 284A 5.210492 285A 5.232012 286A 5.265888 287A 5.316725 288A 5.333497 289A 5.348605 290A 5.386413 291A 5.398525 292A 5.411693 293A 5.465059 294A 5.519500 295A 5.540916 296A 5.563152 297A 5.591472 298A 5.603786 299A 5.652847 300A 5.678937 301A 5.722017 302A 5.790759 303A 5.879073 304A 5.944324 305A 5.970804 306A 6.013245 307A 6.048885 308A 6.054427 309A 6.170201 310A 6.183176 311A 6.284580 312A 6.312296 313A 6.340114 314A 6.433728 315A 6.455126 316A 6.503948 317A 6.575865 318A 6.582157 319A 6.595696 320A 6.635838 321A 6.686098 322A 6.718533 323A 6.744311 324A 6.872791 325A 6.881927 326A 6.918326 327A 6.930068 328A 7.026016 329A 7.091028 330A 7.158462 331A 7.195721 332A 7.239444 333A 7.384798 334A 7.428922 335A 7.453561 336A 7.487752 337A 7.514169 338A 7.555600 339A 7.565474 340A 7.605015 341A 7.695932 342A 7.723066 343A 7.750949 344A 7.790122 345A 7.900829 346A 7.969294 347A 7.980436 348A 8.042319 349A 8.054606 350A 8.162965 351A 8.224160 352A 8.293350 353A 8.443437 354A 8.482615 355A 8.811374 356A 8.844322 357A 8.939670 358A 8.962749 359A 9.052832 360A 9.547743 361A 9.577591 362A 9.640107 363A 9.690252 364A 9.938604 365A 10.007930 366A 11.558220 367A 11.800966 368A 15.058440 369A 15.139501 370A 15.462534 371A 35.602108 372A 35.641515 373A 35.960524 374A 44.067997 375A 67.503238 376A 67.649618 377A 94.827169 378A 94.936051 379A 95.346450 380A 119.033634 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358255857641 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6419601724421682 Two-Electron Energy = 227.8983776138657618 Total Energy = -296.7435825585764064 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 113.3836 Electronic Dipole Moment: [e a0] X: -30.8927 Y: -83.7025 Z: -117.9178 Dipole Moment: [e a0] X: -1.1883 Y: -3.2200 Z: -4.5342 Total: 5.6868 Dipole Moment: [D] X: -3.0205 Y: -8.1845 Z: -11.5248 Total: 14.4544 *** tstop() called on g1 at Wed Mar 13 12:45:43 2019 Module time: user time = 93.53 seconds = 1.56 minutes system time = 0.54 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 1619.36 seconds = 26.99 minutes system time = 16.16 seconds = 0.27 minutes total time = 528 seconds = 8.80 minutes *** tstart() called on g1 *** at Wed Mar 13 12:45:43 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435825585764064 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2138352828789314 [Eh] Opposite-Spin Energy = -0.3870371674618369 [Eh] Correlation Energy = -0.6008724503407682 [Eh] Total Energy = -297.3444550089171798 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0712784276263105 [Eh] SCS Opposite-Spin Energy = -0.4644446009542042 [Eh] SCS Correlation Energy = -0.5357230285805147 [Eh] SCS Total Energy = -297.2793055871568981 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:45:46 2019 Module time: user time = 9.96 seconds = 0.17 minutes system time = 0.29 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1629.32 seconds = 27.16 minutes system time = 16.45 seconds = 0.27 minutes total time = 531 seconds = 8.85 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34445500891718) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:45:46 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12615 B = 0.01357 C = 0.01314 [cm^-1] Rotational constants: A = 3781.85087 B = 406.79045 C = 393.89051 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5503250507E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.08758538410339 -2.41088e+02 6.50726e-02 @DF-RHF iter 1: -243.23030518637722 -2.14272e+00 8.13117e-03 @DF-RHF iter 2: -243.36172967699642 -1.31424e-01 3.34885e-03 DIIS @DF-RHF iter 3: -243.38581340637268 -2.40837e-02 7.95087e-04 DIIS @DF-RHF iter 4: -243.38808782346209 -2.27442e-03 1.98942e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38826354651974 -1.75723e-04 6.40431e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38826354835288 -1.83314e-09 3.55952e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794663 2A -15.792973 3A -15.792391 4A -11.601640 5A -11.447925 6A -1.525981 7A -1.390368 8A -1.376195 9A -1.136542 10A -1.038389 11A -0.980496 12A -0.940999 13A -0.865665 14A -0.862000 15A -0.828398 16A -0.801791 17A -0.747134 18A -0.728300 19A -0.624088 20A -0.594765 Virtual: 21A -0.019097 22A 0.002956 23A 0.020414 24A 0.025381 25A 0.048463 26A 0.062360 27A 0.080984 28A 0.107684 29A 0.115757 30A 0.119479 31A 0.141332 32A 0.155978 33A 0.185714 34A 0.199169 35A 0.278344 36A 0.321479 37A 0.325906 38A 0.381905 39A 0.481944 40A 0.498644 41A 0.519366 42A 0.544142 43A 0.562859 44A 0.575320 45A 0.650188 46A 0.694988 47A 0.701927 48A 0.721818 49A 0.722662 50A 0.740965 51A 0.762374 52A 0.777537 53A 0.807597 54A 0.813418 55A 0.863168 56A 0.874584 57A 0.882886 58A 0.909162 59A 0.916035 60A 0.936716 61A 0.947837 62A 0.959669 63A 0.983212 64A 1.044779 65A 1.055363 66A 1.069082 67A 1.123158 68A 1.143270 69A 1.175109 70A 1.239362 71A 1.268862 72A 1.303311 73A 1.323590 74A 1.359881 75A 1.399649 76A 1.404836 77A 1.499976 78A 1.505670 79A 1.510006 80A 1.562357 81A 1.618312 82A 1.672930 83A 1.758003 84A 1.810916 85A 1.863268 86A 1.888744 87A 1.921078 88A 1.933314 89A 1.962371 90A 1.985986 91A 2.007559 92A 2.025005 93A 2.054548 94A 2.080107 95A 2.104732 96A 2.118238 97A 2.173450 98A 2.271825 99A 2.340356 100A 2.421336 101A 2.424132 102A 2.441739 103A 2.506058 104A 2.562297 105A 2.614824 106A 2.632401 107A 2.653591 108A 2.686675 109A 2.778172 110A 2.801529 111A 2.927137 112A 2.973531 113A 3.069838 114A 3.115271 115A 3.144863 116A 3.177244 117A 3.201760 118A 3.265493 119A 3.350633 120A 3.389880 121A 3.419097 122A 3.812732 123A 3.879566 124A 7.719655 125A 7.732285 126A 7.834570 127A 9.223291 128A 10.130518 129A 10.144390 130A 10.173070 131A 10.285772 132A 10.398774 133A 54.031777 134A 54.078670 135A 54.508141 136A 128.528477 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38826354835288 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9211842934009837 Two-Electron Energy = 266.0898888607207482 Total Energy = -243.3882635483528816 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12615 B = 0.01357 C = 0.01314 [cm^-1] Rotational constants: A = 3781.85087 B = 406.79045 C = 393.89051 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2307560442E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52241567308113 -2.43522e+02 1.00274e-02 @DF-RHF iter 1: -243.66242944936369 -1.40014e-01 3.14816e-04 @DF-RHF iter 2: -243.66328564950166 -8.56200e-04 5.51358e-05 DIIS @DF-RHF iter 3: -243.66334226746278 -5.66180e-05 2.02284e-05 DIIS @DF-RHF iter 4: -243.66335100503304 -8.73757e-06 4.79646e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66335179227337 -7.87240e-07 9.31568e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66335179227315 2.27374e-13 5.02776e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789383 2A -15.789295 3A -15.786359 4A -11.595482 5A -11.440044 6A -1.534980 7A -1.400268 8A -1.386866 9A -1.142841 10A -1.041818 11A -0.976736 12A -0.938013 13A -0.861529 14A -0.858682 15A -0.826108 16A -0.797439 17A -0.745414 18A -0.727112 19A -0.622055 20A -0.592708 Virtual: 21A -0.082632 22A -0.066254 23A -0.061643 24A -0.052526 25A -0.029596 26A -0.023197 27A -0.018514 28A -0.009278 29A -0.006465 30A -0.002310 31A 0.021005 32A 0.034497 33A 0.038790 34A 0.047826 35A 0.056410 36A 0.058107 37A 0.068505 38A 0.072283 39A 0.085506 40A 0.087811 41A 0.094850 42A 0.100428 43A 0.107362 44A 0.120178 45A 0.122640 46A 0.131241 47A 0.143756 48A 0.156374 49A 0.164026 50A 0.167739 51A 0.171948 52A 0.183425 53A 0.185934 54A 0.196871 55A 0.199032 56A 0.206483 57A 0.210135 58A 0.217210 59A 0.221340 60A 0.224081 61A 0.235192 62A 0.242598 63A 0.253137 64A 0.261244 65A 0.264074 66A 0.277165 67A 0.283969 68A 0.292657 69A 0.295959 70A 0.302381 71A 0.308538 72A 0.318734 73A 0.319460 74A 0.330315 75A 0.336950 76A 0.345300 77A 0.348164 78A 0.356438 79A 0.363020 80A 0.375152 81A 0.378708 82A 0.400123 83A 0.404554 84A 0.408980 85A 0.418235 86A 0.431381 87A 0.435466 88A 0.439202 89A 0.449976 90A 0.459423 91A 0.468381 92A 0.480370 93A 0.498162 94A 0.514608 95A 0.520566 96A 0.524270 97A 0.549161 98A 0.555224 99A 0.564362 100A 0.572695 101A 0.580664 102A 0.604229 103A 0.622745 104A 0.626380 105A 0.640300 106A 0.646000 107A 0.658294 108A 0.672752 109A 0.690822 110A 0.700704 111A 0.712397 112A 0.718314 113A 0.733052 114A 0.738942 115A 0.749907 116A 0.761743 117A 0.775121 118A 0.779264 119A 0.783865 120A 0.804119 121A 0.811000 122A 0.825029 123A 0.830741 124A 0.856504 125A 0.865252 126A 0.890492 127A 0.904276 128A 0.915205 129A 0.932542 130A 0.956983 131A 0.969713 132A 0.978449 133A 0.983793 134A 1.023022 135A 1.029945 136A 1.035590 137A 1.066895 138A 1.070201 139A 1.083315 140A 1.103754 141A 1.107024 142A 1.135114 143A 1.146544 144A 1.162283 145A 1.188015 146A 1.197300 147A 1.215663 148A 1.235886 149A 1.244647 150A 1.265386 151A 1.292429 152A 1.302394 153A 1.309087 154A 1.325090 155A 1.328268 156A 1.361811 157A 1.384362 158A 1.393365 159A 1.416847 160A 1.436424 161A 1.460629 162A 1.463813 163A 1.488114 164A 1.508040 165A 1.533090 166A 1.557374 167A 1.577395 168A 1.608175 169A 1.621999 170A 1.643490 171A 1.653252 172A 1.666386 173A 1.725107 174A 1.733725 175A 1.740740 176A 1.825170 177A 1.849542 178A 1.869924 179A 1.888793 180A 1.894220 181A 1.901207 182A 1.918700 183A 1.939799 184A 1.956327 185A 1.961490 186A 1.983336 187A 1.999665 188A 2.004188 189A 2.027134 190A 2.049623 191A 2.075509 192A 2.092374 193A 2.121668 194A 2.152935 195A 2.192585 196A 2.215596 197A 2.239408 198A 2.242933 199A 2.272140 200A 2.318656 201A 2.321510 202A 2.348711 203A 2.378718 204A 2.412854 205A 2.438533 206A 2.471360 207A 2.544439 208A 2.557155 209A 2.639668 210A 2.676817 211A 2.740275 212A 2.762944 213A 2.788871 214A 2.824050 215A 2.848906 216A 2.901949 217A 2.915558 218A 2.946143 219A 2.967877 220A 2.981531 221A 3.000515 222A 3.031991 223A 3.053653 224A 3.067872 225A 3.093903 226A 3.125235 227A 3.161694 228A 3.171884 229A 3.196124 230A 3.229308 231A 3.234355 232A 3.241521 233A 3.271887 234A 3.299771 235A 3.303057 236A 3.314117 237A 3.345845 238A 3.352372 239A 3.370316 240A 3.383431 241A 3.407333 242A 3.425285 243A 3.438615 244A 3.462809 245A 3.492132 246A 3.497103 247A 3.554241 248A 3.572971 249A 3.576971 250A 3.598378 251A 3.639080 252A 3.651979 253A 3.658612 254A 3.669091 255A 3.693646 256A 3.705877 257A 3.756864 258A 3.772903 259A 3.817525 260A 3.850418 261A 3.883538 262A 3.934524 263A 3.939304 264A 3.950348 265A 4.030721 266A 4.034134 267A 4.054401 268A 4.059710 269A 4.117269 270A 4.137058 271A 4.150581 272A 4.162352 273A 4.202711 274A 4.219853 275A 4.223230 276A 4.232423 277A 4.247055 278A 4.250668 279A 4.293316 280A 4.309348 281A 4.315696 282A 4.327917 283A 4.368708 284A 4.376129 285A 4.402124 286A 4.437936 287A 4.442934 288A 4.458001 289A 4.465367 290A 4.511655 291A 4.529216 292A 4.561699 293A 4.573478 294A 4.605978 295A 4.616109 296A 4.640849 297A 4.683488 298A 4.726145 299A 4.838192 300A 4.877149 301A 4.921160 302A 4.948650 303A 4.974226 304A 4.985115 305A 4.992830 306A 5.005700 307A 5.026188 308A 5.039919 309A 5.052692 310A 5.092181 311A 5.137511 312A 5.171286 313A 5.210890 314A 5.249056 315A 5.276254 316A 5.281203 317A 5.343492 318A 5.389014 319A 5.406705 320A 5.425397 321A 5.473273 322A 5.503344 323A 5.529487 324A 5.576683 325A 5.583258 326A 5.600549 327A 5.633285 328A 5.650444 329A 5.689736 330A 5.756321 331A 5.780616 332A 5.816397 333A 5.846905 334A 5.862050 335A 5.890627 336A 5.896422 337A 5.963314 338A 6.009716 339A 6.016977 340A 6.044161 341A 6.087525 342A 6.118754 343A 6.161970 344A 6.190191 345A 6.323794 346A 6.446395 347A 6.604206 348A 6.741566 349A 6.820755 350A 6.986386 351A 7.056050 352A 7.136001 353A 7.170532 354A 7.320077 355A 10.070516 356A 10.071434 357A 10.079317 358A 10.102705 359A 10.113975 360A 10.138573 361A 10.172708 362A 10.217518 363A 10.318563 364A 10.645855 365A 12.576320 366A 12.588142 367A 12.680289 368A 12.697240 369A 12.774577 370A 17.209700 371A 24.425019 372A 24.746735 373A 34.040341 374A 34.121603 375A 34.526592 376A 84.109080 377A 84.155318 378A 84.522515 379A 88.460229 380A 289.147651 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66335179227315 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5065064720222381 Two-Electron Energy = 266.4001227954217370 Total Energy = -243.6633517922731471 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0107 Y: 0.5645 Z: 0.0096 Dipole Moment: [e a0] X: 0.0106 Y: 0.5645 Z: 0.0096 Total: 0.5647 Dipole Moment: [D] X: 0.0271 Y: 1.4348 Z: 0.0244 Total: 1.4353 *** tstop() called on g1 at Wed Mar 13 12:46:23 2019 Module time: user time = 105.88 seconds = 1.76 minutes system time = 0.73 seconds = 0.01 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 1735.21 seconds = 28.92 minutes system time = 17.19 seconds = 0.29 minutes total time = 568 seconds = 9.47 minutes *** tstart() called on g1 *** at Wed Mar 13 12:46:23 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6633517922731471 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394414000036229 [Eh] Opposite-Spin Energy = -0.8073387430201346 [Eh] Correlation Energy = -1.0467801430237575 [Eh] Total Energy = -244.7101319352969142 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798138000012076 [Eh] SCS Opposite-Spin Energy = -0.9688064916241615 [Eh] SCS Correlation Energy = -1.0486202916253691 [Eh] SCS Total Energy = -244.7119720838985302 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:46:28 2019 Module time: user time = 10.71 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1745.92 seconds = 29.10 minutes system time = 17.54 seconds = 0.29 minutes total time = 573 seconds = 9.55 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71013193529691) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:46:28 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12615 B = 0.01357 C = 0.01314 [cm^-1] Rotational constants: A = 3781.85087 B = 406.79045 C = 393.89051 [MHz] Nuclear repulsion = 362.623113161052515 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5503250507E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.45525219738113 -2.88455e+02 2.15389e-01 @DF-RHF iter 1: -435.33099280017416 -1.46876e+02 1.94964e-01 @DF-RHF iter 2: -441.71056314930382 -6.37957e+00 1.65035e-01 DIIS @DF-RHF iter 3: -491.03569593732391 -4.93251e+01 1.03470e-01 DIIS @DF-RHF iter 4: -469.16912926300517 2.18666e+01 1.06605e-01 DIIS @DF-RHF iter 5: -539.15383974284850 -6.99847e+01 1.54011e-02 DIIS @DF-RHF iter 6: -539.94199028667026 -7.88151e-01 8.28750e-03 DIIS @DF-RHF iter 7: -540.10068798024020 -1.58698e-01 3.04412e-03 SOSCF, nmicro = 12 @DF-RHF iter 8: -540.13373240827821 -3.30444e-02 2.44700e-04 SOSCF, nmicro = 11 @DF-RHF iter 9: -540.13428143044302 -5.49022e-04 8.85265e-06 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.13428182363509 -3.93192e-07 5.48900e-09 SOSCF, nmicro = 11 @DF-RHF iter 11: -540.13428182363509 0.00000e+00 3.06639e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.637789 2A -15.637527 3A -15.611886 4A -11.436725 5A -11.321580 6A -7.574459 7A -5.423737 8A -5.422896 9A -5.422427 10A -2.118308 11A -2.117771 12A -2.117285 13A -2.116770 14A -2.116766 15A -1.367714 16A -1.236771 17A -1.218532 18A -0.997645 19A -0.886334 20A -0.824217 21A -0.784552 22A -0.761678 23A -0.712353 24A -0.701973 25A -0.672167 26A -0.657750 27A -0.600987 28A -0.598551 29A -0.474535 30A -0.450357 31A -0.253076 32A -0.252982 33A -0.199713 Virtual: 34A 0.128022 35A 0.151688 36A 0.162799 37A 0.170085 38A 0.199331 39A 0.212923 40A 0.234589 41A 0.241576 42A 0.253814 43A 0.314932 44A 0.402087 45A 0.460418 46A 0.471293 47A 0.520630 48A 0.550082 49A 0.605334 50A 0.616303 51A 0.632942 52A 0.647719 53A 0.658142 54A 0.671292 55A 0.687282 56A 0.704651 57A 0.716337 58A 0.739605 59A 0.757461 60A 0.779760 61A 0.789505 62A 0.823771 63A 0.837495 64A 0.850225 65A 0.865212 66A 0.871764 67A 0.875792 68A 0.921097 69A 0.950764 70A 1.010767 71A 1.029108 72A 1.039035 73A 1.052880 74A 1.081956 75A 1.108209 76A 1.154670 77A 1.258054 78A 1.275301 79A 1.359735 80A 1.380375 81A 1.449924 82A 1.455201 83A 1.501778 84A 1.544306 85A 1.556928 86A 1.568565 87A 1.637102 88A 1.644166 89A 1.671792 90A 1.739998 91A 1.810579 92A 1.900592 93A 1.963023 94A 1.994352 95A 2.023374 96A 2.063576 97A 2.074526 98A 2.105589 99A 2.126866 100A 2.159438 101A 2.172566 102A 2.194804 103A 2.217571 104A 2.252734 105A 2.269065 106A 2.317180 107A 2.421130 108A 2.476292 109A 2.555988 110A 2.582131 111A 2.589631 112A 2.648156 113A 2.710029 114A 2.771597 115A 2.783456 116A 2.812097 117A 2.843692 118A 2.924701 119A 2.933012 120A 3.077077 121A 3.132065 122A 3.205497 123A 3.250324 124A 3.281831 125A 3.332239 126A 3.363486 127A 3.419754 128A 3.510331 129A 3.548162 130A 3.570092 131A 3.972145 132A 4.038492 133A 19.363379 134A 19.390215 135A 19.636493 136A 56.655033 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.13428182363509 => Energetics <= Nuclear Repulsion Energy = 362.6231131610525154 One-Electron Energy = -1570.0591658702869609 Two-Electron Energy = 667.3017708855993533 Total Energy = -540.1342818236350922 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12615 B = 0.01357 C = 0.01314 [cm^-1] Rotational constants: A = 3781.85087 B = 406.79045 C = 393.89051 [MHz] Nuclear repulsion = 362.623113161052515 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2307560442E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.27332762330843 -5.40273e+02 1.00897e-02 @DF-RHF iter 1: -540.42620275001912 -1.52875e-01 3.38441e-04 @DF-RHF iter 2: -540.42802513879963 -1.82239e-03 7.93160e-05 DIIS @DF-RHF iter 3: -540.42821346135202 -1.88323e-04 3.88391e-05 DIIS @DF-RHF iter 4: -540.42825146307632 -3.80017e-05 1.19201e-05 SOSCF, nmicro = 11 @DF-RHF iter 5: -540.42826051158477 -9.04851e-06 3.14473e-08 SOSCF, nmicro = 11 @DF-RHF iter 6: -540.42826051161546 -3.06954e-11 1.90140e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.638148 2A -15.636834 3A -15.613547 4A -11.436049 5A -11.315143 6A -7.596039 7A -5.444920 8A -5.444162 9A -5.443942 10A -2.139758 11A -2.139085 12A -2.138823 13A -2.138375 14A -2.138354 15A -1.381726 16A -1.250976 17A -1.234053 18A -1.006811 19A -0.893562 20A -0.824941 21A -0.786218 22A -0.776095 23A -0.712404 24A -0.703183 25A -0.674925 26A -0.656266 27A -0.601394 28A -0.600611 29A -0.477689 30A -0.452256 31A -0.269981 32A -0.269680 33A -0.214083 Virtual: 34A 0.039758 35A 0.057370 36A 0.060401 37A 0.085606 38A 0.087671 39A 0.092794 40A 0.095996 41A 0.111696 42A 0.118203 43A 0.131756 44A 0.147351 45A 0.153062 46A 0.159396 47A 0.166669 48A 0.175561 49A 0.194886 50A 0.207254 51A 0.209924 52A 0.222681 53A 0.236105 54A 0.240142 55A 0.247638 56A 0.255040 57A 0.266709 58A 0.271548 59A 0.279205 60A 0.285326 61A 0.289953 62A 0.293289 63A 0.299834 64A 0.308575 65A 0.315226 66A 0.321376 67A 0.328235 68A 0.332011 69A 0.333676 70A 0.345100 71A 0.351485 72A 0.354263 73A 0.360763 74A 0.374390 75A 0.376850 76A 0.382981 77A 0.407847 78A 0.410342 79A 0.414989 80A 0.421586 81A 0.426271 82A 0.436486 83A 0.441848 84A 0.446247 85A 0.457580 86A 0.465352 87A 0.471293 88A 0.479449 89A 0.489315 90A 0.491987 91A 0.496023 92A 0.506878 93A 0.515955 94A 0.523967 95A 0.538661 96A 0.542643 97A 0.549297 98A 0.552485 99A 0.559784 100A 0.568993 101A 0.576396 102A 0.587916 103A 0.590963 104A 0.599427 105A 0.609067 106A 0.617344 107A 0.642180 108A 0.660264 109A 0.673146 110A 0.679798 111A 0.693705 112A 0.698124 113A 0.713090 114A 0.724025 115A 0.737525 116A 0.750983 117A 0.761243 118A 0.768729 119A 0.788370 120A 0.801408 121A 0.810712 122A 0.830352 123A 0.850451 124A 0.860373 125A 0.870429 126A 0.900328 127A 0.905929 128A 0.908124 129A 0.923937 130A 0.938207 131A 0.948419 132A 0.953703 133A 0.961668 134A 0.994136 135A 1.011962 136A 1.024978 137A 1.037959 138A 1.051761 139A 1.070707 140A 1.088331 141A 1.100939 142A 1.104640 143A 1.109764 144A 1.135867 145A 1.139843 146A 1.151083 147A 1.162127 148A 1.178729 149A 1.191762 150A 1.211523 151A 1.228965 152A 1.247189 153A 1.263915 154A 1.274997 155A 1.288303 156A 1.295881 157A 1.316676 158A 1.322460 159A 1.334236 160A 1.343208 161A 1.360318 162A 1.366615 163A 1.375887 164A 1.393439 165A 1.417809 166A 1.443372 167A 1.452802 168A 1.455847 169A 1.473950 170A 1.484726 171A 1.517000 172A 1.532493 173A 1.554034 174A 1.567205 175A 1.586975 176A 1.594740 177A 1.606174 178A 1.637151 179A 1.650502 180A 1.663827 181A 1.679317 182A 1.710519 183A 1.718665 184A 1.747411 185A 1.760056 186A 1.766870 187A 1.771057 188A 1.802420 189A 1.805114 190A 1.835188 191A 1.855831 192A 1.866544 193A 1.870217 194A 1.925723 195A 1.947462 196A 1.955866 197A 1.993556 198A 2.045718 199A 2.058509 200A 2.084005 201A 2.087274 202A 2.107419 203A 2.132277 204A 2.141917 205A 2.154003 206A 2.177990 207A 2.208093 208A 2.217832 209A 2.250502 210A 2.319847 211A 2.359518 212A 2.409185 213A 2.468446 214A 2.561519 215A 2.594011 216A 2.633861 217A 2.686256 218A 2.776326 219A 2.813942 220A 2.846255 221A 2.891046 222A 2.917170 223A 2.957656 224A 2.989107 225A 3.028468 226A 3.052512 227A 3.068552 228A 3.101998 229A 3.119931 230A 3.123534 231A 3.175116 232A 3.188427 233A 3.214911 234A 3.236984 235A 3.262621 236A 3.296606 237A 3.304492 238A 3.329778 239A 3.358802 240A 3.374744 241A 3.385477 242A 3.412373 243A 3.433576 244A 3.443665 245A 3.454337 246A 3.476001 247A 3.484785 248A 3.492644 249A 3.499760 250A 3.513875 251A 3.533568 252A 3.561597 253A 3.575765 254A 3.611048 255A 3.613973 256A 3.635747 257A 3.643437 258A 3.657081 259A 3.692256 260A 3.705926 261A 3.722614 262A 3.731225 263A 3.742254 264A 3.750007 265A 3.774158 266A 3.797835 267A 3.800449 268A 3.815436 269A 3.822820 270A 3.854034 271A 3.868640 272A 3.893856 273A 3.930558 274A 3.985845 275A 4.004321 276A 4.012077 277A 4.020616 278A 4.076297 279A 4.093303 280A 4.104257 281A 4.170234 282A 4.184202 283A 4.200104 284A 4.214638 285A 4.271469 286A 4.287931 287A 4.300184 288A 4.314791 289A 4.346424 290A 4.357589 291A 4.367831 292A 4.370973 293A 4.388638 294A 4.406172 295A 4.448666 296A 4.453434 297A 4.474499 298A 4.513494 299A 4.522094 300A 4.545536 301A 4.560350 302A 4.577134 303A 4.586453 304A 4.597458 305A 4.629309 306A 4.658894 307A 4.708475 308A 4.714354 309A 4.750895 310A 4.760017 311A 4.782197 312A 4.813554 313A 4.876088 314A 4.970577 315A 5.022124 316A 5.055799 317A 5.091491 318A 5.129126 319A 5.136869 320A 5.142026 321A 5.156051 322A 5.168499 323A 5.173212 324A 5.200331 325A 5.210056 326A 5.260647 327A 5.294674 328A 5.330935 329A 5.349538 330A 5.390137 331A 5.416350 332A 5.421923 333A 5.494903 334A 5.523918 335A 5.554386 336A 5.575840 337A 5.610902 338A 5.645904 339A 5.678818 340A 5.708425 341A 5.727435 342A 5.746903 343A 5.782797 344A 5.795321 345A 5.836073 346A 5.909992 347A 5.925765 348A 5.965212 349A 5.983525 350A 6.003508 351A 6.030886 352A 6.051596 353A 6.120761 354A 6.161911 355A 6.171772 356A 6.197862 357A 6.238580 358A 6.263732 359A 6.311383 360A 6.346296 361A 6.477055 362A 6.596013 363A 6.756562 364A 6.892686 365A 6.975579 366A 7.142965 367A 7.211445 368A 7.287456 369A 7.326190 370A 7.475183 371A 24.582683 372A 24.872799 373A 34.194023 374A 34.283160 375A 34.683808 376A 35.471994 377A 35.511300 378A 35.830439 379A 43.937182 380A 118.904255 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.42826051161546 => Energetics <= Nuclear Repulsion Energy = 362.6231131610525154 One-Electron Energy = -1570.0026849709347516 Two-Electron Energy = 666.9513112982667735 Total Energy = -540.4282605116154627 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 113.3836 Electronic Dipole Moment: [e a0] X: -30.6776 Y: -82.6065 Z: -117.2808 Dipole Moment: [e a0] X: -0.9733 Y: -2.1240 Z: -3.8972 Total: 4.5439 Dipole Moment: [D] X: -2.4738 Y: -5.3987 Z: -9.9057 Total: 11.5494 *** tstop() called on g1 at Wed Mar 13 12:47:08 2019 Module time: user time = 129.49 seconds = 2.16 minutes system time = 1.21 seconds = 0.02 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 1875.42 seconds = 31.26 minutes system time = 18.75 seconds = 0.31 minutes total time = 613 seconds = 10.22 minutes *** tstart() called on g1 *** at Wed Mar 13 12:47:08 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4282605116154627 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4697404559567824 [Eh] Opposite-Spin Energy = -1.2123502091742380 [Eh] Correlation Energy = -1.6820906651310203 [Eh] Total Energy = -542.1103511767464624 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1565801519855941 [Eh] SCS Opposite-Spin Energy = -1.4548202510090855 [Eh] SCS Correlation Energy = -1.6114004029946796 [Eh] SCS Total Energy = -542.0396609146101810 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:47:13 2019 Module time: user time = 13.72 seconds = 0.23 minutes system time = 0.45 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1889.14 seconds = 31.49 minutes system time = 19.20 seconds = 0.32 minutes total time = 618 seconds = 10.30 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.11035117674646) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.054586944214 0.000000000000 0.000000000000 2 -542.110351176746 -34.992585674288 -34.992585674288 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.4 -34.992586 Molecule: Setting geometry variable R to 2.500000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:47:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12396 B = 0.01294 C = 0.01254 [cm^-1] Rotational constants: A = 3716.08313 B = 387.95197 C = 375.82517 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5844192782E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061889751404 -3.09706e+01 2.09717e-01 @DF-RHF iter 1: -174.96028492021759 -1.43990e+02 2.12296e-01 @DF-RHF iter 2: -289.95626001079040 -1.14996e+02 1.06801e-01 DIIS @DF-RHF iter 3: -295.16310735900117 -5.20685e+00 2.58727e-02 DIIS @DF-RHF iter 4: -296.66685168249978 -1.50374e+00 6.54846e-03 DIIS @DF-RHF iter 5: -296.72511074333835 -5.82591e-02 1.18249e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72865719642442 -3.54645e-03 2.50378e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72866355196771 -6.35554e-06 7.75545e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72866355203348 -6.57678e-11 6.18663e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.442633 2A -5.291249 3A -5.290867 4A -5.290838 5A -1.984763 6A -1.984647 7A -1.984624 8A -1.984250 9A -1.984246 10A -0.588130 11A -0.108989 12A -0.108963 13A -0.108304 Virtual: 14A 0.212631 15A 0.277791 16A 0.306072 17A 0.345414 18A 0.355626 19A 0.369984 20A 0.419748 21A 0.446776 22A 0.470131 23A 0.518551 24A 0.573906 25A 0.591132 26A 0.627329 27A 0.643681 28A 0.663056 29A 0.703891 30A 0.716145 31A 0.744275 32A 0.767305 33A 0.792586 34A 0.812240 35A 0.839994 36A 0.845153 37A 0.872236 38A 0.884765 39A 0.899665 40A 0.927162 41A 0.951360 42A 0.967186 43A 0.991845 44A 1.060866 45A 1.085218 46A 1.144059 47A 1.195834 48A 1.239157 49A 1.276697 50A 1.302176 51A 1.392273 52A 1.425505 53A 1.639651 54A 1.714481 55A 1.791806 56A 1.864923 57A 1.893055 58A 1.922186 59A 1.969583 60A 2.044433 61A 2.062012 62A 2.124628 63A 2.181682 64A 2.213883 65A 2.225597 66A 2.251722 67A 2.267342 68A 2.294921 69A 2.308889 70A 2.357211 71A 2.379903 72A 2.423772 73A 2.450208 74A 2.465990 75A 2.503025 76A 2.529884 77A 2.540052 78A 2.563533 79A 2.639713 80A 2.731503 81A 2.773599 82A 2.817057 83A 2.860606 84A 2.961965 85A 3.000855 86A 3.032463 87A 3.083904 88A 3.105689 89A 3.185552 90A 3.204579 91A 3.256907 92A 3.277184 93A 3.356250 94A 3.381956 95A 3.414835 96A 3.493753 97A 3.563553 98A 3.566992 99A 3.652349 100A 3.719895 101A 4.022363 102A 4.073681 103A 4.104443 104A 4.157083 105A 4.192850 106A 4.235720 107A 4.345452 108A 4.408703 109A 4.435168 110A 4.473847 111A 4.514756 112A 4.531152 113A 4.544274 114A 4.611290 115A 4.761908 116A 4.930246 117A 5.056024 118A 5.137957 119A 5.199949 120A 5.287430 121A 5.318806 122A 5.560379 123A 5.968972 124A 6.326989 125A 6.366425 126A 6.466640 127A 6.492165 128A 19.484723 129A 19.490256 130A 19.617264 131A 19.725117 132A 19.799129 133A 26.826907 134A 26.977784 135A 27.123282 136A 56.767271 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72866355203348 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1523203527217447 Two-Electron Energy = 228.4236568006882919 Total Energy = -296.7286635520334812 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12396 B = 0.01294 C = 0.01254 [cm^-1] Rotational constants: A = 3716.08313 B = 387.95197 C = 375.82517 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2442417755E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73314446607071 -2.96733e+02 7.85102e-04 @DF-RHF iter 1: -296.74254876373669 -9.40430e-03 1.07994e-04 @DF-RHF iter 2: -296.74344667165082 -8.97908e-04 3.52122e-05 DIIS @DF-RHF iter 3: -296.74357402189497 -1.27350e-04 1.08199e-05 DIIS @DF-RHF iter 4: -296.74357928712698 -5.26523e-06 3.50644e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358012516666 -8.38040e-07 3.20979e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358012516774 -1.08002e-12 2.96872e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464638 2A -5.312821 3A -5.312820 4A -5.312819 5A -2.006718 6A -2.006717 7A -2.006717 8A -2.006712 9A -2.006712 10A -0.607681 11A -0.126064 12A -0.126060 13A -0.126034 Virtual: 14A 0.142704 15A 0.165675 16A 0.172800 17A 0.176669 18A 0.192742 19A 0.207103 20A 0.222198 21A 0.236068 22A 0.244665 23A 0.268037 24A 0.279285 25A 0.287513 26A 0.303168 27A 0.308098 28A 0.315161 29A 0.336478 30A 0.342729 31A 0.351002 32A 0.356092 33A 0.366748 34A 0.372090 35A 0.378328 36A 0.389188 37A 0.399780 38A 0.407713 39A 0.412612 40A 0.413983 41A 0.420415 42A 0.427785 43A 0.442065 44A 0.446865 45A 0.457382 46A 0.465418 47A 0.471140 48A 0.485127 49A 0.489169 50A 0.497300 51A 0.502356 52A 0.513626 53A 0.526215 54A 0.529732 55A 0.536744 56A 0.547175 57A 0.553286 58A 0.565531 59A 0.566858 60A 0.578208 61A 0.587381 62A 0.598283 63A 0.602330 64A 0.608465 65A 0.614819 66A 0.624938 67A 0.628479 68A 0.632957 69A 0.657148 70A 0.659854 71A 0.670187 72A 0.683359 73A 0.695247 74A 0.704128 75A 0.707909 76A 0.721781 77A 0.724203 78A 0.732550 79A 0.739922 80A 0.754654 81A 0.759592 82A 0.780339 83A 0.795321 84A 0.803339 85A 0.813178 86A 0.829767 87A 0.838124 88A 0.856085 89A 0.858307 90A 0.873864 91A 0.883592 92A 0.888940 93A 0.909540 94A 0.917151 95A 0.928098 96A 0.931785 97A 0.947894 98A 0.962808 99A 0.966994 100A 0.983313 101A 0.999471 102A 1.011233 103A 1.021409 104A 1.043817 105A 1.056699 106A 1.075142 107A 1.078034 108A 1.091563 109A 1.123326 110A 1.137517 111A 1.155545 112A 1.167875 113A 1.187660 114A 1.227898 115A 1.254988 116A 1.284127 117A 1.345671 118A 1.366937 119A 1.382504 120A 1.393495 121A 1.396169 122A 1.420852 123A 1.429809 124A 1.433827 125A 1.456336 126A 1.470025 127A 1.473816 128A 1.485469 129A 1.493288 130A 1.511059 131A 1.518667 132A 1.536522 133A 1.536944 134A 1.563198 135A 1.571251 136A 1.573763 137A 1.604142 138A 1.630371 139A 1.647880 140A 1.655677 141A 1.657852 142A 1.668682 143A 1.678471 144A 1.693940 145A 1.702429 146A 1.721728 147A 1.733035 148A 1.739715 149A 1.751439 150A 1.754353 151A 1.763519 152A 1.783337 153A 1.793898 154A 1.808320 155A 1.813988 156A 1.823467 157A 1.858925 158A 1.865488 159A 1.880263 160A 1.890188 161A 1.911251 162A 1.920636 163A 1.930862 164A 1.949032 165A 1.966947 166A 1.989441 167A 2.011265 168A 2.019321 169A 2.047290 170A 2.063730 171A 2.082794 172A 2.084493 173A 2.093069 174A 2.107873 175A 2.127163 176A 2.172003 177A 2.183301 178A 2.206532 179A 2.215998 180A 2.243988 181A 2.263043 182A 2.287594 183A 2.297657 184A 2.319646 185A 2.334728 186A 2.402053 187A 2.453745 188A 2.505552 189A 2.542310 190A 2.555391 191A 2.572436 192A 2.613402 193A 2.633256 194A 2.660880 195A 2.721857 196A 2.762608 197A 2.772113 198A 2.858989 199A 2.897113 200A 2.953326 201A 3.012153 202A 3.081841 203A 3.201056 204A 3.263855 205A 3.275638 206A 3.391831 207A 3.413171 208A 3.626614 209A 3.661356 210A 3.748231 211A 3.768662 212A 3.768901 213A 3.792454 214A 3.813534 215A 3.820806 216A 3.843766 217A 3.853550 218A 3.876893 219A 3.909855 220A 3.942758 221A 3.973567 222A 3.991474 223A 4.013380 224A 4.031543 225A 4.052317 226A 4.078493 227A 4.102502 228A 4.126762 229A 4.144882 230A 4.168147 231A 4.186577 232A 4.203356 233A 4.220625 234A 4.271564 235A 4.322460 236A 4.328510 237A 4.346678 238A 4.356463 239A 4.374812 240A 4.417629 241A 4.484233 242A 4.493669 243A 4.505726 244A 4.532224 245A 4.536941 246A 4.542896 247A 4.583558 248A 4.641366 249A 4.659324 250A 4.703687 251A 4.734809 252A 4.749776 253A 4.767577 254A 4.789289 255A 4.804676 256A 4.812429 257A 4.832220 258A 4.839515 259A 4.858885 260A 4.869296 261A 4.873990 262A 4.889653 263A 4.925944 264A 4.933254 265A 4.946520 266A 4.951676 267A 4.964036 268A 4.979707 269A 4.991978 270A 5.003273 271A 5.009223 272A 5.020361 273A 5.039361 274A 5.044969 275A 5.073347 276A 5.078324 277A 5.108454 278A 5.114412 279A 5.131273 280A 5.138553 281A 5.174717 282A 5.190336 283A 5.193944 284A 5.204364 285A 5.218971 286A 5.261010 287A 5.307463 288A 5.315383 289A 5.347068 290A 5.378562 291A 5.391710 292A 5.409142 293A 5.460201 294A 5.508127 295A 5.522353 296A 5.559028 297A 5.578501 298A 5.596308 299A 5.647150 300A 5.673307 301A 5.718008 302A 5.784966 303A 5.876228 304A 5.940855 305A 5.966127 306A 6.010122 307A 6.046902 308A 6.047938 309A 6.168337 310A 6.176423 311A 6.281755 312A 6.308373 313A 6.336890 314A 6.430377 315A 6.451060 316A 6.496264 317A 6.566791 318A 6.578799 319A 6.590704 320A 6.629341 321A 6.677965 322A 6.714931 323A 6.736096 324A 6.870694 325A 6.877408 326A 6.910412 327A 6.922875 328A 7.023248 329A 7.085147 330A 7.155833 331A 7.193818 332A 7.235120 333A 7.379724 334A 7.422550 335A 7.448906 336A 7.480380 337A 7.508666 338A 7.549683 339A 7.560812 340A 7.601091 341A 7.689068 342A 7.716424 343A 7.740255 344A 7.785854 345A 7.898475 346A 7.962291 347A 7.976957 348A 8.031862 349A 8.049414 350A 8.158258 351A 8.216777 352A 8.288701 353A 8.439203 354A 8.478071 355A 8.805639 356A 8.838732 357A 8.935441 358A 8.958878 359A 9.047672 360A 9.544386 361A 9.572476 362A 9.634766 363A 9.686454 364A 9.935114 365A 9.988929 366A 11.556671 367A 11.795290 368A 15.055604 369A 15.134172 370A 15.457931 371A 35.588386 372A 35.623569 373A 35.931252 374A 44.031414 375A 67.496298 376A 67.647147 377A 94.824171 378A 94.930064 379A 95.341144 380A 119.024336 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358012516774 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6421347632601737 Two-Electron Energy = 227.8985546380924347 Total Energy = -296.7435801251677390 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 118.1079 Electronic Dipole Moment: [e a0] X: -30.8927 Y: -83.7026 Z: -122.8312 Dipole Moment: [e a0] X: -1.1884 Y: -3.2201 Z: -4.7234 Total: 5.8388 Dipole Moment: [D] X: -3.0205 Y: -8.1846 Z: -12.0056 Total: 14.8407 *** tstop() called on g1 at Wed Mar 13 12:47:43 2019 Module time: user time = 93.54 seconds = 1.56 minutes system time = 0.53 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 1983.06 seconds = 33.05 minutes system time = 19.73 seconds = 0.33 minutes total time = 648 seconds = 10.80 minutes *** tstart() called on g1 *** at Wed Mar 13 12:47:43 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435801251677390 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2136447989910313 [Eh] Opposite-Spin Energy = -0.3863737493983073 [Eh] Correlation Energy = -0.6000185483893385 [Eh] Total Energy = -297.3435986735570964 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0712149329970104 [Eh] SCS Opposite-Spin Energy = -0.4636484992779687 [Eh] SCS Correlation Energy = -0.5348634322749791 [Eh] SCS Total Energy = -297.2784435574426993 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:47:46 2019 Module time: user time = 9.92 seconds = 0.17 minutes system time = 0.28 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1992.98 seconds = 33.22 minutes system time = 20.01 seconds = 0.33 minutes total time = 651 seconds = 10.85 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34359867355710) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:47:46 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12396 B = 0.01294 C = 0.01254 [cm^-1] Rotational constants: A = 3716.08313 B = 387.95197 C = 375.82517 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5844192782E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.08905561156749 -2.41089e+02 6.48371e-02 @DF-RHF iter 1: -243.23036386504063 -2.14131e+00 8.13039e-03 @DF-RHF iter 2: -243.36179009097717 -1.31426e-01 3.34759e-03 DIIS @DF-RHF iter 3: -243.38585779481525 -2.40677e-02 7.94988e-04 DIIS @DF-RHF iter 4: -243.38813149083410 -2.27370e-03 1.98808e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38830708969695 -1.75599e-04 6.40555e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38830709152768 -1.83073e-09 3.56934e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794631 2A -15.792939 3A -15.792552 4A -11.601660 5A -11.447907 6A -1.526005 7A -1.390380 8A -1.376233 9A -1.136540 10A -1.038394 11A -0.980515 12A -0.941067 13A -0.865679 14A -0.862051 15A -0.828401 16A -0.801791 17A -0.747143 18A -0.728283 19A -0.624134 20A -0.594782 Virtual: 21A -0.019269 22A 0.003219 23A 0.020403 24A 0.025345 25A 0.048159 26A 0.061780 27A 0.080886 28A 0.107502 29A 0.115810 30A 0.119490 31A 0.141312 32A 0.155368 33A 0.185103 34A 0.193186 35A 0.277645 36A 0.321220 37A 0.325850 38A 0.380975 39A 0.481747 40A 0.498465 41A 0.519370 42A 0.544321 43A 0.562807 44A 0.573638 45A 0.646351 46A 0.695268 47A 0.701839 48A 0.721761 49A 0.722752 50A 0.741193 51A 0.762441 52A 0.779408 53A 0.806661 54A 0.814674 55A 0.861324 56A 0.864196 57A 0.882784 58A 0.908309 59A 0.925785 60A 0.937120 61A 0.944846 62A 0.956047 63A 0.977220 64A 1.043635 65A 1.057552 66A 1.067040 67A 1.120793 68A 1.140756 69A 1.171960 70A 1.234752 71A 1.269608 72A 1.302024 73A 1.315137 74A 1.342219 75A 1.394334 76A 1.399995 77A 1.471561 78A 1.497594 79A 1.505329 80A 1.539842 81A 1.618217 82A 1.672106 83A 1.755987 84A 1.805223 85A 1.862820 86A 1.888444 87A 1.917853 88A 1.931546 89A 1.959455 90A 1.984718 91A 2.002859 92A 2.023657 93A 2.036676 94A 2.077824 95A 2.103310 96A 2.115299 97A 2.172472 98A 2.271211 99A 2.339353 100A 2.421023 101A 2.424023 102A 2.440965 103A 2.505847 104A 2.562170 105A 2.613125 106A 2.632051 107A 2.653084 108A 2.686389 109A 2.778080 110A 2.801500 111A 2.927094 112A 2.973302 113A 3.069491 114A 3.115275 115A 3.144486 116A 3.176133 117A 3.200306 118A 3.263700 119A 3.349021 120A 3.388941 121A 3.419103 122A 3.812206 123A 3.878932 124A 7.717723 125A 7.726718 126A 7.812438 127A 9.209230 128A 10.130767 129A 10.141178 130A 10.168562 131A 10.266821 132A 10.371641 133A 54.015925 134A 54.049280 135A 54.407619 136A 128.503313 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38830709152768 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9205056635173605 Two-Electron Energy = 266.0891666876623276 Total Energy = -243.3883070915276789 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12396 B = 0.01294 C = 0.01254 [cm^-1] Rotational constants: A = 3716.08313 B = 387.95197 C = 375.82517 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2442417755E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52246185430567 -2.43522e+02 1.00266e-02 @DF-RHF iter 1: -243.66263188645283 -1.40170e-01 3.15114e-04 @DF-RHF iter 2: -243.66349593984418 -8.64053e-04 5.52567e-05 DIIS @DF-RHF iter 3: -243.66355318396648 -5.72441e-05 2.04696e-05 DIIS @DF-RHF iter 4: -243.66356198790839 -8.80394e-06 4.83682e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66356279197879 -8.04070e-07 9.57033e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66356279197896 -1.70530e-13 6.95938e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789425 2A -15.789336 3A -15.786608 4A -11.595568 5A -11.440069 6A -1.535051 7A -1.400330 8A -1.386952 9A -1.142884 10A -1.041875 11A -0.976807 12A -0.938114 13A -0.861584 14A -0.858772 15A -0.826152 16A -0.797489 17A -0.745459 18A -0.727137 19A -0.622132 20A -0.592761 Virtual: 21A -0.082494 22A -0.065812 23A -0.061341 24A -0.051833 25A -0.029557 26A -0.023655 27A -0.018708 28A -0.009734 29A -0.006538 30A -0.002876 31A 0.019946 32A 0.034562 33A 0.038885 34A 0.047746 35A 0.056335 36A 0.058239 37A 0.068996 38A 0.072465 39A 0.085827 40A 0.088079 41A 0.094780 42A 0.100282 43A 0.107520 44A 0.119461 45A 0.121877 46A 0.131088 47A 0.142903 48A 0.155965 49A 0.163593 50A 0.166513 51A 0.171478 52A 0.182652 53A 0.185003 54A 0.195502 55A 0.198457 56A 0.205466 57A 0.208881 58A 0.216254 59A 0.219580 60A 0.223539 61A 0.234451 62A 0.241712 63A 0.251741 64A 0.260772 65A 0.263751 66A 0.278529 67A 0.283737 68A 0.292558 69A 0.294899 70A 0.301101 71A 0.307649 72A 0.317844 73A 0.319254 74A 0.330354 75A 0.335912 76A 0.344291 77A 0.346995 78A 0.354861 79A 0.363019 80A 0.374883 81A 0.378524 82A 0.399603 83A 0.403520 84A 0.408521 85A 0.416553 86A 0.430835 87A 0.435309 88A 0.438940 89A 0.448826 90A 0.459128 91A 0.467938 92A 0.479360 93A 0.497158 94A 0.509375 95A 0.519581 96A 0.523581 97A 0.545198 98A 0.554732 99A 0.563004 100A 0.571131 101A 0.580126 102A 0.602231 103A 0.619622 104A 0.625270 105A 0.638545 106A 0.643651 107A 0.656022 108A 0.669226 109A 0.689313 110A 0.697027 111A 0.709999 112A 0.715609 113A 0.727061 114A 0.737736 115A 0.744725 116A 0.758007 117A 0.773172 118A 0.778827 119A 0.782522 120A 0.803070 121A 0.809284 122A 0.823654 123A 0.829986 124A 0.856295 125A 0.863968 126A 0.887355 127A 0.904396 128A 0.917291 129A 0.934433 130A 0.956609 131A 0.969249 132A 0.978204 133A 0.980973 134A 1.022655 135A 1.026810 136A 1.031968 137A 1.059032 138A 1.069712 139A 1.076660 140A 1.101852 141A 1.105227 142A 1.135209 143A 1.141021 144A 1.161091 145A 1.189760 146A 1.197887 147A 1.215745 148A 1.232680 149A 1.242534 150A 1.262604 151A 1.286102 152A 1.297091 153A 1.307410 154A 1.327018 155A 1.329015 156A 1.356966 157A 1.383226 158A 1.392703 159A 1.411002 160A 1.434624 161A 1.461356 162A 1.464041 163A 1.489220 164A 1.508906 165A 1.532255 166A 1.558177 167A 1.577470 168A 1.606434 169A 1.622218 170A 1.643236 171A 1.652428 172A 1.665652 173A 1.724797 174A 1.731047 175A 1.735476 176A 1.836457 177A 1.857489 178A 1.871226 179A 1.881872 180A 1.887105 181A 1.893958 182A 1.912283 183A 1.937831 184A 1.952791 185A 1.969187 186A 1.983729 187A 1.993866 188A 2.001537 189A 2.016900 190A 2.044823 191A 2.066278 192A 2.087494 193A 2.110752 194A 2.135237 195A 2.186752 196A 2.211741 197A 2.233883 198A 2.237315 199A 2.267037 200A 2.312283 201A 2.316437 202A 2.341580 203A 2.376676 204A 2.418500 205A 2.434256 206A 2.460426 207A 2.530510 208A 2.545385 209A 2.638803 210A 2.670923 211A 2.723739 212A 2.751902 213A 2.777710 214A 2.823893 215A 2.844016 216A 2.896560 217A 2.912420 218A 2.942510 219A 2.967419 220A 2.979968 221A 2.999707 222A 3.031240 223A 3.051064 224A 3.066216 225A 3.094477 226A 3.120850 227A 3.161207 228A 3.170328 229A 3.193431 230A 3.223946 231A 3.233639 232A 3.239399 233A 3.271920 234A 3.298580 235A 3.301727 236A 3.311334 237A 3.345427 238A 3.349661 239A 3.365217 240A 3.378586 241A 3.400780 242A 3.422622 243A 3.426408 244A 3.456925 245A 3.487993 246A 3.492542 247A 3.549966 248A 3.570675 249A 3.575567 250A 3.596048 251A 3.631506 252A 3.644021 253A 3.654744 254A 3.667794 255A 3.684010 256A 3.704586 257A 3.752516 258A 3.769186 259A 3.812446 260A 3.848845 261A 3.882874 262A 3.932057 263A 3.937503 264A 3.949785 265A 4.027826 266A 4.033253 267A 4.051800 268A 4.058279 269A 4.115520 270A 4.134911 271A 4.148167 272A 4.159196 273A 4.200882 274A 4.216483 275A 4.222473 276A 4.230024 277A 4.243173 278A 4.249570 279A 4.291225 280A 4.308636 281A 4.313519 282A 4.325326 283A 4.363537 284A 4.373272 285A 4.399262 286A 4.433123 287A 4.442297 288A 4.443246 289A 4.463732 290A 4.497632 291A 4.513911 292A 4.559228 293A 4.572104 294A 4.604900 295A 4.615823 296A 4.639448 297A 4.682106 298A 4.723292 299A 4.835590 300A 4.876115 301A 4.920531 302A 4.948656 303A 4.971317 304A 4.978472 305A 4.991335 306A 5.002632 307A 5.025146 308A 5.038711 309A 5.051617 310A 5.086841 311A 5.134123 312A 5.169187 313A 5.210041 314A 5.247767 315A 5.275768 316A 5.279185 317A 5.342591 318A 5.388680 319A 5.406132 320A 5.422373 321A 5.470517 322A 5.501961 323A 5.527347 324A 5.572510 325A 5.582481 326A 5.595539 327A 5.627926 328A 5.647855 329A 5.687734 330A 5.754222 331A 5.780479 332A 5.815765 333A 5.843309 334A 5.859666 335A 5.889591 336A 5.893936 337A 5.957814 338A 6.005791 339A 6.015767 340A 6.040539 341A 6.087194 342A 6.116253 343A 6.159746 344A 6.184043 345A 6.320961 346A 6.445696 347A 6.603769 348A 6.740676 349A 6.820038 350A 6.984314 351A 7.055519 352A 7.135495 353A 7.169719 354A 7.319906 355A 10.069475 356A 10.070321 357A 10.072394 358A 10.092917 359A 10.107490 360A 10.131245 361A 10.160075 362A 10.200376 363A 10.296009 364A 10.604682 365A 12.574606 366A 12.584163 367A 12.668543 368A 12.683959 369A 12.755770 370A 17.174739 371A 24.422085 372A 24.746584 373A 34.040420 374A 34.120247 375A 34.525090 376A 84.095570 377A 84.136801 378A 84.491965 379A 88.417385 380A 289.118240 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66356279197896 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5041790813212401 Two-Electron Energy = 266.3975844050149249 Total Energy = -243.6635627919789613 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0104 Y: 0.5639 Z: 0.0069 Dipole Moment: [e a0] X: 0.0104 Y: 0.5639 Z: 0.0069 Total: 0.5640 Dipole Moment: [D] X: 0.0263 Y: 1.4332 Z: 0.0176 Total: 1.4336 *** tstop() called on g1 at Wed Mar 13 12:48:21 2019 Module time: user time = 101.07 seconds = 1.68 minutes system time = 0.73 seconds = 0.01 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 2094.06 seconds = 34.90 minutes system time = 20.74 seconds = 0.35 minutes total time = 686 seconds = 11.43 minutes *** tstart() called on g1 *** at Wed Mar 13 12:48:21 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6635627919789613 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394295081902941 [Eh] Opposite-Spin Energy = -0.8072840730035468 [Eh] Correlation Energy = -1.0467135811938408 [Eh] Total Energy = -244.7102763731728032 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798098360634314 [Eh] SCS Opposite-Spin Energy = -0.9687408876042560 [Eh] SCS Correlation Energy = -1.0485507236676874 [Eh] SCS Total Energy = -244.7121135156466494 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:48:25 2019 Module time: user time = 10.91 seconds = 0.18 minutes system time = 0.36 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2104.97 seconds = 35.08 minutes system time = 21.10 seconds = 0.35 minutes total time = 690 seconds = 11.50 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71027637317280) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:48:25 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12396 B = 0.01294 C = 0.01254 [cm^-1] Rotational constants: A = 3716.08313 B = 387.95197 C = 375.82517 [MHz] Nuclear repulsion = 358.161757172706075 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.5844192782E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.44729158130713 -2.88447e+02 2.12258e-01 @DF-RHF iter 1: -434.67669385442701 -1.46229e+02 1.94689e-01 @DF-RHF iter 2: -441.42734288903728 -6.75065e+00 1.64549e-01 DIIS @DF-RHF iter 3: -491.65152045669009 -5.02242e+01 1.04415e-01 DIIS @DF-RHF iter 4: -469.66387251903603 2.19876e+01 1.03968e-01 DIIS @DF-RHF iter 5: -535.40915710142394 -6.57453e+01 2.61877e-02 DIIS @DF-RHF iter 6: -539.31739858064998 -3.90824e+00 1.67550e-02 DIIS @DF-RHF iter 7: -540.00059395467463 -6.83195e-01 6.94074e-03 DIIS @DF-RHF iter 8: -540.11402109503194 -1.13427e-01 3.56728e-03 SOSCF, nmicro = 12 @DF-RHF iter 9: -540.16012674718593 -4.61057e-02 2.21444e-04 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.16059106131149 -4.64314e-04 6.55607e-06 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.16059128439360 -2.23082e-07 3.29712e-09 SOSCF, nmicro = 11 @DF-RHF iter 12: -540.16059128439315 4.54747e-13 1.41540e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.640063 2A -15.639717 3A -15.614239 4A -11.439181 5A -11.322750 6A -7.572752 7A -5.421613 8A -5.421283 9A -5.420941 10A -2.115914 11A -2.115646 12A -2.115368 13A -2.115206 14A -2.115151 15A -1.368474 16A -1.237811 17A -1.217992 18A -0.998726 19A -0.887565 20A -0.825191 21A -0.784709 22A -0.753451 23A -0.714132 24A -0.702074 25A -0.674577 26A -0.658968 27A -0.602389 28A -0.600706 29A -0.473253 30A -0.450267 31A -0.250307 32A -0.250262 33A -0.209544 Virtual: 34A 0.126793 35A 0.151765 36A 0.161962 37A 0.168454 38A 0.198067 39A 0.212121 40A 0.233758 41A 0.240473 42A 0.253141 43A 0.313871 44A 0.400175 45A 0.460353 46A 0.470432 47A 0.518773 48A 0.552881 49A 0.604798 50A 0.619752 51A 0.634524 52A 0.649562 53A 0.656978 54A 0.672744 55A 0.689752 56A 0.699537 57A 0.718422 58A 0.743455 59A 0.755734 60A 0.779623 61A 0.783107 62A 0.821631 63A 0.835161 64A 0.843603 65A 0.851231 66A 0.869932 67A 0.872191 68A 0.919467 69A 0.948851 70A 1.007371 71A 1.024498 72A 1.035590 73A 1.041589 74A 1.079454 75A 1.101871 76A 1.152132 77A 1.254583 78A 1.273268 79A 1.357851 80A 1.376762 81A 1.447874 82A 1.450499 83A 1.489730 84A 1.522893 85A 1.549255 86A 1.556643 87A 1.626991 88A 1.638968 89A 1.661846 90A 1.738849 91A 1.808947 92A 1.897982 93A 1.958121 94A 1.992804 95A 2.021783 96A 2.059630 97A 2.072511 98A 2.102311 99A 2.124832 100A 2.154584 101A 2.171423 102A 2.181187 103A 2.214054 104A 2.250636 105A 2.265814 106A 2.315164 107A 2.419274 108A 2.474166 109A 2.554584 110A 2.581775 111A 2.588006 112A 2.646743 113A 2.708515 114A 2.769435 115A 2.782020 116A 2.811243 117A 2.842927 118A 2.923548 119A 2.931745 120A 3.076166 121A 3.131306 122A 3.203825 123A 3.249014 124A 3.279927 125A 3.330084 126A 3.361701 127A 3.416620 128A 3.508729 129A 3.546475 130A 3.568185 131A 3.970357 132A 4.036469 133A 19.354180 134A 19.373218 135A 19.578683 136A 56.638578 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.16059128439315 => Energetics <= Nuclear Repulsion Energy = 358.1617571727060749 One-Electron Energy = -1561.1842534964011975 Two-Electron Energy = 662.8619050393019734 Total Energy = -540.1605912843931492 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12396 B = 0.01294 C = 0.01254 [cm^-1] Rotational constants: A = 3716.08313 B = 387.95197 C = 375.82517 [MHz] Nuclear repulsion = 358.161757172706189 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2442417755E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.29952798342742 -5.40300e+02 1.00803e-02 @DF-RHF iter 1: -540.45141403106607 -1.51886e-01 3.36076e-04 @DF-RHF iter 2: -540.45314369405605 -1.72966e-03 7.43179e-05 DIIS @DF-RHF iter 3: -540.45331031016428 -1.66616e-04 3.49524e-05 DIIS @DF-RHF iter 4: -540.45334070564468 -3.03955e-05 1.06707e-05 SOSCF, nmicro = 11 @DF-RHF iter 5: -540.45334695263307 -6.24699e-06 1.66425e-08 SOSCF, nmicro = 11 @DF-RHF iter 6: -540.45334695264285 -9.77707e-12 9.26235e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.639700 2A -15.638448 3A -15.614723 4A -11.437528 5A -11.315902 6A -7.593754 7A -5.442248 8A -5.441993 9A -5.441886 10A -2.136784 11A -2.136490 12A -2.136433 13A -2.136291 14A -2.136176 15A -1.381747 16A -1.251369 17A -1.232837 18A -1.007383 19A -0.894148 20A -0.825293 21A -0.785314 22A -0.768464 23A -0.713595 24A -0.702676 25A -0.676835 26A -0.656919 27A -0.602811 28A -0.601496 29A -0.475604 30A -0.451650 31A -0.266882 32A -0.266705 33A -0.224404 Virtual: 34A 0.039082 35A 0.057536 36A 0.060664 37A 0.085734 38A 0.088506 39A 0.092657 40A 0.095709 41A 0.110907 42A 0.117238 43A 0.131304 44A 0.147059 45A 0.152832 46A 0.158806 47A 0.166410 48A 0.174783 49A 0.194698 50A 0.206512 51A 0.209684 52A 0.222158 53A 0.234617 54A 0.239838 55A 0.245911 56A 0.253641 57A 0.265738 58A 0.272828 59A 0.279483 60A 0.283969 61A 0.289739 62A 0.292681 63A 0.299169 64A 0.309672 65A 0.315058 66A 0.319913 67A 0.326915 68A 0.330194 69A 0.332695 70A 0.344356 71A 0.350464 72A 0.353383 73A 0.360526 74A 0.373988 75A 0.376150 76A 0.382119 77A 0.407746 78A 0.410101 79A 0.414167 80A 0.420966 81A 0.426179 82A 0.435596 83A 0.441408 84A 0.446393 85A 0.456718 86A 0.463313 87A 0.470602 88A 0.477646 89A 0.487402 90A 0.491283 91A 0.494853 92A 0.507243 93A 0.514659 94A 0.523180 95A 0.535843 96A 0.543813 97A 0.548344 98A 0.550940 99A 0.559148 100A 0.568340 101A 0.572761 102A 0.587086 103A 0.589475 104A 0.597919 105A 0.607640 106A 0.615927 107A 0.639215 108A 0.658051 109A 0.670990 110A 0.675364 111A 0.690568 112A 0.697046 113A 0.706605 114A 0.720947 115A 0.733475 116A 0.747199 117A 0.758328 118A 0.767439 119A 0.783381 120A 0.799091 121A 0.806276 122A 0.828066 123A 0.848531 124A 0.859762 125A 0.867458 126A 0.899509 127A 0.904849 128A 0.907604 129A 0.921401 130A 0.937668 131A 0.947005 132A 0.951963 133A 0.959884 134A 0.994243 135A 1.011140 136A 1.025982 137A 1.034764 138A 1.049615 139A 1.060388 140A 1.088587 141A 1.099206 142A 1.103368 143A 1.108813 144A 1.136587 145A 1.139310 146A 1.153121 147A 1.157575 148A 1.177806 149A 1.191853 150A 1.215897 151A 1.230078 152A 1.246546 153A 1.265168 154A 1.272502 155A 1.284737 156A 1.298498 157A 1.317053 158A 1.325461 159A 1.331659 160A 1.342297 161A 1.354216 162A 1.360365 163A 1.375772 164A 1.395376 165A 1.410074 166A 1.438214 167A 1.449136 168A 1.454699 169A 1.471257 170A 1.481746 171A 1.512174 172A 1.529045 173A 1.550914 174A 1.558822 175A 1.582711 176A 1.590839 177A 1.600267 178A 1.634207 179A 1.649267 180A 1.660924 181A 1.676621 182A 1.705907 183A 1.716861 184A 1.741731 185A 1.755877 186A 1.764351 187A 1.770140 188A 1.793214 189A 1.804062 190A 1.828111 191A 1.850460 192A 1.863897 193A 1.865141 194A 1.922315 195A 1.944759 196A 1.953361 197A 1.989650 198A 2.037158 199A 2.052213 200A 2.079292 201A 2.084445 202A 2.096249 203A 2.126740 204A 2.137097 205A 2.152847 206A 2.176259 207A 2.208662 208A 2.233793 209A 2.251470 210A 2.309367 211A 2.354981 212A 2.404779 213A 2.464999 214A 2.558708 215A 2.592407 216A 2.625477 217A 2.685619 218A 2.775956 219A 2.811273 220A 2.843059 221A 2.891187 222A 2.915318 223A 2.956812 224A 2.988979 225A 3.026159 226A 3.050787 227A 3.065924 228A 3.099464 229A 3.118691 230A 3.122445 231A 3.173738 232A 3.186349 233A 3.213463 234A 3.232244 235A 3.263420 236A 3.294152 237A 3.302981 238A 3.325780 239A 3.356861 240A 3.373990 241A 3.385470 242A 3.411262 243A 3.432606 244A 3.444159 245A 3.452873 246A 3.468486 247A 3.475643 248A 3.489264 249A 3.498134 250A 3.510113 251A 3.524645 252A 3.560544 253A 3.570859 254A 3.608909 255A 3.611075 256A 3.635035 257A 3.640894 258A 3.655414 259A 3.692725 260A 3.699452 261A 3.718930 262A 3.735275 263A 3.738090 264A 3.748246 265A 3.772611 266A 3.791711 267A 3.796669 268A 3.805888 269A 3.820945 270A 3.854108 271A 3.858836 272A 3.888166 273A 3.928245 274A 3.952611 275A 3.990717 276A 4.000073 277A 4.016246 278A 4.075087 279A 4.090846 280A 4.093251 281A 4.169108 282A 4.180064 283A 4.197456 284A 4.210192 285A 4.267958 286A 4.286431 287A 4.296837 288A 4.309932 289A 4.342994 290A 4.355850 291A 4.366248 292A 4.367690 293A 4.387104 294A 4.399709 295A 4.445656 296A 4.452278 297A 4.471509 298A 4.510642 299A 4.516212 300A 4.541357 301A 4.558055 302A 4.575925 303A 4.582833 304A 4.596170 305A 4.629768 306A 4.657770 307A 4.705419 308A 4.712885 309A 4.746492 310A 4.758407 311A 4.779655 312A 4.810046 313A 4.874366 314A 4.970780 315A 5.020429 316A 5.053963 317A 5.089292 318A 5.098712 319A 5.131504 320A 5.139578 321A 5.147397 322A 5.160086 323A 5.171517 324A 5.197574 325A 5.204059 326A 5.252839 327A 5.293243 328A 5.327360 329A 5.347787 330A 5.388591 331A 5.414185 332A 5.419398 333A 5.493969 334A 5.523095 335A 5.553833 336A 5.572519 337A 5.607903 338A 5.643902 339A 5.676416 340A 5.706910 341A 5.723690 342A 5.740360 343A 5.775989 344A 5.789391 345A 5.833185 346A 5.907514 347A 5.924593 348A 5.964255 349A 5.981893 350A 5.999356 351A 6.028141 352A 6.047617 353A 6.114626 354A 6.157599 355A 6.170882 356A 6.193525 357A 6.237672 358A 6.260126 359A 6.308381 360A 6.338881 361A 6.473212 362A 6.594378 363A 6.755546 364A 6.890871 365A 6.974404 366A 7.140520 367A 7.210573 368A 7.285966 369A 7.325015 370A 7.474336 371A 24.578610 372A 24.871882 373A 34.192819 374A 34.280895 375A 34.681117 376A 35.460194 377A 35.495329 378A 35.803139 379A 43.902621 380A 118.896817 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.45334695264285 => Energetics <= Nuclear Repulsion Energy = 358.1617571727061886 One-Electron Energy = -1561.1612327360180643 Two-Electron Energy = 662.5461286106691432 Total Energy = -540.4533469526428462 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 118.1079 Electronic Dipole Moment: [e a0] X: -30.6784 Y: -82.6090 Z: -122.1385 Dipole Moment: [e a0] X: -0.9741 Y: -2.1265 Z: -4.0306 Total: 4.6601 Dipole Moment: [D] X: -2.4758 Y: -5.4051 Z: -10.2447 Total: 11.8448 *** tstop() called on g1 at Wed Mar 13 12:49:04 2019 Module time: user time = 119.75 seconds = 2.00 minutes system time = 1.11 seconds = 0.02 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 2224.73 seconds = 37.08 minutes system time = 22.21 seconds = 0.37 minutes total time = 729 seconds = 12.15 minutes *** tstart() called on g1 *** at Wed Mar 13 12:49:04 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4533469526428462 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4673245850625973 [Eh] Opposite-Spin Energy = -1.2092329369369907 [Eh] Correlation Energy = -1.6765575219995881 [Eh] Total Energy = -542.1299044746424443 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1557748616875324 [Eh] SCS Opposite-Spin Energy = -1.4510795243243888 [Eh] SCS Correlation Energy = -1.6068543860119213 [Eh] SCS Total Energy = -542.0602013386547924 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:49:09 2019 Module time: user time = 14.21 seconds = 0.24 minutes system time = 0.47 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2238.94 seconds = 37.32 minutes system time = 22.68 seconds = 0.38 minutes total time = 734 seconds = 12.23 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.12990447464244) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.053875046730 0.000000000000 0.000000000000 2 -542.129904474642 -47.709188294687 -47.709188294687 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.5 -47.709188 Molecule: Setting geometry variable R to 2.600000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:49:09 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12197 B = 0.01234 C = 0.01196 [cm^-1] Rotational constants: A = 3656.44213 B = 370.07112 C = 358.67911 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6132793580E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061780746320 -3.09706e+01 2.06874e-01 @DF-RHF iter 1: -174.32324226029104 -1.43353e+02 2.12348e-01 @DF-RHF iter 2: -289.98307881381328 -1.15660e+02 1.21490e-01 DIIS @DF-RHF iter 3: -295.16457740895862 -5.18150e+00 2.58379e-02 DIIS @DF-RHF iter 4: -296.66682349788448 -1.50225e+00 6.54484e-03 DIIS @DF-RHF iter 5: -296.72496262704931 -5.81391e-02 1.18433e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72853031467901 -3.56769e-03 2.53296e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72853685126512 -6.53659e-06 8.01106e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72853685133532 -7.02016e-11 6.12627e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.442321 2A -5.290927 3A -5.290558 4A -5.290533 5A -1.984443 6A -1.984329 7A -1.984309 8A -1.983944 9A -1.983941 10A -0.587867 11A -0.108788 12A -0.108759 13A -0.108021 Virtual: 14A 0.211031 15A 0.275529 16A 0.302267 17A 0.343703 18A 0.353840 19A 0.367157 20A 0.417486 21A 0.445247 22A 0.468301 23A 0.516784 24A 0.568415 25A 0.590534 26A 0.626105 27A 0.641992 28A 0.662644 29A 0.704081 30A 0.714187 31A 0.742344 32A 0.771424 33A 0.791816 34A 0.813461 35A 0.836440 36A 0.844317 37A 0.871512 38A 0.877233 39A 0.897875 40A 0.920703 41A 0.942923 42A 0.953829 43A 0.978481 44A 1.056965 45A 1.080319 46A 1.137717 47A 1.173290 48A 1.231712 49A 1.273094 50A 1.290594 51A 1.385757 52A 1.421617 53A 1.638366 54A 1.712536 55A 1.789444 56A 1.860884 57A 1.890327 58A 1.917930 59A 1.964725 60A 2.032601 61A 2.059834 62A 2.110009 63A 2.178795 64A 2.209259 65A 2.219424 66A 2.241127 67A 2.265519 68A 2.293727 69A 2.306333 70A 2.353864 71A 2.373427 72A 2.419082 73A 2.444831 74A 2.462218 75A 2.499606 76A 2.524663 77A 2.535551 78A 2.560041 79A 2.631867 80A 2.726721 81A 2.770728 82A 2.811900 83A 2.856500 84A 2.954042 85A 2.997244 86A 3.021111 87A 3.074278 88A 3.101372 89A 3.171190 90A 3.200293 91A 3.253504 92A 3.272544 93A 3.352316 94A 3.373132 95A 3.406409 96A 3.490013 97A 3.561051 98A 3.564722 99A 3.647755 100A 3.716680 101A 4.018612 102A 4.070147 103A 4.100535 104A 4.153329 105A 4.189367 106A 4.231067 107A 4.338270 108A 4.403093 109A 4.423316 110A 4.465392 111A 4.510626 112A 4.524284 113A 4.536409 114A 4.603218 115A 4.756334 116A 4.924795 117A 5.047271 118A 5.134054 119A 5.192242 120A 5.285969 121A 5.316942 122A 5.555925 123A 5.965091 124A 6.323690 125A 6.361627 126A 6.461633 127A 6.486847 128A 19.475483 129A 19.477968 130A 19.614642 131A 19.673535 132A 19.794847 133A 26.822377 134A 26.972647 135A 27.107908 136A 56.753723 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72853685133532 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1595935208735000 Two-Electron Energy = 228.4310566695381510 Total Energy = -296.7285368513353205 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12197 B = 0.01234 C = 0.01196 [cm^-1] Rotational constants: A = 3656.44213 B = 370.07112 C = 358.67911 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2540238129E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73301541496141 -2.96733e+02 7.97657e-04 @DF-RHF iter 1: -296.74254209958832 -9.52668e-03 1.08585e-04 @DF-RHF iter 2: -296.74344433667147 -9.02237e-04 3.52166e-05 DIIS @DF-RHF iter 3: -296.74357208421702 -1.27748e-04 1.06193e-05 DIIS @DF-RHF iter 4: -296.74357722510410 -5.14089e-06 3.50290e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357806091263 -8.35809e-07 3.19737e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357806091251 1.13687e-13 2.94870e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464629 2A -5.312813 3A -5.312812 4A -5.312811 5A -2.006710 6A -2.006709 7A -2.006709 8A -2.006704 9A -2.006704 10A -0.607678 11A -0.126062 12A -0.126058 13A -0.126031 Virtual: 14A 0.141859 15A 0.166861 16A 0.172484 17A 0.176975 18A 0.192241 19A 0.205961 20A 0.221117 21A 0.234835 22A 0.243146 23A 0.266685 24A 0.277533 25A 0.287008 26A 0.302303 27A 0.306909 28A 0.314264 29A 0.335358 30A 0.340873 31A 0.349275 32A 0.354993 33A 0.366284 34A 0.371600 35A 0.377682 36A 0.387164 37A 0.397679 38A 0.406510 39A 0.411446 40A 0.412909 41A 0.419163 42A 0.426195 43A 0.441283 44A 0.446337 45A 0.454921 46A 0.463106 47A 0.469512 48A 0.482934 49A 0.487251 50A 0.495765 51A 0.500439 52A 0.511464 53A 0.524966 54A 0.528921 55A 0.534339 56A 0.545370 57A 0.551772 58A 0.564418 59A 0.566225 60A 0.577285 61A 0.586138 62A 0.597464 63A 0.600498 64A 0.605908 65A 0.614277 66A 0.621669 67A 0.627073 68A 0.630708 69A 0.653236 70A 0.656894 71A 0.668883 72A 0.682651 73A 0.694741 74A 0.703020 75A 0.706110 76A 0.719961 77A 0.721182 78A 0.727906 79A 0.737305 80A 0.751378 81A 0.755643 82A 0.776698 83A 0.793747 84A 0.801029 85A 0.811124 86A 0.824825 87A 0.834736 88A 0.853270 89A 0.854043 90A 0.871400 91A 0.878875 92A 0.886011 93A 0.904504 94A 0.912803 95A 0.925790 96A 0.929696 97A 0.943568 98A 0.957863 99A 0.963498 100A 0.979070 101A 0.997671 102A 1.008278 103A 1.014333 104A 1.037710 105A 1.050481 106A 1.069512 107A 1.073001 108A 1.089193 109A 1.121053 110A 1.135615 111A 1.149846 112A 1.166566 113A 1.185028 114A 1.224559 115A 1.251341 116A 1.278023 117A 1.343138 118A 1.365307 119A 1.382940 120A 1.392090 121A 1.392615 122A 1.414678 123A 1.424574 124A 1.430906 125A 1.450462 126A 1.462143 127A 1.469053 128A 1.485304 129A 1.494175 130A 1.511571 131A 1.516790 132A 1.530800 133A 1.535930 134A 1.557707 135A 1.568832 136A 1.573254 137A 1.601441 138A 1.622380 139A 1.644325 140A 1.652623 141A 1.657518 142A 1.663504 143A 1.674867 144A 1.684917 145A 1.696231 146A 1.717454 147A 1.729707 148A 1.736175 149A 1.743804 150A 1.751461 151A 1.759116 152A 1.776438 153A 1.791248 154A 1.797570 155A 1.811285 156A 1.816255 157A 1.854852 158A 1.864451 159A 1.869028 160A 1.882484 161A 1.901972 162A 1.914940 163A 1.924091 164A 1.945323 165A 1.959696 166A 1.985255 167A 2.009506 168A 2.014005 169A 2.029370 170A 2.065511 171A 2.077952 172A 2.080777 173A 2.089020 174A 2.109889 175A 2.125378 176A 2.168317 177A 2.174535 178A 2.197059 179A 2.208822 180A 2.230452 181A 2.256501 182A 2.282845 183A 2.294938 184A 2.312530 185A 2.323671 186A 2.404589 187A 2.449486 188A 2.501855 189A 2.537750 190A 2.551280 191A 2.567518 192A 2.606608 193A 2.627625 194A 2.656986 195A 2.713602 196A 2.756518 197A 2.767541 198A 2.852728 199A 2.893725 200A 2.951513 201A 3.008446 202A 3.079092 203A 3.197832 204A 3.259516 205A 3.271393 206A 3.387788 207A 3.409561 208A 3.624164 209A 3.659126 210A 3.746731 211A 3.764315 212A 3.764783 213A 3.785930 214A 3.807444 215A 3.818115 216A 3.833752 217A 3.843418 218A 3.868661 219A 3.902830 220A 3.936577 221A 3.973809 222A 3.988023 223A 4.010243 224A 4.028018 225A 4.042929 226A 4.075732 227A 4.094260 228A 4.112681 229A 4.142842 230A 4.163402 231A 4.185554 232A 4.199474 233A 4.216725 234A 4.269707 235A 4.317317 236A 4.326107 237A 4.344948 238A 4.354056 239A 4.373378 240A 4.408744 241A 4.479816 242A 4.484176 243A 4.500698 244A 4.529956 245A 4.533097 246A 4.537384 247A 4.581045 248A 4.636279 249A 4.653982 250A 4.700560 251A 4.732821 252A 4.746091 253A 4.763544 254A 4.777735 255A 4.799120 256A 4.804653 257A 4.824039 258A 4.835613 259A 4.848705 260A 4.862008 261A 4.870498 262A 4.885872 263A 4.916785 264A 4.926394 265A 4.939308 266A 4.949277 267A 4.959954 268A 4.974334 269A 4.987696 270A 4.999789 271A 5.004746 272A 5.013939 273A 5.032948 274A 5.038950 275A 5.066410 276A 5.073924 277A 5.103400 278A 5.111199 279A 5.125086 280A 5.135121 281A 5.166923 282A 5.185560 283A 5.189623 284A 5.199103 285A 5.210296 286A 5.255571 287A 5.276680 288A 5.312879 289A 5.346024 290A 5.373422 291A 5.384241 292A 5.406097 293A 5.453933 294A 5.489086 295A 5.517568 296A 5.554986 297A 5.571390 298A 5.590298 299A 5.642445 300A 5.668237 301A 5.714166 302A 5.779284 303A 5.873324 304A 5.937088 305A 5.961349 306A 6.006872 307A 6.041360 308A 6.045141 309A 6.166411 310A 6.170723 311A 6.279167 312A 6.304657 313A 6.333711 314A 6.426752 315A 6.447269 316A 6.490052 317A 6.559733 318A 6.575555 319A 6.585914 320A 6.624291 321A 6.670741 322A 6.711615 323A 6.729010 324A 6.868551 325A 6.872963 326A 6.901894 327A 6.917364 328A 7.020515 329A 7.079899 330A 7.153730 331A 7.191946 332A 7.230817 333A 7.374513 334A 7.416476 335A 7.444778 336A 7.474086 337A 7.504441 338A 7.544711 339A 7.556560 340A 7.597771 341A 7.683086 342A 7.708208 343A 7.738136 344A 7.781671 345A 7.895745 346A 7.956092 347A 7.974241 348A 8.024272 349A 8.045847 350A 8.154015 351A 8.210397 352A 8.284542 353A 8.434849 354A 8.473890 355A 8.800004 356A 8.833724 357A 8.931252 358A 8.955172 359A 9.042711 360A 9.541062 361A 9.567658 362A 9.629333 363A 9.682712 364A 9.931829 365A 9.972208 366A 11.555135 367A 11.790101 368A 15.052802 369A 15.128348 370A 15.453324 371A 35.576593 372A 35.607917 373A 35.906134 374A 43.998054 375A 67.490189 376A 67.644889 377A 94.821026 378A 94.923428 379A 95.336010 380A 119.015856 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357806091251 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6422952719601653 Two-Electron Energy = 227.8987172110476251 Total Energy = -296.7435780609125686 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 122.8322 Electronic Dipole Moment: [e a0] X: -30.8927 Y: -83.7026 Z: -127.7447 Dipole Moment: [e a0] X: -1.1884 Y: -3.2201 Z: -4.9125 Total: 5.9928 Dipole Moment: [D] X: -3.0206 Y: -8.1847 Z: -12.4864 Total: 15.2323 *** tstop() called on g1 at Wed Mar 13 12:49:54 2019 Module time: user time = 85.71 seconds = 1.43 minutes system time = 0.56 seconds = 0.01 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 2325.06 seconds = 38.75 minutes system time = 23.24 seconds = 0.39 minutes total time = 779 seconds = 12.98 minutes *** tstart() called on g1 *** at Wed Mar 13 12:49:54 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435780609125118 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2134722378999722 [Eh] Opposite-Spin Energy = -0.3857917129384647 [Eh] Correlation Energy = -0.5992639508384370 [Eh] Total Energy = -297.3428420117509745 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0711574126333241 [Eh] SCS Opposite-Spin Energy = -0.4629500555261576 [Eh] SCS Correlation Energy = -0.5341074681594817 [Eh] SCS Total Energy = -297.2776855290720164 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:49:58 2019 Module time: user time = 9.62 seconds = 0.16 minutes system time = 0.30 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2334.68 seconds = 38.91 minutes system time = 23.54 seconds = 0.39 minutes total time = 783 seconds = 13.05 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34284201175097) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:49:58 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12197 B = 0.01234 C = 0.01196 [cm^-1] Rotational constants: A = 3656.44213 B = 370.07112 C = 358.67911 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6132793580E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.08995772468151 -2.41090e+02 6.46930e-02 @DF-RHF iter 1: -243.23035481801998 -2.14040e+00 8.12983e-03 @DF-RHF iter 2: -243.36178764969605 -1.31433e-01 3.34642e-03 DIIS @DF-RHF iter 3: -243.38584074529120 -2.40531e-02 7.94888e-04 DIIS @DF-RHF iter 4: -243.38811383144295 -2.27309e-03 1.98688e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38828932467595 -1.75493e-04 6.40704e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38828932650597 -1.83002e-09 3.57705e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794592 2A -15.792898 3A -15.792657 4A -11.601661 5A -11.447886 6A -1.526016 7A -1.390383 8A -1.376257 9A -1.136532 10A -1.038391 11A -0.980524 12A -0.941117 13A -0.865685 14A -0.862085 15A -0.828394 16A -0.801784 17A -0.747142 18A -0.728264 19A -0.624161 20A -0.594787 Virtual: 21A -0.019436 22A 0.003486 23A 0.020417 24A 0.025335 25A 0.047832 26A 0.061276 27A 0.080806 28A 0.107376 29A 0.115854 30A 0.119511 31A 0.141378 32A 0.154798 33A 0.183282 34A 0.188812 35A 0.276681 36A 0.320879 37A 0.325777 38A 0.380047 39A 0.481485 40A 0.498263 41A 0.519367 42A 0.544513 43A 0.562806 44A 0.571686 45A 0.642398 46A 0.695534 47A 0.701767 48A 0.721803 49A 0.722864 50A 0.741415 51A 0.762938 52A 0.781051 53A 0.804827 54A 0.816013 55A 0.851837 56A 0.865121 57A 0.883413 58A 0.907432 59A 0.933934 60A 0.937312 61A 0.942792 62A 0.953376 63A 0.971711 64A 1.042129 65A 1.059796 66A 1.065118 67A 1.116958 68A 1.137585 69A 1.166745 70A 1.230818 71A 1.267823 72A 1.300852 73A 1.307362 74A 1.328249 75A 1.388037 76A 1.398371 77A 1.440631 78A 1.488460 79A 1.496990 80A 1.526734 81A 1.618172 82A 1.671445 83A 1.754092 84A 1.800345 85A 1.862200 86A 1.888185 87A 1.914361 88A 1.930212 89A 1.957653 90A 1.982991 91A 1.996909 92A 2.019265 93A 2.027831 94A 2.076149 95A 2.102216 96A 2.113521 97A 2.171750 98A 2.270726 99A 2.338447 100A 2.420755 101A 2.423908 102A 2.440103 103A 2.505612 104A 2.562027 105A 2.611370 106A 2.631775 107A 2.652774 108A 2.686205 109A 2.778019 110A 2.801478 111A 2.927068 112A 2.973127 113A 3.069172 114A 3.115284 115A 3.144086 116A 3.174852 117A 3.198686 118A 3.262149 119A 3.347252 120A 3.388095 121A 3.419112 122A 3.811747 123A 3.878312 124A 7.716215 125A 7.722826 126A 7.795488 127A 9.199348 128A 10.131377 129A 10.138973 130A 10.164767 131A 10.247808 132A 10.343633 133A 54.002157 134A 54.027153 135A 54.332832 136A 128.484150 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38828932650597 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9202107448365950 Two-Electron Energy = 266.0888895340032718 Total Energy = -243.3882893265059693 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12197 B = 0.01234 C = 0.01196 [cm^-1] Rotational constants: A = 3656.44213 B = 370.07112 C = 358.67911 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2540238129E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52244834094020 -2.43522e+02 1.00262e-02 @DF-RHF iter 1: -243.66276375420330 -1.40315e-01 3.15376e-04 @DF-RHF iter 2: -243.66363499349663 -8.71239e-04 5.53630e-05 DIIS @DF-RHF iter 3: -243.66369281958924 -5.78261e-05 2.04938e-05 DIIS @DF-RHF iter 4: -243.66370168404703 -8.86446e-06 4.87430e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66370250433897 -8.20292e-07 9.81856e-10 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66370250433872 2.55795e-13 4.64365e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789456 2A -15.789367 3A -15.786793 4A -11.595633 5A -11.440087 6A -1.535104 7A -1.400377 8A -1.387016 9A -1.142916 10A -1.041918 11A -0.976860 12A -0.938189 13A -0.861626 14A -0.858839 15A -0.826184 16A -0.797526 17A -0.745492 18A -0.727156 19A -0.622186 20A -0.592799 Virtual: 21A -0.082391 22A -0.065375 23A -0.061040 24A -0.051146 25A -0.029516 26A -0.024095 27A -0.018904 28A -0.010175 29A -0.006604 30A -0.003401 31A 0.018861 32A 0.034612 33A 0.038962 34A 0.047656 35A 0.056131 36A 0.058358 37A 0.069447 38A 0.072527 39A 0.086069 40A 0.088353 41A 0.094764 42A 0.100184 43A 0.107677 44A 0.118743 45A 0.121225 46A 0.130848 47A 0.142020 48A 0.155577 49A 0.162848 50A 0.165394 51A 0.171000 52A 0.181736 53A 0.183884 54A 0.194150 55A 0.197747 56A 0.204432 57A 0.207646 58A 0.214890 59A 0.218174 60A 0.223276 61A 0.233640 62A 0.241169 63A 0.250229 64A 0.260420 65A 0.263429 66A 0.279822 67A 0.283421 68A 0.292465 69A 0.293956 70A 0.300220 71A 0.306525 72A 0.316805 73A 0.319306 74A 0.330305 75A 0.334886 76A 0.343435 77A 0.346104 78A 0.353053 79A 0.363025 80A 0.374641 81A 0.378387 82A 0.398832 83A 0.402400 84A 0.408104 85A 0.415171 86A 0.430242 87A 0.435132 88A 0.438703 89A 0.447648 90A 0.458809 91A 0.467383 92A 0.478174 93A 0.495455 94A 0.503533 95A 0.518632 96A 0.523241 97A 0.541315 98A 0.554250 99A 0.561497 100A 0.569922 101A 0.579434 102A 0.600314 103A 0.616483 104A 0.624208 105A 0.636595 106A 0.640778 107A 0.653899 108A 0.665923 109A 0.688574 110A 0.693316 111A 0.707526 112A 0.712815 113A 0.721813 114A 0.735860 115A 0.740616 116A 0.753591 117A 0.771648 118A 0.778311 119A 0.781590 120A 0.801969 121A 0.807523 122A 0.822565 123A 0.829191 124A 0.852453 125A 0.864345 126A 0.884521 127A 0.904100 128A 0.918485 129A 0.935692 130A 0.955962 131A 0.968571 132A 0.974948 133A 0.981010 134A 1.018973 135A 1.024185 136A 1.027957 137A 1.048868 138A 1.069508 139A 1.071636 140A 1.099873 141A 1.104688 142A 1.133983 143A 1.139388 144A 1.159307 145A 1.190816 146A 1.198264 147A 1.215835 148A 1.229067 149A 1.240171 150A 1.256677 151A 1.277468 152A 1.293753 153A 1.305041 154A 1.324910 155A 1.332115 156A 1.353749 157A 1.382103 158A 1.391650 159A 1.406154 160A 1.434243 161A 1.462216 162A 1.464186 163A 1.490704 164A 1.510179 165A 1.531500 166A 1.558553 167A 1.578012 168A 1.604960 169A 1.622625 170A 1.642723 171A 1.651785 172A 1.665220 173A 1.718922 174A 1.728592 175A 1.734390 176A 1.833530 177A 1.868791 178A 1.871413 179A 1.880422 180A 1.882569 181A 1.886022 182A 1.905971 183A 1.936264 184A 1.950191 185A 1.969828 186A 1.974032 187A 1.995254 188A 1.999267 189A 2.011481 190A 2.038070 191A 2.063906 192A 2.075233 193A 2.103182 194A 2.115875 195A 2.184303 196A 2.208492 197A 2.225748 198A 2.233715 199A 2.263741 200A 2.304748 201A 2.314692 202A 2.336200 203A 2.371543 204A 2.413881 205A 2.432558 206A 2.457057 207A 2.513851 208A 2.544838 209A 2.639342 210A 2.667359 211A 2.705157 212A 2.748022 213A 2.775867 214A 2.823707 215A 2.841697 216A 2.892959 217A 2.910467 218A 2.940361 219A 2.967204 220A 2.979143 221A 2.998955 222A 3.030543 223A 3.049268 224A 3.065481 225A 3.093372 226A 3.119494 227A 3.160324 228A 3.169295 229A 3.190424 230A 3.219229 231A 3.232801 232A 3.238097 233A 3.271920 234A 3.297489 235A 3.300024 236A 3.309841 237A 3.342727 238A 3.346677 239A 3.359800 240A 3.374912 241A 3.391446 242A 3.410813 243A 3.423838 244A 3.451598 245A 3.481499 246A 3.491249 247A 3.545750 248A 3.567759 249A 3.574022 250A 3.594594 251A 3.622292 252A 3.641226 253A 3.653959 254A 3.666535 255A 3.677891 256A 3.703176 257A 3.750418 258A 3.765326 259A 3.808618 260A 3.848149 261A 3.882273 262A 3.930378 263A 3.936711 264A 3.949014 265A 4.026143 266A 4.032614 267A 4.049462 268A 4.057640 269A 4.115343 270A 4.134796 271A 4.145594 272A 4.157023 273A 4.198750 274A 4.213721 275A 4.221367 276A 4.227424 277A 4.240658 278A 4.248501 279A 4.288294 280A 4.307504 281A 4.309615 282A 4.321100 283A 4.359105 284A 4.370481 285A 4.395363 286A 4.407518 287A 4.436013 288A 4.442032 289A 4.462973 290A 4.487429 291A 4.512528 292A 4.556913 293A 4.571393 294A 4.602676 295A 4.615678 296A 4.638125 297A 4.680524 298A 4.721101 299A 4.833654 300A 4.875208 301A 4.919912 302A 4.948618 303A 4.970553 304A 4.975150 305A 4.990480 306A 5.001070 307A 5.024177 308A 5.037625 309A 5.050590 310A 5.084424 311A 5.131320 312A 5.167431 313A 5.209202 314A 5.246799 315A 5.275371 316A 5.277540 317A 5.341765 318A 5.388267 319A 5.405614 320A 5.419604 321A 5.467673 322A 5.500794 323A 5.525259 324A 5.568683 325A 5.581737 326A 5.591438 327A 5.623317 328A 5.645497 329A 5.686331 330A 5.752333 331A 5.780405 332A 5.815346 333A 5.839639 334A 5.857809 335A 5.888667 336A 5.892637 337A 5.953311 338A 6.002092 339A 6.015003 340A 6.038133 341A 6.086900 342A 6.114490 343A 6.158128 344A 6.179801 345A 6.319429 346A 6.445224 347A 6.603330 348A 6.739870 349A 6.819347 350A 6.982403 351A 7.055076 352A 7.135134 353A 7.169013 354A 7.319735 355A 10.066874 356A 10.069075 357A 10.069913 358A 10.085362 359A 10.102628 360A 10.124941 361A 10.149958 362A 10.184633 363A 10.275047 364A 10.571603 365A 12.573376 366A 12.581084 367A 12.658796 368A 12.673210 369A 12.734537 370A 17.142573 371A 24.420109 372A 24.746485 373A 34.040395 374A 34.118367 375A 34.523817 376A 84.084188 377A 84.120849 378A 84.465804 379A 88.378819 380A 289.091619 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66370250433872 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5024204632231886 Two-Electron Energy = 266.3956860745571475 Total Energy = -243.6637025043386870 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0102 Y: 0.5634 Z: 0.0050 Dipole Moment: [e a0] X: 0.0102 Y: 0.5634 Z: 0.0050 Total: 0.5635 Dipole Moment: [D] X: 0.0258 Y: 1.4320 Z: 0.0126 Total: 1.4323 *** tstop() called on g1 at Wed Mar 13 12:50:32 2019 Module time: user time = 100.57 seconds = 1.68 minutes system time = 0.76 seconds = 0.01 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 2435.25 seconds = 40.59 minutes system time = 24.30 seconds = 0.41 minutes total time = 817 seconds = 13.62 minutes *** tstart() called on g1 *** at Wed Mar 13 12:50:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6637025043387155 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394200785088202 [Eh] Opposite-Spin Energy = -0.8072410877778602 [Eh] Correlation Energy = -1.0466611662866803 [Eh] Total Energy = -244.7103636706253837 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798066928362734 [Eh] SCS Opposite-Spin Energy = -0.9686893053334322 [Eh] SCS Correlation Energy = -1.0484959981697055 [Eh] SCS Total Energy = -244.7121985025084143 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:50:36 2019 Module time: user time = 10.59 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2445.84 seconds = 40.76 minutes system time = 24.65 seconds = 0.41 minutes total time = 821 seconds = 13.68 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71036367062538) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:50:36 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12197 B = 0.01234 C = 0.01196 [cm^-1] Rotational constants: A = 3656.44213 B = 370.07112 C = 358.67911 [MHz] Nuclear repulsion = 353.916206840512757 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6132793580E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.44025814102400 -2.88440e+02 2.09776e-01 @DF-RHF iter 1: -434.12914979003369 -1.45689e+02 1.94530e-01 @DF-RHF iter 2: -441.26268196031140 -7.13353e+00 1.64117e-01 DIIS @DF-RHF iter 3: -492.60965405083533 -5.13470e+01 1.06007e-01 DIIS @DF-RHF iter 4: -470.57669903610565 2.20330e+01 1.01110e-01 DIIS @DF-RHF iter 5: -533.51038183483604 -6.29337e+01 2.82718e-02 DIIS @DF-RHF iter 6: -539.28508360493015 -5.77470e+00 1.69730e-02 DIIS @DF-RHF iter 7: -540.01461713681135 -7.29534e-01 6.93246e-03 DIIS @DF-RHF iter 8: -540.12746603538278 -1.12849e-01 3.77762e-03 SOSCF, nmicro = 11 @DF-RHF iter 9: -540.17990773169015 -5.24417e-02 2.65115e-04 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.18061875995761 -7.11028e-04 9.60254e-06 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.18061932401656 -5.64059e-07 8.21091e-09 SOSCF, nmicro = 11 @DF-RHF iter 12: -540.18061932401747 -9.09495e-13 3.04940e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.642364 2A -15.641941 3A -15.617067 4A -11.441754 5A -11.323983 6A -7.571400 7A -5.420025 8A -5.419951 9A -5.419726 10A -2.114161 11A -2.113995 12A -2.113986 13A -2.113854 14A -2.113686 15A -1.369790 16A -1.239340 17A -1.218310 18A -1.000025 19A -0.889121 20A -0.826615 21A -0.785639 22A -0.746296 23A -0.716042 24A -0.702954 25A -0.677010 26A -0.660447 27A -0.604021 28A -0.602585 29A -0.472932 30A -0.450346 31A -0.247709 32A -0.247676 33A -0.217064 Virtual: 34A 0.125472 35A 0.151304 36A 0.160878 37A 0.166718 38A 0.196616 39A 0.211090 40A 0.232800 41A 0.239330 42A 0.252200 43A 0.312671 44A 0.397697 45A 0.459826 46A 0.469336 47A 0.516566 48A 0.554469 49A 0.603508 50A 0.624970 51A 0.635428 52A 0.651345 53A 0.656653 54A 0.673763 55A 0.691616 56A 0.696311 57A 0.720135 58A 0.746658 59A 0.754555 60A 0.774496 61A 0.779490 62A 0.816418 63A 0.828988 64A 0.834015 65A 0.848980 66A 0.868118 67A 0.870098 68A 0.917709 69A 0.946584 70A 1.003198 71A 1.019521 72A 1.026230 73A 1.034706 74A 1.076990 75A 1.095804 76A 1.147884 77A 1.249188 78A 1.270941 79A 1.355628 80A 1.371699 81A 1.444326 82A 1.447571 83A 1.479673 84A 1.490611 85A 1.543133 86A 1.553643 87A 1.616345 88A 1.633397 89A 1.655714 90A 1.737676 91A 1.807219 92A 1.895327 93A 1.953238 94A 1.991104 95A 2.020117 96A 2.055293 97A 2.070498 98A 2.099606 99A 2.122548 100A 2.148199 101A 2.168676 102A 2.172286 103A 2.211025 104A 2.248531 105A 2.262855 106A 2.313118 107A 2.417245 108A 2.471973 109A 2.553125 110A 2.580444 111A 2.586177 112A 2.645079 113A 2.706760 114A 2.766633 115A 2.780286 116A 2.809881 117A 2.841675 118A 2.922120 119A 2.930384 120A 3.074872 121A 3.129983 122A 3.202093 123A 3.247587 124A 3.277945 125A 3.327415 126A 3.358990 127A 3.413451 128A 3.506256 129A 3.544271 130A 3.566200 131A 3.968216 132A 4.034101 133A 19.346001 134A 19.360166 135A 19.535082 136A 56.625793 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.18061932401747 => Energetics <= Nuclear Repulsion Energy = 353.9162068405127570 One-Electron Energy = -1552.7100240064937680 Two-Electron Energy = 658.6131978419634834 Total Energy = -540.1806193240174707 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12197 B = 0.01234 C = 0.01196 [cm^-1] Rotational constants: A = 3656.44213 B = 370.07112 C = 358.67911 [MHz] Nuclear repulsion = 353.916206840512757 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2540238129E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.31947211405350 -5.40319e+02 1.00737e-02 @DF-RHF iter 1: -540.47076193081386 -1.51290e-01 3.34718e-04 @DF-RHF iter 2: -540.47243527590228 -1.67335e-03 7.11562e-05 DIIS @DF-RHF iter 3: -540.47258932903594 -1.54053e-04 3.23108e-05 DIIS @DF-RHF iter 4: -540.47261541869761 -2.60897e-05 9.85321e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.47262032323090 -4.90453e-06 1.05744e-08 SOSCF, nmicro = 11 @DF-RHF iter 6: -540.47262032323556 -4.66116e-12 6.78528e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.641459 2A -15.640262 3A -15.616744 4A -11.439428 5A -11.316828 6A -7.592179 7A -5.440560 8A -5.440457 9A -5.440352 10A -2.134937 11A -2.134931 12A -2.134752 13A -2.134586 14A -2.134484 15A -1.382521 16A -1.252427 17A -1.232648 18A -1.008302 19A -0.895228 20A -0.826259 21A -0.785651 22A -0.761775 23A -0.715061 24A -0.703101 25A -0.678872 26A -0.657979 27A -0.604364 28A -0.602500 29A -0.474652 30A -0.451343 31A -0.264168 32A -0.264105 33A -0.232490 Virtual: 34A 0.038329 35A 0.057519 36A 0.060737 37A 0.085694 38A 0.089209 39A 0.092594 40A 0.095522 41A 0.109987 42A 0.116193 43A 0.130584 44A 0.146617 45A 0.152333 46A 0.158093 47A 0.165956 48A 0.173863 49A 0.194299 50A 0.205510 51A 0.209345 52A 0.221341 53A 0.232985 54A 0.239449 55A 0.244119 56A 0.252235 57A 0.264558 58A 0.273530 59A 0.279982 60A 0.283090 61A 0.288354 62A 0.292429 63A 0.298323 64A 0.310616 65A 0.314219 66A 0.318516 67A 0.325551 68A 0.328376 69A 0.331806 70A 0.343476 71A 0.349340 72A 0.352349 73A 0.360171 74A 0.373431 75A 0.375278 76A 0.381177 77A 0.407052 78A 0.409769 79A 0.413267 80A 0.420072 81A 0.425712 82A 0.434537 83A 0.440662 84A 0.446435 85A 0.455708 86A 0.460907 87A 0.469673 88A 0.475674 89A 0.485261 90A 0.490514 91A 0.493612 92A 0.507421 93A 0.513204 94A 0.522284 95A 0.532318 96A 0.543858 97A 0.547171 98A 0.549517 99A 0.559481 100A 0.567348 101A 0.569020 102A 0.586171 103A 0.587861 104A 0.596907 105A 0.606224 106A 0.614341 107A 0.636209 108A 0.655223 109A 0.669295 110A 0.670018 111A 0.687110 112A 0.696361 113A 0.699886 114A 0.717985 115A 0.729369 116A 0.743318 117A 0.755152 118A 0.765846 119A 0.778449 120A 0.796659 121A 0.801356 122A 0.825594 123A 0.846559 124A 0.858472 125A 0.864685 126A 0.898440 127A 0.903318 128A 0.906828 129A 0.918598 130A 0.936460 131A 0.943675 132A 0.950084 133A 0.958791 134A 0.993179 135A 1.010733 136A 1.022475 137A 1.025907 138A 1.045271 139A 1.056787 140A 1.087922 141A 1.097157 142A 1.101979 143A 1.109429 144A 1.136520 145A 1.137687 146A 1.153154 147A 1.155810 148A 1.177109 149A 1.191839 150A 1.219426 151A 1.231580 152A 1.246049 153A 1.263196 154A 1.268945 155A 1.280823 156A 1.299247 157A 1.317365 158A 1.322759 159A 1.327228 160A 1.339583 161A 1.352869 162A 1.355490 163A 1.377059 164A 1.396493 165A 1.405414 166A 1.429322 167A 1.443266 168A 1.455445 169A 1.467778 170A 1.479114 171A 1.504692 172A 1.524629 173A 1.545477 174A 1.550409 175A 1.577531 176A 1.583496 177A 1.596742 178A 1.629701 179A 1.647948 180A 1.659412 181A 1.673665 182A 1.701065 183A 1.714922 184A 1.732447 185A 1.753777 186A 1.761997 187A 1.769008 188A 1.785607 189A 1.802934 190A 1.813726 191A 1.844849 192A 1.859590 193A 1.864359 194A 1.924008 195A 1.943352 196A 1.950945 197A 1.990525 198A 2.029103 199A 2.043620 200A 2.074802 201A 2.079664 202A 2.088824 203A 2.120207 204A 2.133495 205A 2.151292 206A 2.169895 207A 2.205601 208A 2.241050 209A 2.251828 210A 2.306725 211A 2.351641 212A 2.401422 213A 2.461638 214A 2.557120 215A 2.591336 216A 2.614688 217A 2.684545 218A 2.775393 219A 2.809209 220A 2.842957 221A 2.891071 222A 2.913760 223A 2.955689 224A 2.988438 225A 3.023992 226A 3.048665 227A 3.062947 228A 3.095099 229A 3.117267 230A 3.121234 231A 3.171934 232A 3.184171 233A 3.210986 234A 3.226138 235A 3.261886 236A 3.291043 237A 3.301358 238A 3.322936 239A 3.356626 240A 3.372719 241A 3.384427 242A 3.408614 243A 3.431391 244A 3.442409 245A 3.451979 246A 3.459039 247A 3.467722 248A 3.485751 249A 3.499286 250A 3.507985 251A 3.517431 252A 3.558176 253A 3.568969 254A 3.606506 255A 3.610111 256A 3.633849 257A 3.638220 258A 3.656153 259A 3.691627 260A 3.694631 261A 3.715419 262A 3.733149 263A 3.741097 264A 3.745819 265A 3.770996 266A 3.786247 267A 3.793283 268A 3.798721 269A 3.816006 270A 3.842431 271A 3.859568 272A 3.875842 273A 3.915429 274A 3.926530 275A 3.978961 276A 3.993172 277A 4.014373 278A 4.073708 279A 4.083220 280A 4.091578 281A 4.167732 282A 4.176851 283A 4.194840 284A 4.206656 285A 4.265708 286A 4.285778 287A 4.294623 288A 4.306321 289A 4.340020 290A 4.354013 291A 4.363680 292A 4.365241 293A 4.385412 294A 4.393682 295A 4.442348 296A 4.450985 297A 4.468271 298A 4.506137 299A 4.511883 300A 4.537393 301A 4.553810 302A 4.574389 303A 4.579533 304A 4.594430 305A 4.628063 306A 4.656406 307A 4.700249 308A 4.711473 309A 4.739516 310A 4.756839 311A 4.776057 312A 4.806654 313A 4.871605 314A 4.969535 315A 5.017708 316A 5.050560 317A 5.066449 318A 5.090097 319A 5.130658 320A 5.137220 321A 5.143300 322A 5.157309 323A 5.169815 324A 5.194936 325A 5.200470 326A 5.247745 327A 5.290217 328A 5.321163 329A 5.345666 330A 5.386978 331A 5.411785 332A 5.416857 333A 5.492329 334A 5.521841 335A 5.552859 336A 5.568639 337A 5.604507 338A 5.641746 339A 5.673172 340A 5.705189 341A 5.718789 342A 5.734551 343A 5.769345 344A 5.783577 345A 5.830560 346A 5.904596 347A 5.923223 348A 5.962979 349A 5.979916 350A 5.994376 351A 6.025419 352A 6.044411 353A 6.108891 354A 6.152787 355A 6.169591 356A 6.189652 357A 6.236309 358A 6.257015 359A 6.305536 360A 6.332813 361A 6.470269 362A 6.592610 363A 6.754005 364A 6.888732 365A 6.972657 366A 7.137569 367A 7.209077 368A 7.284218 369A 7.323312 370A 7.472920 371A 24.574997 372A 24.870834 373A 34.191242 374A 34.277509 375A 34.678323 376A 35.449736 377A 35.480985 378A 35.779138 379A 43.870689 380A 118.889570 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.47262032323556 => Energetics <= Nuclear Repulsion Energy = 353.9162068405127570 One-Electron Energy = -1552.7068438382766544 Two-Electron Energy = 658.3180166745282804 Total Energy = -540.4726203232355601 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 122.8322 Electronic Dipole Moment: [e a0] X: -30.6803 Y: -82.6144 Z: -127.0019 Dipole Moment: [e a0] X: -0.9760 Y: -2.1319 Z: -4.1697 Total: 4.7838 Dipole Moment: [D] X: -2.4808 Y: -5.4188 Z: -10.5984 Total: 12.1591 *** tstop() called on g1 at Wed Mar 13 12:51:13 2019 Module time: user time = 116.71 seconds = 1.95 minutes system time = 1.18 seconds = 0.02 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 2562.56 seconds = 42.71 minutes system time = 25.83 seconds = 0.43 minutes total time = 858 seconds = 14.30 minutes *** tstart() called on g1 *** at Wed Mar 13 12:51:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4726203232355601 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4652514480849516 [Eh] Opposite-Spin Energy = -1.2065521729455584 [Eh] Correlation Energy = -1.6718036210305098 [Eh] Total Energy = -542.1444239442661228 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1550838160283172 [Eh] SCS Opposite-Spin Energy = -1.4478626075346701 [Eh] SCS Correlation Energy = -1.6029464235629873 [Eh] SCS Total Energy = -542.0755667467985859 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:51:18 2019 Module time: user time = 13.85 seconds = 0.23 minutes system time = 0.45 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2576.41 seconds = 42.94 minutes system time = 26.28 seconds = 0.44 minutes total time = 863 seconds = 14.38 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.14442394426612) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.053205682376 0.000000000000 0.000000000000 2 -542.144423944266 -57.240325909351 -57.240325909351 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.6 -57.240326 Molecule: Setting geometry variable R to 2.700000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:51:18 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12016 B = 0.01178 C = 0.01142 [cm^-1] Rotational constants: A = 3602.25903 B = 353.11851 C = 342.42583 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6375087686E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061799630202 -3.09706e+01 2.04711e-01 @DF-RHF iter 1: -173.61931111628783 -1.42649e+02 2.12298e-01 @DF-RHF iter 2: -290.00561477538753 -1.16386e+02 1.21511e-01 DIIS @DF-RHF iter 3: -295.16351185826016 -5.15790e+00 2.58309e-02 DIIS @DF-RHF iter 4: -296.66655892659992 -1.50305e+00 6.55237e-03 DIIS @DF-RHF iter 5: -296.72478914798330 -5.82302e-02 1.18945e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72839644391053 -3.60730e-03 2.57418e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72840323089611 -6.78699e-06 8.35370e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72840323097250 -7.63976e-11 6.14353e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.441982 2A -5.290580 3A -5.290224 4A -5.290202 5A -1.984098 6A -1.983987 7A -1.983969 8A -1.983612 9A -1.983610 10A -0.587591 11A -0.108573 12A -0.108539 13A -0.107736 Virtual: 14A 0.209404 15A 0.273211 16A 0.298550 17A 0.341960 18A 0.352042 19A 0.364460 20A 0.415209 21A 0.443672 22A 0.466368 23A 0.514946 24A 0.562725 25A 0.589929 26A 0.624573 27A 0.640261 28A 0.661849 29A 0.702441 30A 0.714443 31A 0.740341 32A 0.775428 33A 0.791684 34A 0.814349 35A 0.833574 36A 0.843207 37A 0.867733 38A 0.873978 39A 0.896288 40A 0.914236 41A 0.934345 42A 0.942179 43A 0.966487 44A 1.053191 45A 1.075640 46A 1.131633 47A 1.150695 48A 1.222847 49A 1.268835 50A 1.278964 51A 1.379624 52A 1.417948 53A 1.637040 54A 1.710557 55A 1.787083 56A 1.856580 57A 1.887524 58A 1.913483 59A 1.958784 60A 2.019819 61A 2.057905 62A 2.098517 63A 2.176015 64A 2.204313 65A 2.214987 66A 2.231975 67A 2.263916 68A 2.292517 69A 2.303888 70A 2.350581 71A 2.367281 72A 2.414526 73A 2.439589 74A 2.458868 75A 2.496169 76A 2.519416 77A 2.531401 78A 2.556660 79A 2.624019 80A 2.722089 81A 2.767886 82A 2.806834 83A 2.852545 84A 2.945291 85A 2.993545 86A 3.011010 87A 3.065454 88A 3.097211 89A 3.156408 90A 3.195865 91A 3.250182 92A 3.268520 93A 3.348104 94A 3.363912 95A 3.400350 96A 3.486449 97A 3.558461 98A 3.562734 99A 3.643371 100A 3.713476 101A 4.015001 102A 4.066585 103A 4.096422 104A 4.149374 105A 4.185823 106A 4.226652 107A 4.330633 108A 4.397922 109A 4.410185 110A 4.456479 111A 4.506538 112A 4.516814 113A 4.530033 114A 4.595954 115A 4.751010 116A 4.919410 117A 5.038661 118A 5.130118 119A 5.184918 120A 5.284498 121A 5.315085 122A 5.551502 123A 5.961261 124A 6.320412 125A 6.356796 126A 6.456654 127A 6.481737 128A 19.467563 129A 19.469609 130A 19.613085 131A 19.633631 132A 19.791765 133A 26.817930 134A 26.967551 135A 27.094657 136A 56.742991 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72840323097250 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1674033526446692 Two-Electron Energy = 228.4390001216721657 Total Energy = -296.7284032309725035 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12016 B = 0.01178 C = 0.01142 [cm^-1] Rotational constants: A = 3602.25903 B = 353.11851 C = 342.42583 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2605851673E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73287976247690 -2.96733e+02 8.09856e-04 @DF-RHF iter 1: -296.74253528952835 -9.65553e-03 1.08087e-04 @DF-RHF iter 2: -296.74344235094065 -9.07061e-04 3.52335e-05 DIIS @DF-RHF iter 3: -296.74357048512917 -1.28134e-04 1.04292e-05 DIIS @DF-RHF iter 4: -296.74357551250034 -5.02737e-06 3.49505e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357634414355 -8.31643e-07 3.17447e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357634414446 -9.09495e-13 2.90304e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464622 2A -5.312805 3A -5.312805 4A -5.312804 5A -2.006703 6A -2.006702 7A -2.006702 8A -2.006697 9A -2.006697 10A -0.607675 11A -0.126060 12A -0.126056 13A -0.126029 Virtual: 14A 0.140986 15A 0.167886 16A 0.172191 17A 0.177192 18A 0.191803 19A 0.204860 20A 0.219953 21A 0.233564 22A 0.241637 23A 0.265342 24A 0.275789 25A 0.286445 26A 0.301417 27A 0.305690 28A 0.313266 29A 0.333953 30A 0.339222 31A 0.347586 32A 0.353641 33A 0.365348 34A 0.370988 35A 0.377527 36A 0.385106 37A 0.395605 38A 0.405227 39A 0.410035 40A 0.411670 41A 0.417760 42A 0.424625 43A 0.440554 44A 0.446005 45A 0.452369 46A 0.460808 47A 0.468107 48A 0.480592 49A 0.485428 50A 0.494196 51A 0.498556 52A 0.509257 53A 0.523686 54A 0.528126 55A 0.531892 56A 0.543548 57A 0.550127 58A 0.563196 59A 0.565474 60A 0.576321 61A 0.584817 62A 0.596478 63A 0.598403 64A 0.603188 65A 0.613514 66A 0.618454 67A 0.625758 68A 0.628550 69A 0.649172 70A 0.654142 71A 0.667780 72A 0.681931 73A 0.694222 74A 0.701806 75A 0.704325 76A 0.716810 77A 0.719003 78A 0.723951 79A 0.734889 80A 0.747934 81A 0.751692 82A 0.773075 83A 0.792224 84A 0.799876 85A 0.809017 86A 0.820129 87A 0.831273 88A 0.849533 89A 0.850934 90A 0.868500 91A 0.873564 92A 0.883144 93A 0.898910 94A 0.908694 95A 0.923395 96A 0.927259 97A 0.938872 98A 0.952389 99A 0.960282 100A 0.975105 101A 0.995731 102A 1.003471 103A 1.008153 104A 1.029231 105A 1.045628 106A 1.064379 107A 1.069567 108A 1.086778 109A 1.118495 110A 1.133115 111A 1.144677 112A 1.164981 113A 1.182218 114A 1.221226 115A 1.246346 116A 1.273342 117A 1.340920 118A 1.364003 119A 1.381979 120A 1.388688 121A 1.391838 122A 1.409403 123A 1.419463 124A 1.427308 125A 1.444137 126A 1.451494 127A 1.465553 128A 1.483386 129A 1.496609 130A 1.510759 131A 1.515165 132A 1.524829 133A 1.534883 134A 1.551368 135A 1.565756 136A 1.574627 137A 1.595482 138A 1.613448 139A 1.638710 140A 1.649055 141A 1.656919 142A 1.659959 143A 1.667728 144A 1.680716 145A 1.689377 146A 1.712329 147A 1.725158 148A 1.732147 149A 1.735474 150A 1.748495 151A 1.755234 152A 1.767875 153A 1.786020 154A 1.789984 155A 1.807655 156A 1.809326 157A 1.848719 158A 1.853244 159A 1.864644 160A 1.873402 161A 1.895321 162A 1.904400 163A 1.922855 164A 1.941160 165A 1.955199 166A 1.979159 167A 2.003971 168A 2.009682 169A 2.016283 170A 2.064448 171A 2.073321 172A 2.078197 173A 2.086021 174A 2.109935 175A 2.132830 176A 2.159575 177A 2.164317 178A 2.184828 179A 2.203910 180A 2.220556 181A 2.247868 182A 2.278127 183A 2.292649 184A 2.305776 185A 2.318363 186A 2.400105 187A 2.445543 188A 2.499986 189A 2.533200 190A 2.547773 191A 2.563800 192A 2.598044 193A 2.622133 194A 2.653206 195A 2.709979 196A 2.752300 197A 2.763286 198A 2.845869 199A 2.889979 200A 2.948243 201A 3.004693 202A 3.073199 203A 3.194591 204A 3.255174 205A 3.265964 206A 3.383550 207A 3.406564 208A 3.620736 209A 3.656468 210A 3.745333 211A 3.760656 212A 3.761481 213A 3.780607 214A 3.802829 215A 3.816290 216A 3.822230 217A 3.837760 218A 3.860564 219A 3.896994 220A 3.933757 221A 3.972705 222A 3.984797 223A 4.007647 224A 4.024555 225A 4.033596 226A 4.072787 227A 4.085446 228A 4.099040 229A 4.141285 230A 4.159622 231A 4.184084 232A 4.195297 233A 4.212076 234A 4.267297 235A 4.312427 236A 4.323717 237A 4.341972 238A 4.351485 239A 4.371784 240A 4.400203 241A 4.473874 242A 4.476319 243A 4.498146 244A 4.526692 245A 4.529857 246A 4.532862 247A 4.578573 248A 4.631574 249A 4.648814 250A 4.696884 251A 4.730802 252A 4.742137 253A 4.757966 254A 4.767735 255A 4.789869 256A 4.796327 257A 4.817821 258A 4.832384 259A 4.839313 260A 4.856705 261A 4.865373 262A 4.882659 263A 4.908723 264A 4.922811 265A 4.932464 266A 4.947411 267A 4.956302 268A 4.970483 269A 4.983962 270A 4.995785 271A 5.000492 272A 5.008437 273A 5.026019 274A 5.033228 275A 5.060393 276A 5.069177 277A 5.097068 278A 5.107563 279A 5.119007 280A 5.128426 281A 5.158088 282A 5.179324 283A 5.186576 284A 5.194035 285A 5.205939 286A 5.238640 287A 5.256259 288A 5.310344 289A 5.342300 290A 5.369473 291A 5.377028 292A 5.402726 293A 5.447171 294A 5.477346 295A 5.514686 296A 5.550943 297A 5.566630 298A 5.584925 299A 5.638173 300A 5.663475 301A 5.710022 302A 5.773819 303A 5.870364 304A 5.933055 305A 5.956617 306A 6.003493 307A 6.035311 308A 6.043315 309A 6.164344 310A 6.165963 311A 6.276726 312A 6.301128 313A 6.330526 314A 6.422816 315A 6.443600 316A 6.485207 317A 6.554292 318A 6.572407 319A 6.581359 320A 6.620053 321A 6.664252 322A 6.708528 323A 6.722761 324A 6.866358 325A 6.868591 326A 6.893460 327A 6.912445 328A 7.017789 329A 7.075258 330A 7.151710 331A 7.190087 332A 7.226685 333A 7.368997 334A 7.410867 335A 7.440695 336A 7.469027 337A 7.500618 338A 7.540449 339A 7.552470 340A 7.594362 341A 7.677665 342A 7.701530 343A 7.738015 344A 7.777584 345A 7.892241 346A 7.951394 347A 7.971685 348A 8.018920 349A 8.042666 350A 8.150099 351A 8.204663 352A 8.280323 353A 8.430360 354A 8.469994 355A 8.794561 356A 8.829182 357A 8.927147 358A 8.951598 359A 9.037922 360A 9.537718 361A 9.563011 362A 9.623780 363A 9.678944 364A 9.928581 365A 9.958387 366A 11.553607 367A 11.785223 368A 15.049795 369A 15.121704 370A 15.448722 371A 35.566317 372A 35.594075 373A 35.884308 374A 43.969539 375A 67.484716 376A 67.642769 377A 94.817347 378A 94.915607 379A 95.330950 380A 119.008596 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357634414446 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6424401283719590 Two-Electron Energy = 227.8988637842275011 Total Energy = -296.7435763441444578 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 127.5565 Electronic Dipole Moment: [e a0] X: -30.8927 Y: -83.7026 Z: -132.6582 Dipole Moment: [e a0] X: -1.1884 Y: -3.2201 Z: -5.1017 Total: 6.1489 Dipole Moment: [D] X: -3.0206 Y: -8.1848 Z: -12.9672 Total: 15.6289 *** tstop() called on g1 at Wed Mar 13 12:51:46 2019 Module time: user time = 86.38 seconds = 1.44 minutes system time = 0.53 seconds = 0.01 minutes total time = 28 seconds = 0.47 minutes Total time: user time = 2663.18 seconds = 44.39 minutes system time = 26.81 seconds = 0.45 minutes total time = 891 seconds = 14.85 minutes *** tstart() called on g1 *** at Wed Mar 13 12:51:46 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435763441444578 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2133139051108962 [Eh] Opposite-Spin Energy = -0.3852699575749077 [Eh] Correlation Energy = -0.5985838626858039 [Eh] Total Energy = -297.3421602068302718 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0711046350369654 [Eh] SCS Opposite-Spin Energy = -0.4623239490898892 [Eh] SCS Correlation Energy = -0.5334285841268546 [Eh] SCS Total Energy = -297.2770049282713103 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:51:49 2019 Module time: user time = 9.83 seconds = 0.16 minutes system time = 0.31 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2673.01 seconds = 44.55 minutes system time = 27.12 seconds = 0.45 minutes total time = 894 seconds = 14.90 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34216020683027) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:51:49 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12016 B = 0.01178 C = 0.01142 [cm^-1] Rotational constants: A = 3602.25903 B = 353.11851 C = 342.42583 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6375087686E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09050206548494 -2.41091e+02 6.46062e-02 @DF-RHF iter 1: -243.23031028700314 -2.13981e+00 8.12939e-03 @DF-RHF iter 2: -243.36175144908421 -1.31441e-01 3.34533e-03 DIIS @DF-RHF iter 3: -243.38579109548763 -2.40396e-02 7.94790e-04 DIIS @DF-RHF iter 4: -243.38806364981889 -2.27255e-03 1.98583e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38823905206132 -1.75402e-04 6.40884e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38823905388983 -1.82851e-09 3.58394e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794552 2A -15.792856 3A -15.792730 4A -11.601653 5A -11.447865 6A -1.526021 7A -1.390381 8A -1.376273 9A -1.136521 10A -1.038384 11A -0.980525 12A -0.941154 13A -0.865685 14A -0.862108 15A -0.828382 16A -0.801774 17A -0.747134 18A -0.728246 19A -0.624177 20A -0.594786 Virtual: 21A -0.019592 22A 0.003749 23A 0.020455 24A 0.025350 25A 0.047491 26A 0.060851 27A 0.080740 28A 0.107307 29A 0.115890 30A 0.119539 31A 0.141530 32A 0.154266 33A 0.179251 34A 0.187084 35A 0.275488 36A 0.320476 37A 0.325686 38A 0.379140 39A 0.481165 40A 0.498058 41A 0.519354 42A 0.544702 43A 0.562830 44A 0.569730 45A 0.638143 46A 0.695774 47A 0.701706 48A 0.721933 49A 0.722987 50A 0.741614 51A 0.763890 52A 0.782386 53A 0.802122 54A 0.817510 55A 0.846883 56A 0.866394 57A 0.883992 58A 0.906293 59A 0.935615 60A 0.940352 61A 0.942993 62A 0.951845 63A 0.966893 64A 1.040300 65A 1.061830 66A 1.062876 67A 1.112051 68A 1.134060 69A 1.159851 70A 1.227701 71A 1.263005 72A 1.299662 73A 1.301706 74A 1.317916 75A 1.379930 76A 1.397074 77A 1.410280 78A 1.477512 79A 1.488672 80A 1.521443 81A 1.618149 82A 1.670852 83A 1.752320 84A 1.796324 85A 1.861396 86A 1.887907 87A 1.910769 88A 1.929288 89A 1.956470 90A 1.980090 91A 1.990304 92A 2.013583 93A 2.026472 94A 2.074723 95A 2.101338 96A 2.112257 97A 2.171156 98A 2.270343 99A 2.337596 100A 2.420468 101A 2.423795 102A 2.439170 103A 2.505345 104A 2.561879 105A 2.609593 106A 2.631555 107A 2.652582 108A 2.686084 109A 2.777978 110A 2.801458 111A 2.927054 112A 2.972987 113A 3.068883 114A 3.115294 115A 3.143669 116A 3.173493 117A 3.196986 118A 3.260859 119A 3.345474 120A 3.387384 121A 3.419122 122A 3.811339 123A 3.877703 124A 7.715163 125A 7.720467 126A 7.783606 127A 9.192458 128A 10.132289 129A 10.137685 130A 10.161495 131A 10.229350 132A 10.315598 133A 53.990525 134A 54.011442 135A 54.281017 136A 128.469169 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38823905388983 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9201273373340655 Two-Electron Energy = 266.0888563991168780 Total Energy = -243.3882390538898335 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12016 B = 0.01178 C = 0.01142 [cm^-1] Rotational constants: A = 3602.25903 B = 353.11851 C = 342.42583 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2605851673E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52241452505706 -2.43522e+02 1.00255e-02 @DF-RHF iter 1: -243.66284933246001 -1.40435e-01 3.15596e-04 @DF-RHF iter 2: -243.66372703913129 -8.77707e-04 5.54549e-05 DIIS @DF-RHF iter 3: -243.66378539603710 -5.83569e-05 2.05146e-05 DIIS @DF-RHF iter 4: -243.66379431513965 -8.91910e-06 4.90826e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66379515050230 -8.35363e-07 1.00485e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66379515050210 1.98952e-13 4.34167e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789479 2A -15.789389 3A -15.786928 4A -11.595681 5A -11.440101 6A -1.535143 7A -1.400412 8A -1.387063 9A -1.142940 10A -1.041950 11A -0.976900 12A -0.938244 13A -0.861657 14A -0.858889 15A -0.826207 16A -0.797553 17A -0.745515 18A -0.727170 19A -0.622224 20A -0.592826 Virtual: 21A -0.082321 22A -0.064944 23A -0.060741 24A -0.050466 25A -0.029474 26A -0.024516 27A -0.019101 28A -0.010599 29A -0.006668 30A -0.003881 31A 0.017755 32A 0.034651 33A 0.039019 34A 0.047559 35A 0.055833 36A 0.058447 37A 0.069828 38A 0.072490 39A 0.086251 40A 0.088573 41A 0.094812 42A 0.100114 43A 0.107806 44A 0.118049 45A 0.120686 46A 0.130517 47A 0.141119 48A 0.155204 49A 0.161583 50A 0.164584 51A 0.170509 52A 0.180661 53A 0.182699 54A 0.192804 55A 0.196912 56A 0.203371 57A 0.206497 58A 0.213400 59A 0.217133 60A 0.223104 61A 0.232789 62A 0.240815 63A 0.248625 64A 0.260150 65A 0.263098 66A 0.280791 67A 0.283015 68A 0.291969 69A 0.293617 70A 0.299604 71A 0.305136 72A 0.315900 73A 0.319422 74A 0.330150 75A 0.333931 76A 0.342742 77A 0.345356 78A 0.351061 79A 0.363034 80A 0.374445 81A 0.378279 82A 0.397761 83A 0.401411 84A 0.407634 85A 0.414062 86A 0.429548 87A 0.434931 88A 0.438484 89A 0.446370 90A 0.458471 91A 0.466595 92A 0.476607 93A 0.492163 94A 0.498939 95A 0.517786 96A 0.522792 97A 0.538231 98A 0.553717 99A 0.559876 100A 0.568955 101A 0.578556 102A 0.598453 103A 0.613547 104A 0.622997 105A 0.634476 106A 0.637597 107A 0.651859 108A 0.662784 109A 0.688042 110A 0.690005 111A 0.704729 112A 0.710113 113A 0.716818 114A 0.732529 115A 0.738589 116A 0.748934 117A 0.770250 118A 0.777690 119A 0.781026 120A 0.800603 121A 0.805916 122A 0.821574 123A 0.828458 124A 0.847006 125A 0.864818 126A 0.882329 127A 0.903516 128A 0.918826 129A 0.934963 130A 0.955047 131A 0.967674 132A 0.970880 133A 0.981166 134A 1.008735 135A 1.021839 136A 1.025451 137A 1.041951 138A 1.067786 139A 1.069766 140A 1.097870 141A 1.104271 142A 1.132659 143A 1.139567 144A 1.156970 145A 1.191137 146A 1.198414 147A 1.215256 148A 1.225091 149A 1.235632 150A 1.248679 151A 1.271450 152A 1.291034 153A 1.302144 154A 1.321938 155A 1.333368 156A 1.352078 157A 1.381029 158A 1.390007 159A 1.402322 160A 1.434231 161A 1.462135 162A 1.464651 163A 1.492186 164A 1.511474 165A 1.530824 166A 1.558530 167A 1.578552 168A 1.603811 169A 1.623086 170A 1.642138 171A 1.651117 172A 1.665194 173A 1.710055 174A 1.728290 175A 1.734005 176A 1.829541 177A 1.867056 178A 1.868963 179A 1.877445 180A 1.879758 181A 1.889018 182A 1.901990 183A 1.934254 184A 1.947721 185A 1.959391 186A 1.965877 187A 1.992291 188A 1.997388 189A 2.009285 190A 2.028990 191A 2.060680 192A 2.065048 193A 2.090544 194A 2.103371 195A 2.181467 196A 2.205450 197A 2.218655 198A 2.230212 199A 2.260262 200A 2.297787 201A 2.313187 202A 2.332523 203A 2.363179 204A 2.398176 205A 2.432242 206A 2.457487 207A 2.506117 208A 2.544240 209A 2.640482 210A 2.665643 211A 2.697885 212A 2.746888 213A 2.776714 214A 2.823424 215A 2.840517 216A 2.890478 217A 2.909100 218A 2.938874 219A 2.966034 220A 2.978834 221A 2.998277 222A 3.029774 223A 3.047896 224A 3.065200 225A 3.089498 226A 3.119758 227A 3.158863 228A 3.168644 229A 3.187042 230A 3.216025 231A 3.231648 232A 3.237239 233A 3.271620 234A 3.296344 235A 3.298620 236A 3.309034 237A 3.336149 238A 3.343456 239A 3.355260 240A 3.371520 241A 3.381297 242A 3.400049 243A 3.422845 244A 3.446118 245A 3.476058 246A 3.490634 247A 3.542111 248A 3.564078 249A 3.572721 250A 3.593451 251A 3.618234 252A 3.640136 253A 3.653245 254A 3.665123 255A 3.674274 256A 3.701568 257A 3.749378 258A 3.761646 259A 3.806037 260A 3.847841 261A 3.881686 262A 3.929645 263A 3.936153 264A 3.948173 265A 4.025270 266A 4.031982 267A 4.047779 268A 4.057155 269A 4.115630 270A 4.135607 271A 4.143170 272A 4.155370 273A 4.195814 274A 4.211564 275A 4.219464 276A 4.225253 277A 4.239104 278A 4.247090 279A 4.285176 280A 4.297182 281A 4.306083 282A 4.314318 283A 4.354781 284A 4.366480 285A 4.381029 286A 4.397186 287A 4.434187 288A 4.441562 289A 4.462540 290A 4.483838 291A 4.511770 292A 4.554005 293A 4.570826 294A 4.599476 295A 4.615633 296A 4.636601 297A 4.678988 298A 4.719244 299A 4.831920 300A 4.874366 301A 4.919381 302A 4.948533 303A 4.970209 304A 4.974047 305A 4.989779 306A 5.000094 307A 5.023218 308A 5.036650 309A 5.049576 310A 5.083683 311A 5.129031 312A 5.166155 313A 5.208402 314A 5.246074 315A 5.275037 316A 5.276244 317A 5.340912 318A 5.387743 319A 5.404874 320A 5.417331 321A 5.464974 322A 5.499843 323A 5.523417 324A 5.565751 325A 5.581017 326A 5.587998 327A 5.619640 328A 5.643476 329A 5.685384 330A 5.750674 331A 5.780361 332A 5.815133 333A 5.836443 334A 5.856434 335A 5.888020 336A 5.891759 337A 5.949762 338A 5.998782 339A 6.014515 340A 6.036692 341A 6.086622 342A 6.113228 343A 6.157188 344A 6.177093 345A 6.318729 346A 6.444879 347A 6.602863 348A 6.739154 349A 6.818683 350A 6.980641 351A 7.054631 352A 7.134848 353A 7.168283 354A 7.319565 355A 10.062775 356A 10.069091 357A 10.069895 358A 10.079455 359A 10.098910 360A 10.119441 361A 10.141623 362A 10.169985 363A 10.253985 364A 10.545622 365A 12.572349 366A 12.578838 367A 12.651099 368A 12.664655 369A 12.711170 370A 17.115213 371A 24.418807 372A 24.746415 373A 34.039830 374A 34.115346 375A 34.522639 376A 84.074483 377A 84.106931 378A 84.442874 379A 88.346426 380A 289.069169 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66379515050210 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5011095849654339 Two-Electron Energy = 266.3942825501359835 Total Energy = -243.6637951505020965 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0100 Y: 0.5631 Z: 0.0035 Dipole Moment: [e a0] X: 0.0100 Y: 0.5631 Z: 0.0035 Total: 0.5632 Dipole Moment: [D] X: 0.0254 Y: 1.4312 Z: 0.0089 Total: 1.4314 *** tstop() called on g1 at Wed Mar 13 12:52:20 2019 Module time: user time = 98.22 seconds = 1.64 minutes system time = 0.83 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 2771.24 seconds = 46.19 minutes system time = 27.95 seconds = 0.47 minutes total time = 925 seconds = 15.42 minutes *** tstart() called on g1 *** at Wed Mar 13 12:52:20 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6637951505020965 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394116175965962 [Eh] Opposite-Spin Energy = -0.8072039345415472 [Eh] Correlation Energy = -1.0466155521381433 [Eh] Total Energy = -244.7104107026402460 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798038725321987 [Eh] SCS Opposite-Spin Energy = -0.9686447214498566 [Eh] SCS Correlation Energy = -1.0484485939820554 [Eh] SCS Total Energy = -244.7122437444841410 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:52:24 2019 Module time: user time = 10.74 seconds = 0.18 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2781.98 seconds = 46.37 minutes system time = 28.32 seconds = 0.47 minutes total time = 929 seconds = 15.48 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71041070264025) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:52:24 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12016 B = 0.01178 C = 0.01142 [cm^-1] Rotational constants: A = 3602.25903 B = 353.11851 C = 342.42583 [MHz] Nuclear repulsion = 349.870461456555972 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6375087686E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.44301790189434 -2.88443e+02 2.07922e-01 @DF-RHF iter 1: -433.58172554146711 -1.45139e+02 1.94583e-01 @DF-RHF iter 2: -440.95363003488791 -7.37190e+00 1.63804e-01 DIIS @DF-RHF iter 3: -494.22620190883970 -5.32726e+01 1.07533e-01 DIIS @DF-RHF iter 4: -471.45505576172127 2.27711e+01 9.78909e-02 DIIS @DF-RHF iter 5: -530.14549113169187 -5.86904e+01 3.90428e-02 DIIS @DF-RHF iter 6: -539.54120173202296 -9.39571e+00 1.45234e-02 DIIS @DF-RHF iter 7: -540.12730079136350 -5.86099e-01 4.78120e-03 DIIS @DF-RHF iter 8: -540.17089480727498 -4.35940e-02 2.76171e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.19561482713766 -2.47200e-02 9.07992e-05 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.19567423433580 -5.94072e-05 4.31042e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.19567423510978 -7.73980e-10 3.17188e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.644702 2A -15.644209 3A -15.620214 4A -11.444423 5A -11.325279 6A -7.570195 7A -5.418802 8A -5.418623 9A -5.418595 10A -2.112802 11A -2.112751 12A -2.112577 13A -2.112500 14A -2.112363 15A -1.371508 16A -1.241165 17A -1.219349 18A -1.001501 19A -0.890921 20A -0.828380 21A -0.787114 22A -0.740096 23A -0.718065 24A -0.704432 25A -0.679447 26A -0.662135 27A -0.605886 28A -0.604233 29A -0.473362 30A -0.450711 31A -0.245236 32A -0.245164 33A -0.222587 Virtual: 34A 0.124055 35A 0.150451 36A 0.159534 37A 0.164904 38A 0.195000 39A 0.209870 40A 0.231725 41A 0.238150 42A 0.251035 43A 0.311349 44A 0.394775 45A 0.458925 46A 0.468033 47A 0.514168 48A 0.554915 49A 0.601916 50A 0.629544 51A 0.637594 52A 0.651414 53A 0.658284 54A 0.674387 55A 0.692082 56A 0.696602 57A 0.721031 58A 0.749263 59A 0.754010 60A 0.763453 61A 0.779015 62A 0.806476 63A 0.823924 64A 0.831563 65A 0.847547 66A 0.866121 67A 0.868176 68A 0.915815 69A 0.944074 70A 0.997950 71A 1.011218 72A 1.015289 73A 1.032027 74A 1.074581 75A 1.090154 76A 1.142597 77A 1.241836 78A 1.268393 79A 1.353209 80A 1.365161 81A 1.440431 82A 1.444348 83A 1.456093 84A 1.473392 85A 1.538752 86A 1.551154 87A 1.606420 88A 1.627579 89A 1.651563 90A 1.736466 91A 1.805370 92A 1.892634 93A 1.948526 94A 1.989254 95A 2.018355 96A 2.050726 97A 2.068481 98A 2.097208 99A 2.119951 100A 2.140448 101A 2.162520 102A 2.170052 103A 2.208145 104A 2.246309 105A 2.260009 106A 2.310994 107A 2.415088 108A 2.469710 109A 2.551609 110A 2.578491 111A 2.584009 112A 2.643205 113A 2.704820 114A 2.763367 115A 2.778318 116A 2.808133 117A 2.840019 118A 2.920466 119A 2.928934 120A 3.073273 121A 3.128222 122A 3.200305 123A 3.246055 124A 3.275892 125A 3.324399 126A 3.355620 127A 3.410312 128A 3.503228 129A 3.541725 130A 3.564135 131A 3.965812 132A 4.031466 133A 19.339032 134A 19.350775 135A 19.504481 136A 56.615668 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.19567423510978 => Energetics <= Nuclear Repulsion Energy = 349.8704614565559723 One-Electron Energy = -1544.6136194959549357 Two-Electron Energy = 654.5474838042892998 Total Energy = -540.1956742351097773 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.12016 B = 0.01178 C = 0.01142 [cm^-1] Rotational constants: A = 3602.25903 B = 353.11851 C = 342.42583 [MHz] Nuclear repulsion = 349.870461456555972 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2605851673E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.33447860290846 -5.40334e+02 1.00687e-02 @DF-RHF iter 1: -540.48542957587244 -1.50951e-01 3.33993e-04 @DF-RHF iter 2: -540.48707008905103 -1.64051e-03 6.91449e-05 DIIS @DF-RHF iter 3: -540.48721685241640 -1.46763e-04 3.05432e-05 DIIS @DF-RHF iter 4: -540.48724041266848 -2.35603e-05 9.30459e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.48724462250493 -4.20984e-06 7.96977e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.48724462250777 -2.84217e-12 9.03941e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.643364 2A -15.642216 3A -15.619315 4A -11.441599 5A -11.317881 6A -7.590980 7A -5.439386 8A -5.439341 9A -5.439015 10A -2.133768 11A -2.133764 12A -2.133274 13A -2.133227 14A -2.133183 15A -1.383811 16A -1.253878 17A -1.233283 18A -1.009474 19A -0.896656 20A -0.827658 21A -0.786707 22A -0.756049 23A -0.716728 24A -0.704211 25A -0.680976 26A -0.659335 27A -0.605998 28A -0.603625 29A -0.474568 30A -0.451388 31A -0.261751 32A -0.261689 33A -0.238595 Virtual: 34A 0.037499 35A 0.057320 36A 0.060642 37A 0.085466 38A 0.089693 39A 0.092742 40A 0.095461 41A 0.108988 42A 0.115108 43A 0.129642 44A 0.146058 45A 0.151640 46A 0.157280 47A 0.165349 48A 0.172836 49A 0.193733 50A 0.204320 51A 0.208881 52A 0.220293 53A 0.231252 54A 0.238969 55A 0.242296 56A 0.250826 57A 0.263264 58A 0.273450 59A 0.279418 60A 0.283946 61A 0.286504 62A 0.292191 63A 0.297334 64A 0.310857 65A 0.312879 66A 0.317456 67A 0.324006 68A 0.326756 69A 0.330979 70A 0.342534 71A 0.348153 72A 0.351222 73A 0.359727 74A 0.372728 75A 0.374279 76A 0.380193 77A 0.405934 78A 0.409249 79A 0.412295 80A 0.418974 81A 0.424918 82A 0.433371 83A 0.439605 84A 0.446370 85A 0.454549 86A 0.458267 87A 0.468582 88A 0.473658 89A 0.482943 90A 0.489620 91A 0.492345 92A 0.507201 93A 0.511787 94A 0.521315 95A 0.528663 96A 0.543067 97A 0.545414 98A 0.548119 99A 0.560171 100A 0.564870 101A 0.566933 102A 0.585203 103A 0.586267 104A 0.596270 105A 0.604881 106A 0.612669 107A 0.633211 108A 0.651763 109A 0.664146 110A 0.667967 111A 0.683108 112A 0.692610 113A 0.696744 114A 0.714841 115A 0.725526 116A 0.739476 117A 0.751667 118A 0.763807 119A 0.773914 120A 0.793793 121A 0.796388 122A 0.823036 123A 0.844597 124A 0.856490 125A 0.862238 126A 0.897189 127A 0.901485 128A 0.905679 129A 0.915734 130A 0.934605 131A 0.938711 132A 0.948670 133A 0.958012 134A 0.991019 135A 1.007818 136A 1.011367 137A 1.024164 138A 1.039981 139A 1.055641 140A 1.085945 141A 1.095780 142A 1.100906 143A 1.109947 144A 1.134670 145A 1.135971 146A 1.148915 147A 1.158583 148A 1.176125 149A 1.191765 150A 1.221286 151A 1.233169 152A 1.245898 153A 1.256914 154A 1.267011 155A 1.277500 156A 1.296043 157A 1.311516 158A 1.317035 159A 1.327549 160A 1.338256 161A 1.350920 162A 1.354224 163A 1.378162 164A 1.396692 165A 1.402698 166A 1.417566 167A 1.437865 168A 1.454168 169A 1.464552 170A 1.475529 171A 1.495240 172A 1.519064 173A 1.537920 174A 1.543268 175A 1.572961 176A 1.573441 177A 1.594164 178A 1.624839 179A 1.645599 180A 1.658977 181A 1.670582 182A 1.694362 183A 1.712823 184A 1.722929 185A 1.751603 186A 1.759496 187A 1.766741 188A 1.777687 189A 1.793896 190A 1.802847 191A 1.840871 192A 1.857390 193A 1.863350 194A 1.928102 195A 1.942901 196A 1.948566 197A 1.995338 198A 2.021969 199A 2.033649 200A 2.071089 201A 2.073541 202A 2.084339 203A 2.113211 204A 2.130088 205A 2.149394 206A 2.161471 207A 2.202058 208A 2.236559 209A 2.246233 210A 2.312217 211A 2.349755 212A 2.399137 213A 2.458206 214A 2.556086 215A 2.589589 216A 2.603207 217A 2.683028 218A 2.774420 219A 2.807083 220A 2.843488 221A 2.890138 222A 2.911644 223A 2.954236 224A 2.987122 225A 3.021748 226A 3.046194 227A 3.059551 228A 3.089398 229A 3.115658 230A 3.119900 231A 3.169595 232A 3.181780 233A 3.207434 234A 3.220591 235A 3.257301 236A 3.287792 237A 3.299524 238A 3.320934 239A 3.356945 240A 3.371031 241A 3.382755 242A 3.405386 243A 3.429748 244A 3.439553 245A 3.448445 246A 3.451650 247A 3.464725 248A 3.482860 249A 3.500649 250A 3.506226 251A 3.512628 252A 3.555484 253A 3.568423 254A 3.604587 255A 3.609158 256A 3.632556 257A 3.635892 258A 3.656879 259A 3.688686 260A 3.691865 261A 3.712362 262A 3.727715 263A 3.741547 264A 3.747231 265A 3.769250 266A 3.784501 267A 3.787392 268A 3.791223 269A 3.807865 270A 3.833650 271A 3.851582 272A 3.856447 273A 3.896353 274A 3.923509 275A 3.963628 276A 3.990541 277A 4.012527 278A 4.072201 279A 4.078621 280A 4.089139 281A 4.166006 282A 4.174475 283A 4.192010 284A 4.203780 285A 4.263943 286A 4.284788 287A 4.292277 288A 4.304028 289A 4.336961 290A 4.352138 291A 4.360524 292A 4.363388 293A 4.383363 294A 4.388548 295A 4.438504 296A 4.449064 297A 4.465029 298A 4.500775 299A 4.508114 300A 4.533608 301A 4.543944 302A 4.572447 303A 4.576192 304A 4.591916 305A 4.622338 306A 4.654387 307A 4.694489 308A 4.709878 309A 4.732610 310A 4.755389 311A 4.772415 312A 4.803876 313A 4.868219 314A 4.966655 315A 5.014425 316A 5.044574 317A 5.056592 318A 5.088506 319A 5.129729 320A 5.134572 321A 5.140651 322A 5.154074 323A 5.167819 324A 5.190810 325A 5.196370 326A 5.244362 327A 5.285137 328A 5.314349 329A 5.343418 330A 5.385063 331A 5.409322 332A 5.414428 333A 5.490082 334A 5.520193 335A 5.551336 336A 5.564522 337A 5.600935 338A 5.639502 339A 5.669527 340A 5.703265 341A 5.713648 342A 5.729750 343A 5.763385 344A 5.778338 345A 5.828153 346A 5.901487 347A 5.921684 348A 5.961568 349A 5.977588 350A 5.989533 351A 6.023058 352A 6.041774 353A 6.103794 354A 6.147845 355A 6.167977 356A 6.186339 357A 6.234593 358A 6.254231 359A 6.302980 360A 6.328054 361A 6.467931 362A 6.590701 363A 6.752045 364A 6.886385 365A 6.970504 366A 7.134283 367A 7.207087 368A 7.282263 369A 7.321157 370A 7.471104 371A 24.571726 372A 24.869675 373A 34.188935 374A 34.272396 375A 34.675320 376A 35.440503 377A 35.468131 378A 35.758155 379A 43.843306 380A 118.883235 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.48724462250777 => Energetics <= Nuclear Repulsion Energy = 349.8704614565559723 One-Electron Energy = -1544.6220285236172458 Two-Electron Energy = 654.2643224445536134 Total Energy = -540.4872446225077738 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 127.5565 Electronic Dipole Moment: [e a0] X: -30.6830 Y: -82.6217 Z: -131.8722 Dipole Moment: [e a0] X: -0.9787 Y: -2.1392 Z: -4.3157 Total: 4.9152 Dipole Moment: [D] X: -2.4876 Y: -5.4373 Z: -10.9694 Total: 12.4932 *** tstop() called on g1 at Wed Mar 13 12:53:02 2019 Module time: user time = 109.00 seconds = 1.82 minutes system time = 1.08 seconds = 0.02 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 2890.99 seconds = 48.18 minutes system time = 29.40 seconds = 0.49 minutes total time = 967 seconds = 16.12 minutes *** tstart() called on g1 *** at Wed Mar 13 12:53:02 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4872446225077738 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4634645736220951 [Eh] Opposite-Spin Energy = -1.2042338651623348 [Eh] Correlation Energy = -1.6676984387844298 [Eh] Total Energy = -542.1549430612922151 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1544881912073650 [Eh] SCS Opposite-Spin Energy = -1.4450806381948016 [Eh] SCS Correlation Energy = -1.5995688294021666 [Eh] SCS Total Energy = -542.0868134519099613 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:53:06 2019 Module time: user time = 13.69 seconds = 0.23 minutes system time = 0.46 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2904.68 seconds = 48.41 minutes system time = 29.86 seconds = 0.50 minutes total time = 971 seconds = 16.18 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.15494306129222) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.052570909471 0.000000000000 0.000000000000 2 -542.154943061292 -64.239497803540 -64.239497803540 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.7 -64.239498 Molecule: Setting geometry variable R to 2.800000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:53:07 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11851 B = 0.01124 C = 0.01091 [cm^-1] Rotational constants: A = 3552.94211 B = 337.06079 C = 327.03335 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6578048821E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061599237641 -3.09706e+01 2.02944e-01 @DF-RHF iter 1: -172.91400681419623 -1.41943e+02 2.11975e-01 @DF-RHF iter 2: -290.02292967143291 -1.17109e+02 1.21517e-01 DIIS @DF-RHF iter 3: -295.15752845934497 -5.13460e+00 2.58785e-02 DIIS @DF-RHF iter 4: -296.66598928673380 -1.50846e+00 6.56738e-03 DIIS @DF-RHF iter 5: -296.72458173211243 -5.85924e-02 1.19625e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72825579588425 -3.67406e-03 2.64021e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72826297089318 -7.17501e-06 8.86447e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72826297097896 -8.57767e-11 6.24196e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.441620 2A -5.290211 3A -5.289868 4A -5.289847 5A -1.983731 6A -1.983623 7A -1.983606 8A -1.983259 9A -1.983257 10A -0.587302 11A -0.108343 12A -0.108305 13A -0.107450 Virtual: 14A 0.207753 15A 0.270841 16A 0.294944 17A 0.340190 18A 0.350226 19A 0.361891 20A 0.412920 21A 0.442058 22A 0.464347 23A 0.513056 24A 0.556995 25A 0.589246 26A 0.622780 27A 0.638494 28A 0.660725 29A 0.699565 30A 0.715829 31A 0.738597 32A 0.778963 33A 0.792037 34A 0.814755 35A 0.831626 36A 0.842480 37A 0.861121 38A 0.874416 39A 0.894805 40A 0.907606 41A 0.925294 42A 0.933067 43A 0.955843 44A 1.049491 45A 1.071096 46A 1.125645 47A 1.128434 48A 1.212303 49A 1.263669 50A 1.268223 51A 1.374060 52A 1.414457 53A 1.635680 54A 1.708550 55A 1.784732 56A 1.852087 57A 1.884664 58A 1.908873 59A 1.951573 60A 2.007672 61A 2.056101 62A 2.089657 63A 2.173330 64A 2.199439 65A 2.211430 66A 2.224029 67A 2.262373 68A 2.291293 69A 2.301533 70A 2.347368 71A 2.361476 72A 2.410132 73A 2.434563 74A 2.455831 75A 2.492731 76A 2.514204 77A 2.527518 78A 2.553413 79A 2.616411 80A 2.717643 81A 2.765072 82A 2.801909 83A 2.848740 84A 2.935882 85A 2.989802 86A 3.002236 87A 3.057090 88A 3.093187 89A 3.141760 90A 3.191375 91A 3.246979 92A 3.264876 93A 3.343160 94A 3.355613 95A 3.395535 96A 3.483067 97A 3.555884 98A 3.560884 99A 3.639181 100A 3.710286 101A 4.011534 102A 4.063010 103A 4.092181 104A 4.145299 105A 4.182259 106A 4.222462 107A 4.322355 108A 4.393153 109A 4.396487 110A 4.447794 111A 4.502531 112A 4.509596 113A 4.524680 114A 4.589326 115A 4.745976 116A 4.914124 117A 5.030410 118A 5.126179 119A 5.178168 120A 5.283023 121A 5.313251 122A 5.547182 123A 5.957510 124A 6.317168 125A 6.351986 126A 6.451762 127A 6.476845 128A 19.461095 129A 19.464043 130A 19.600492 131A 19.616209 132A 19.788991 133A 26.813595 134A 26.962578 135A 27.083423 136A 56.733978 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72826297097896 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1756800400625025 Two-Electron Energy = 228.4474170690835706 Total Energy = -296.7282629709789035 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11851 B = 0.01124 C = 0.01091 [cm^-1] Rotational constants: A = 3552.94211 B = 337.06079 C = 327.03335 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2645710096E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73273800454461 -2.96733e+02 8.21283e-04 @DF-RHF iter 1: -296.74252832488980 -9.79032e-03 1.09892e-04 @DF-RHF iter 2: -296.74344069367328 -9.12369e-04 3.52612e-05 DIIS @DF-RHF iter 3: -296.74356920464203 -1.28511e-04 1.02416e-05 DIIS @DF-RHF iter 4: -296.74357412154330 -4.91690e-06 3.48226e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357494649172 -8.24948e-07 3.13945e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357494649252 -7.95808e-13 2.85756e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464615 2A -5.312798 3A -5.312798 4A -5.312797 5A -2.006696 6A -2.006696 7A -2.006696 8A -2.006691 9A -2.006691 10A -0.607673 11A -0.126059 12A -0.126054 13A -0.126028 Virtual: 14A 0.140090 15A 0.168560 16A 0.172099 17A 0.177320 18A 0.191425 19A 0.203802 20A 0.218725 21A 0.232271 22A 0.240140 23A 0.264026 24A 0.274059 25A 0.285796 26A 0.300508 27A 0.304448 28A 0.312175 29A 0.332303 30A 0.337763 31A 0.345931 32A 0.352123 33A 0.364062 34A 0.370096 35A 0.377558 36A 0.383024 37A 0.393565 38A 0.403870 39A 0.408524 40A 0.410412 41A 0.416232 42A 0.423107 43A 0.439760 44A 0.445714 45A 0.449835 46A 0.458588 47A 0.466815 48A 0.478197 49A 0.483634 50A 0.492595 51A 0.496715 52A 0.507020 53A 0.522360 54A 0.527170 55A 0.529612 56A 0.541665 57A 0.548403 58A 0.561905 59A 0.564537 60A 0.575327 61A 0.583429 62A 0.595279 63A 0.595987 64A 0.600524 65A 0.612320 66A 0.615430 67A 0.624549 68A 0.626550 69A 0.645194 70A 0.651478 71A 0.666775 72A 0.681166 73A 0.693537 74A 0.700433 75A 0.702523 76A 0.713025 77A 0.717181 78A 0.720856 79A 0.732643 80A 0.744639 81A 0.747713 82A 0.769230 83A 0.790471 84A 0.799150 85A 0.806942 86A 0.815827 87A 0.827730 88A 0.845570 89A 0.848367 90A 0.864676 91A 0.868348 92A 0.880201 93A 0.893544 94A 0.904568 95A 0.920868 96A 0.924497 97A 0.934028 98A 0.946751 99A 0.956792 100A 0.971334 101A 0.992831 102A 0.996251 103A 1.004410 104A 1.020887 105A 1.041277 106A 1.060313 107A 1.066129 108A 1.084254 109A 1.115501 110A 1.130004 111A 1.140210 112A 1.163143 113A 1.179291 114A 1.217715 115A 1.240283 116A 1.269964 117A 1.339146 118A 1.363186 119A 1.379567 120A 1.386666 121A 1.391210 122A 1.405107 123A 1.414451 124A 1.423041 125A 1.437883 126A 1.442702 127A 1.461138 128A 1.481338 129A 1.496816 130A 1.508265 131A 1.513208 132A 1.519421 133A 1.533194 134A 1.545434 135A 1.563157 136A 1.573670 137A 1.587343 138A 1.605259 139A 1.631371 140A 1.644887 141A 1.654912 142A 1.657768 143A 1.660612 144A 1.677507 145A 1.682981 146A 1.706652 147A 1.719290 148A 1.726099 149A 1.729562 150A 1.745377 151A 1.749178 152A 1.759780 153A 1.779081 154A 1.785028 155A 1.799829 156A 1.805392 157A 1.838970 158A 1.842300 159A 1.861116 160A 1.865511 161A 1.890744 162A 1.892651 163A 1.920929 164A 1.935780 165A 1.952871 166A 1.969366 167A 1.996943 168A 2.005678 169A 2.009145 170A 2.062162 171A 2.069153 172A 2.074739 173A 2.083312 174A 2.106927 175A 2.140312 176A 2.145168 177A 2.158160 178A 2.176098 179A 2.199522 180A 2.214888 181A 2.237581 182A 2.273515 183A 2.290629 184A 2.300270 185A 2.314873 186A 2.387646 187A 2.441669 188A 2.496476 189A 2.528816 190A 2.544232 191A 2.560138 192A 2.590596 193A 2.617258 194A 2.649384 195A 2.709627 196A 2.749366 197A 2.759155 198A 2.838710 199A 2.885464 200A 2.943495 201A 3.000955 202A 3.065152 203A 3.191373 204A 3.250714 205A 3.260328 206A 3.379186 207A 3.403696 208A 3.616959 209A 3.653444 210A 3.743991 211A 3.757715 212A 3.758810 213A 3.776320 214A 3.798598 215A 3.809568 216A 3.816910 217A 3.834562 218A 3.853524 219A 3.892055 220A 3.930035 221A 3.967774 222A 3.980885 223A 4.005128 224A 4.020231 225A 4.025150 226A 4.069233 227A 4.075981 228A 4.087382 229A 4.139892 230A 4.156465 231A 4.181542 232A 4.190631 233A 4.207401 234A 4.264262 235A 4.307711 236A 4.321191 237A 4.337738 238A 4.348784 239A 4.369956 240A 4.393507 241A 4.466906 242A 4.471400 243A 4.496198 244A 4.521956 245A 4.527370 246A 4.529053 247A 4.576153 248A 4.627265 249A 4.644036 250A 4.692810 251A 4.728712 252A 4.737675 253A 4.752378 254A 4.758471 255A 4.777904 256A 4.791631 257A 4.813392 258A 4.829022 259A 4.832271 260A 4.849007 261A 4.860501 262A 4.879384 263A 4.904102 264A 4.919649 265A 4.926828 266A 4.945547 267A 4.952917 268A 4.967385 269A 4.980594 270A 4.991416 271A 4.996232 272A 5.003622 273A 5.019425 274A 5.027832 275A 5.054817 276A 5.063882 277A 5.089488 278A 5.101392 279A 5.111883 280A 5.120154 281A 5.148018 282A 5.171812 283A 5.182348 284A 5.189905 285A 5.203387 286A 5.214304 287A 5.250914 288A 5.307700 289A 5.336224 290A 5.366100 291A 5.370710 292A 5.399489 293A 5.440541 294A 5.468378 295A 5.511857 296A 5.546882 297A 5.562935 298A 5.580049 299A 5.634229 300A 5.658926 301A 5.705528 302A 5.768732 303A 5.867377 304A 5.928853 305A 5.952035 306A 5.999998 307A 6.029734 308A 6.041542 309A 6.161477 310A 6.162485 311A 6.274372 312A 6.297764 313A 6.327312 314A 6.418636 315A 6.439986 316A 6.481179 317A 6.549843 318A 6.569335 319A 6.577054 320A 6.616262 321A 6.658432 322A 6.705614 323A 6.716907 324A 6.863893 325A 6.864618 326A 6.885609 327A 6.907478 328A 7.015068 329A 7.071148 330A 7.149427 331A 7.188221 332A 7.222794 333A 7.363200 334A 7.405754 335A 7.436257 336A 7.464952 337A 7.496360 338A 7.536432 339A 7.548423 340A 7.590535 341A 7.672547 342A 7.696671 343A 7.736461 344A 7.773605 345A 7.887624 346A 7.947864 347A 7.969113 348A 8.014918 349A 8.039662 350A 8.146403 351A 8.199463 352A 8.275753 353A 8.425843 354A 8.466307 355A 8.789363 356A 8.825000 357A 8.923147 358A 8.948124 359A 9.033315 360A 9.534324 361A 9.558498 362A 9.618214 363A 9.675175 364A 9.925271 365A 9.947357 366A 11.552079 367A 11.780509 368A 15.046456 369A 15.114500 370A 15.444202 371A 35.557239 372A 35.581673 373A 35.863253 374A 43.946178 375A 67.479752 376A 67.640724 377A 94.813001 378A 94.906998 379A 95.326001 380A 119.002630 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357494649252 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6425658656842188 Two-Electron Energy = 227.8989909191917320 Total Energy = -296.7435749464924584 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 132.2808 Electronic Dipole Moment: [e a0] X: -30.8927 Y: -83.7027 Z: -137.5717 Dipole Moment: [e a0] X: -1.1884 Y: -3.2202 Z: -5.2908 Total: 6.3067 Dipole Moment: [D] X: -3.0207 Y: -8.1848 Z: -13.4480 Total: 16.0301 *** tstop() called on g1 at Wed Mar 13 12:53:34 2019 Module time: user time = 84.82 seconds = 1.41 minutes system time = 0.51 seconds = 0.01 minutes total time = 27 seconds = 0.45 minutes Total time: user time = 2989.90 seconds = 49.83 minutes system time = 30.37 seconds = 0.51 minutes total time = 999 seconds = 16.65 minutes *** tstart() called on g1 *** at Wed Mar 13 12:53:34 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435749464925152 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2131671444126083 [Eh] Opposite-Spin Energy = -0.3847929235959806 [Eh] Correlation Energy = -0.5979600680085888 [Eh] Total Energy = -297.3415350145011189 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0710557148042028 [Eh] SCS Opposite-Spin Energy = -0.4617515083151766 [Eh] SCS Correlation Energy = -0.5328072231193794 [Eh] SCS Total Energy = -297.2763821696119066 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:53:37 2019 Module time: user time = 9.91 seconds = 0.17 minutes system time = 0.29 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2999.81 seconds = 50.00 minutes system time = 30.66 seconds = 0.51 minutes total time = 1002 seconds = 16.70 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34153501450112) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:53:37 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11851 B = 0.01124 C = 0.01091 [cm^-1] Rotational constants: A = 3552.94211 B = 337.06079 C = 327.03335 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6578048821E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09082645522091 -2.41091e+02 6.45545e-02 @DF-RHF iter 1: -243.23025209112143 -2.13943e+00 8.12902e-03 @DF-RHF iter 2: -243.36170129013874 -1.31449e-01 3.34431e-03 DIIS @DF-RHF iter 3: -243.38572839945388 -2.40271e-02 7.94697e-04 DIIS @DF-RHF iter 4: -243.38800047819802 -2.27208e-03 1.98493e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38817580427730 -1.75326e-04 6.35599e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38817580607125 -1.79395e-09 3.54225e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794513 2A -15.792823 3A -15.792779 4A -11.601642 5A -11.447846 6A -1.526020 7A -1.390376 8A -1.376282 9A -1.136510 10A -1.038375 11A -0.980522 12A -0.941182 13A -0.865682 14A -0.862123 15A -0.828368 16A -0.801762 17A -0.747123 18A -0.728228 19A -0.624188 20A -0.594783 Virtual: 21A -0.019732 22A 0.004005 23A 0.020517 24A 0.025388 25A 0.047144 26A 0.060503 27A 0.080685 28A 0.107298 29A 0.115919 30A 0.119573 31A 0.141762 32A 0.153769 33A 0.174563 34A 0.186480 35A 0.274103 36A 0.320034 37A 0.325581 38A 0.378268 39A 0.480795 40A 0.497863 41A 0.519331 42A 0.544873 43A 0.562845 44A 0.567933 45A 0.633497 46A 0.695985 47A 0.701656 48A 0.722119 49A 0.723116 50A 0.741784 51A 0.765308 52A 0.783413 53A 0.799395 54A 0.819181 55A 0.845476 56A 0.867956 57A 0.884417 58A 0.904906 59A 0.934528 60A 0.940384 61A 0.947692 62A 0.951494 63A 0.962912 64A 1.038086 65A 1.059616 66A 1.063705 67A 1.106384 68A 1.130525 69A 1.151985 70A 1.225329 71A 1.255872 72A 1.297390 73A 1.299287 74A 1.310755 75A 1.359471 76A 1.390257 77A 1.398654 78A 1.466934 79A 1.481832 80A 1.519097 81A 1.618138 82A 1.670287 83A 1.750693 84A 1.793133 85A 1.860417 86A 1.887585 87A 1.907269 88A 1.928668 89A 1.955564 90A 1.975060 91A 1.986013 92A 2.010408 93A 2.026155 94A 2.073460 95A 2.100599 96A 2.111264 97A 2.170617 98A 2.270042 99A 2.336791 100A 2.420127 101A 2.423696 102A 2.438196 103A 2.505045 104A 2.561734 105A 2.607846 106A 2.631372 107A 2.652460 108A 2.686001 109A 2.777950 110A 2.801438 111A 2.927046 112A 2.972871 113A 3.068626 114A 3.115304 115A 3.143239 116A 3.172140 117A 3.195286 118A 3.259825 119A 3.343809 120A 3.386822 121A 3.419128 122A 3.810968 123A 3.877107 124A 7.714562 125A 7.719378 126A 7.776115 127A 9.187492 128A 10.133441 129A 10.137185 130A 10.158652 131A 10.212097 132A 10.288592 133A 53.980943 134A 54.000839 135A 54.247544 136A 128.456732 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38817580607125 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9201613475127033 Two-Electron Energy = 266.0889536571140752 Total Energy = -243.3881758060712741 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11851 B = 0.01124 C = 0.01091 [cm^-1] Rotational constants: A = 3552.94211 B = 337.06079 C = 327.03335 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2645710096E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52238219388616 -2.43522e+02 1.00246e-02 @DF-RHF iter 1: -243.66290437757186 -1.40522e-01 3.15775e-04 @DF-RHF iter 2: -243.66378782674511 -8.83449e-04 5.55328e-05 DIIS @DF-RHF iter 3: -243.66384666003617 -5.88333e-05 2.05327e-05 DIIS @DF-RHF iter 4: -243.66385562787460 -8.96784e-06 4.93855e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66385647688506 -8.49010e-07 1.02557e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66385647688503 2.84217e-14 5.36582e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789496 2A -15.789406 3A -15.787026 4A -11.595715 5A -11.440111 6A -1.535172 7A -1.400438 8A -1.387098 9A -1.142957 10A -1.041973 11A -0.976928 12A -0.938285 13A -0.861679 14A -0.858925 15A -0.826225 16A -0.797573 17A -0.745532 18A -0.727180 19A -0.622251 20A -0.592845 Virtual: 21A -0.082282 22A -0.064516 23A -0.060444 24A -0.049794 25A -0.029429 26A -0.024918 27A -0.019296 28A -0.011003 29A -0.006732 30A -0.004314 31A 0.016636 32A 0.034683 33A 0.039058 34A 0.047462 35A 0.055467 36A 0.058503 37A 0.070117 38A 0.072380 39A 0.086374 40A 0.088715 41A 0.094923 42A 0.100054 43A 0.107886 44A 0.117404 45A 0.120253 46A 0.130097 47A 0.140207 48A 0.154833 49A 0.159857 50A 0.164055 51A 0.170008 52A 0.179450 53A 0.181557 54A 0.191481 55A 0.196013 56A 0.202286 57A 0.205469 58A 0.212057 59A 0.216213 60A 0.222944 61A 0.231911 62A 0.240536 63A 0.246958 64A 0.259935 65A 0.262749 66A 0.281292 67A 0.282515 68A 0.291131 69A 0.293745 70A 0.299191 71A 0.303503 72A 0.315205 73A 0.319559 74A 0.329874 75A 0.333088 76A 0.342199 77A 0.344521 78A 0.349099 79A 0.363039 80A 0.374303 81A 0.378184 82A 0.396424 83A 0.400656 84A 0.407047 85A 0.413155 86A 0.428691 87A 0.434698 88A 0.438277 89A 0.444900 90A 0.458112 91A 0.465274 92A 0.474443 93A 0.487685 94A 0.496453 95A 0.517060 96A 0.522126 97A 0.536151 98A 0.553125 99A 0.558181 100A 0.568183 101A 0.577481 102A 0.596622 103A 0.610869 104A 0.621545 105A 0.632112 106A 0.634525 107A 0.649836 108A 0.659780 109A 0.685469 110A 0.688953 111A 0.701534 112A 0.707567 113A 0.711902 114A 0.728948 115A 0.737652 116A 0.744256 117A 0.768832 118A 0.776982 119A 0.780751 120A 0.798872 121A 0.804554 122A 0.820588 123A 0.827860 124A 0.841247 125A 0.864594 126A 0.880996 127A 0.902732 128A 0.917906 129A 0.931186 130A 0.954018 131A 0.965012 132A 0.967373 133A 0.980880 134A 0.997168 135A 1.019450 136A 1.023997 137A 1.038643 138A 1.065043 139A 1.069642 140A 1.095876 141A 1.103504 142A 1.132000 143A 1.140049 144A 1.154244 145A 1.190591 146A 1.198278 147A 1.212144 148A 1.222025 149A 1.225995 150A 1.244450 151A 1.267583 152A 1.288451 153A 1.299141 154A 1.318568 155A 1.333025 156A 1.351194 157A 1.380059 158A 1.387691 159A 1.399209 160A 1.434123 161A 1.461415 162A 1.464963 163A 1.493435 164A 1.512510 165A 1.530123 166A 1.558169 167A 1.578671 168A 1.602958 169A 1.623395 170A 1.641633 171A 1.650120 172A 1.665604 173A 1.701728 174A 1.728174 175A 1.733727 176A 1.826285 177A 1.863558 178A 1.866039 179A 1.874509 180A 1.875443 181A 1.888534 182A 1.901520 183A 1.930611 184A 1.944575 185A 1.946960 186A 1.960129 187A 1.983706 188A 1.994080 189A 2.008136 190A 2.019230 191A 2.046681 192A 2.059860 193A 2.076887 194A 2.099444 195A 2.175493 196A 2.202578 197A 2.214091 198A 2.226628 199A 2.255924 200A 2.291023 201A 2.309854 202A 2.330111 203A 2.351906 204A 2.380220 205A 2.433706 206A 2.454689 207A 2.501348 208A 2.543390 209A 2.640962 210A 2.665848 211A 2.700240 212A 2.746187 213A 2.777943 214A 2.822972 215A 2.839787 216A 2.888670 217A 2.908024 218A 2.937460 219A 2.962866 220A 2.978830 221A 2.997695 222A 3.028873 223A 3.046390 224A 3.064938 225A 3.083840 226A 3.118656 227A 3.156880 228A 3.168180 229A 3.184088 230A 3.214597 231A 3.230222 232A 3.236752 233A 3.270786 234A 3.294930 235A 3.298106 236A 3.308384 237A 3.327270 238A 3.338356 239A 3.352043 240A 3.367980 241A 3.374251 242A 3.390752 243A 3.421852 244A 3.441321 245A 3.472488 246A 3.490271 247A 3.539637 248A 3.560397 249A 3.571722 250A 3.592579 251A 3.617691 252A 3.639502 253A 3.652452 254A 3.663569 255A 3.672444 256A 3.699941 257A 3.748653 258A 3.758654 259A 3.804452 260A 3.847586 261A 3.881111 262A 3.929305 263A 3.935649 264A 3.947411 265A 4.024304 266A 4.031279 267A 4.046785 268A 4.056659 269A 4.115258 270A 4.134722 271A 4.142318 272A 4.153489 273A 4.191140 274A 4.209827 275A 4.216791 276A 4.224040 277A 4.238020 278A 4.244984 279A 4.273981 280A 4.282157 281A 4.304131 282A 4.310778 283A 4.350836 284A 4.361556 285A 4.373630 286A 4.395134 287A 4.433012 288A 4.440722 289A 4.462222 290A 4.481375 291A 4.511139 292A 4.550696 293A 4.570269 294A 4.595816 295A 4.615617 296A 4.635011 297A 4.677638 298A 4.717642 299A 4.830237 300A 4.873564 301A 4.918943 302A 4.948430 303A 4.969048 304A 4.973965 305A 4.989102 306A 4.999374 307A 5.022284 308A 5.035824 309A 5.048568 310A 5.083589 311A 5.127175 312A 5.165353 313A 5.207675 314A 5.245544 315A 5.274703 316A 5.275275 317A 5.339986 318A 5.387141 319A 5.403836 320A 5.415713 321A 5.462685 322A 5.499102 323A 5.521941 324A 5.563812 325A 5.580275 326A 5.584965 327A 5.616962 328A 5.641869 329A 5.684707 330A 5.749251 331A 5.780315 332A 5.815015 333A 5.833916 334A 5.855397 335A 5.887573 336A 5.890770 337A 5.947074 338A 5.995959 339A 6.014192 340A 6.035872 341A 6.086357 342A 6.112296 343A 6.156726 344A 6.175541 345A 6.318454 346A 6.444595 347A 6.602398 348A 6.738541 349A 6.818064 350A 6.979056 351A 7.054119 352A 7.134579 353A 7.167438 354A 7.319404 355A 10.059602 356A 10.069369 357A 10.070296 358A 10.074882 359A 10.095978 360A 10.114455 361A 10.134642 362A 10.156596 363A 10.231707 364A 10.522245 365A 12.571441 366A 12.577265 367A 12.645209 368A 12.657868 369A 12.689951 370A 17.093331 371A 24.417971 372A 24.746345 373A 34.038584 374A 34.111476 375A 34.521548 376A 84.066104 377A 84.094638 378A 84.420314 379A 88.320338 380A 289.051088 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66385647688503 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5001446047913305 Two-Electron Energy = 266.3932562435789464 Total Energy = -243.6638564768850301 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0099 Y: 0.5628 Z: 0.0024 Dipole Moment: [e a0] X: 0.0099 Y: 0.5628 Z: 0.0024 Total: 0.5629 Dipole Moment: [D] X: 0.0252 Y: 1.4306 Z: 0.0062 Total: 1.4308 *** tstop() called on g1 at Wed Mar 13 12:54:09 2019 Module time: user time = 98.91 seconds = 1.65 minutes system time = 0.79 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 3098.72 seconds = 51.65 minutes system time = 31.45 seconds = 0.52 minutes total time = 1034 seconds = 17.23 minutes *** tstart() called on g1 *** at Wed Mar 13 12:54:09 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6638564768850301 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2394031592506631 [Eh] Opposite-Spin Energy = -0.8071686241049446 [Eh] Correlation Energy = -1.0465717833556076 [Eh] Total Energy = -244.7104282602406329 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0798010530835544 [Eh] SCS Opposite-Spin Energy = -0.9686023489259334 [Eh] SCS Correlation Energy = -1.0484034020094879 [Eh] SCS Total Energy = -244.7122598788945140 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:54:13 2019 Module time: user time = 10.83 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3109.55 seconds = 51.83 minutes system time = 31.79 seconds = 0.53 minutes total time = 1038 seconds = 17.30 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71042826024063) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:54:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11851 B = 0.01124 C = 0.01091 [cm^-1] Rotational constants: A = 3552.94211 B = 337.06079 C = 327.03335 [MHz] Nuclear repulsion = 346.010276610362553 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6578048821E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.43097846790363 -2.88431e+02 2.06362e-01 @DF-RHF iter 1: -432.94707766529029 -1.44516e+02 1.94153e-01 @DF-RHF iter 2: -440.46409774980503 -7.51702e+00 1.64043e-01 DIIS @DF-RHF iter 3: -496.70693300033918 -5.62428e+01 1.06356e-01 DIIS @DF-RHF iter 4: -470.52172146856475 2.61852e+01 9.19137e-02 DIIS @DF-RHF iter 5: -521.08579524919969 -5.05641e+01 5.30363e-02 DIIS @DF-RHF iter 6: -538.35818196112518 -1.72724e+01 2.43482e-02 DIIS @DF-RHF iter 7: -540.05661375986506 -1.69843e+00 7.60501e-03 DIIS @DF-RHF iter 8: -540.19552588802958 -1.38912e-01 1.98476e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.20680878636108 -1.12829e-02 3.61433e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.20681657048408 -7.78412e-06 7.82254e-08 SOSCF, nmicro = 9 @DF-RHF iter 11: -540.20681657049886 -1.47793e-11 7.80643e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.647082 2A -15.646525 3A -15.623571 4A -11.447169 5A -11.326636 6A -7.569010 7A -5.417607 8A -5.417441 9A -5.417361 10A -2.111524 11A -2.111498 12A -2.111269 13A -2.111158 14A -2.111097 15A -1.373524 16A -1.243192 17A -1.220951 18A -1.003120 19A -0.892911 20A -0.830407 21A -0.788988 22A -0.734707 23A -0.720184 24A -0.706363 25A -0.681877 26A -0.663989 27A -0.607881 28A -0.605791 29A -0.474362 30A -0.451436 31A -0.242834 32A -0.242716 33A -0.226422 Virtual: 34A 0.122542 35A 0.149309 36A 0.157939 37A 0.163035 38A 0.193240 39A 0.208495 40A 0.230544 41A 0.236934 42A 0.249686 43A 0.309918 44A 0.391502 45A 0.457723 46A 0.466548 47A 0.511656 48A 0.554440 49A 0.600250 50A 0.630419 51A 0.643615 52A 0.650335 53A 0.660451 54A 0.674754 55A 0.693263 56A 0.698880 57A 0.720863 58A 0.749243 59A 0.752010 60A 0.755285 61A 0.778170 62A 0.797489 63A 0.821578 64A 0.829390 65A 0.846143 66A 0.863924 67A 0.866332 68A 0.913792 69A 0.941407 70A 0.989435 71A 0.998469 72A 1.010844 73A 1.029645 74A 1.072210 75A 1.084961 76A 1.136733 77A 1.232301 78A 1.265687 79A 1.350439 80A 1.357151 81A 1.421493 82A 1.437827 83A 1.443955 84A 1.467050 85A 1.535008 86A 1.548709 87A 1.597577 88A 1.621646 89A 1.648339 90A 1.735214 91A 1.803400 92A 1.889916 93A 1.944076 94A 1.987264 95A 2.016494 96A 2.046094 97A 2.066442 98A 2.094930 99A 2.116946 100A 2.132602 101A 2.157663 102A 2.168403 103A 2.205329 104A 2.243909 105A 2.257199 106A 2.308765 107A 2.412837 108A 2.467385 109A 2.550036 110A 2.576165 111A 2.581452 112A 2.641159 113A 2.702739 114A 2.759787 115A 2.776163 116A 2.806091 117A 2.838039 118A 2.918627 119A 2.927404 120A 3.071434 121A 3.126126 122A 3.198466 123A 3.244432 124A 3.273780 125A 3.321158 126A 3.351832 127A 3.407237 128A 3.499878 129A 3.538984 130A 3.561996 131A 3.963211 132A 4.028629 133A 19.333322 134A 19.344418 135A 19.484503 136A 56.607245 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.20681657049886 => Energetics <= Nuclear Repulsion Energy = 346.0102766103625527 One-Electron Energy = -1536.8729829504857207 Two-Electron Energy = 650.6558897696243093 Total Energy = -540.2068165704988587 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11851 B = 0.01124 C = 0.01091 [cm^-1] Rotational constants: A = 3552.94211 B = 337.06079 C = 327.03335 [MHz] Nuclear repulsion = 346.010276610362553 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2645710096E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.34560907230161 -5.40346e+02 1.00645e-02 @DF-RHF iter 1: -540.49639224430803 -1.50783e-01 3.33683e-04 @DF-RHF iter 2: -540.49801576397533 -1.62352e-03 6.78713e-05 DIIS @DF-RHF iter 3: -540.49815844840396 -1.42684e-04 2.93716e-05 DIIS @DF-RHF iter 4: -540.49818049669125 -2.20483e-05 8.93222e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.49818433133146 -3.83464e-06 6.79022e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.49818433133316 -1.70530e-12 6.01221e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.645377 2A -15.644274 3A -15.622232 4A -11.443948 5A -11.319036 6A -7.589957 7A -5.438379 8A -5.438355 9A -5.437913 10A -2.132728 11A -2.132727 12A -2.132125 13A -2.132091 14A -2.132058 15A -1.385467 16A -1.255584 17A -1.234541 18A -1.010834 19A -0.898333 20A -0.829370 21A -0.788244 22A -0.751145 23A -0.718545 24A -0.705819 25A -0.683113 26A -0.660909 27A -0.607702 28A -0.604850 29A -0.475138 30A -0.451821 31A -0.259546 32A -0.259384 33A -0.242995 Virtual: 34A 0.036594 35A 0.056949 36A 0.060397 37A 0.085036 38A 0.089917 39A 0.093115 40A 0.095588 41A 0.107952 42A 0.114010 43A 0.128508 44A 0.145406 45A 0.150803 46A 0.156385 47A 0.164619 48A 0.171729 49A 0.193027 50A 0.202992 51A 0.208285 52A 0.219084 53A 0.229452 54A 0.238410 55A 0.240461 56A 0.249407 57A 0.261903 58A 0.272856 59A 0.277970 60A 0.284327 61A 0.285843 62A 0.292060 63A 0.296259 64A 0.309822 65A 0.311455 66A 0.316928 67A 0.322240 68A 0.325279 69A 0.330223 70A 0.341571 71A 0.346937 72A 0.350042 73A 0.359219 74A 0.371887 75A 0.373195 76A 0.379192 77A 0.404522 78A 0.408466 79A 0.411242 80A 0.417718 81A 0.423836 82A 0.432143 83A 0.438265 84A 0.446185 85A 0.453136 86A 0.455632 87A 0.467390 88A 0.471682 89A 0.480490 90A 0.488467 91A 0.491070 92A 0.506291 93A 0.510662 94A 0.520272 95A 0.525080 96A 0.541794 97A 0.543277 98A 0.546734 99A 0.559912 100A 0.562692 101A 0.565760 102A 0.584205 103A 0.584771 104A 0.595807 105A 0.603700 106A 0.610991 107A 0.630271 108A 0.647712 109A 0.658205 110A 0.666641 111A 0.678411 112A 0.686363 113A 0.696731 114A 0.711406 115A 0.722243 116A 0.735670 117A 0.747901 118A 0.761106 119A 0.770109 120A 0.789330 121A 0.792663 122A 0.820469 123A 0.842670 124A 0.853893 125A 0.860122 126A 0.895783 127A 0.899415 128A 0.904120 129A 0.912910 130A 0.930798 131A 0.934420 132A 0.947338 133A 0.957328 134A 0.987785 135A 0.995466 136A 1.011297 137A 1.022211 138A 1.034088 139A 1.054483 140A 1.083068 141A 1.094864 142A 1.099960 143A 1.109781 144A 1.132002 145A 1.134456 146A 1.144988 147A 1.160969 148A 1.174558 149A 1.191591 150A 1.221286 151A 1.233784 152A 1.245780 153A 1.250325 154A 1.265454 155A 1.274498 156A 1.287950 157A 1.303660 158A 1.315304 159A 1.327418 160A 1.337591 161A 1.347802 162A 1.353726 163A 1.377322 164A 1.396440 165A 1.400770 166A 1.404515 167A 1.432189 168A 1.450064 169A 1.461358 170A 1.471785 171A 1.485539 172A 1.512184 173A 1.529057 174A 1.537669 175A 1.562200 176A 1.569625 177A 1.591345 178A 1.620230 179A 1.642462 180A 1.657905 181A 1.667501 182A 1.685926 183A 1.710814 184A 1.715694 185A 1.741789 186A 1.756850 187A 1.761514 188A 1.770118 189A 1.783416 190A 1.801262 191A 1.837956 192A 1.856025 193A 1.862002 194A 1.929153 195A 1.942736 196A 1.946388 197A 2.001065 198A 2.015723 199A 2.024227 200A 2.066541 201A 2.069153 202A 2.080677 203A 2.106219 204A 2.126656 205A 2.147082 206A 2.152830 207A 2.198423 208A 2.220831 209A 2.242310 210A 2.315940 211A 2.349266 212A 2.397629 213A 2.454628 214A 2.554408 215A 2.584642 216A 2.594654 217A 2.681176 218A 2.772996 219A 2.804178 220A 2.843175 221A 2.888283 222A 2.908464 223A 2.952450 224A 2.985075 225A 3.019360 226A 3.043442 227A 3.055814 228A 3.083536 229A 3.113867 230A 3.118451 231A 3.166717 232A 3.179165 233A 3.203481 234A 3.216274 235A 3.251039 236A 3.284647 237A 3.297492 238A 3.318909 239A 3.356611 240A 3.368847 241A 3.380707 242A 3.402510 243A 3.427959 244A 3.436936 245A 3.440730 246A 3.449801 247A 3.463607 248A 3.480153 249A 3.500522 250A 3.504526 251A 3.510389 252A 3.552931 253A 3.568097 254A 3.602797 255A 3.608105 256A 3.631449 257A 3.634096 258A 3.656728 259A 3.684806 260A 3.690126 261A 3.709421 262A 3.720531 263A 3.739217 264A 3.749811 265A 3.764184 266A 3.777337 267A 3.779648 268A 3.785323 269A 3.800775 270A 3.823991 271A 3.832131 272A 3.849188 273A 3.889799 274A 3.917854 275A 3.950361 276A 3.988582 277A 4.010554 278A 4.070519 279A 4.075549 280A 4.086394 281A 4.163911 282A 4.172184 283A 4.189089 284A 4.201191 285A 4.262056 286A 4.282534 287A 4.289467 288A 4.301961 289A 4.333240 290A 4.350156 291A 4.357588 292A 4.361542 293A 4.380752 294A 4.384451 295A 4.434055 296A 4.446143 297A 4.462003 298A 4.494563 299A 4.503114 300A 4.525457 301A 4.531055 302A 4.570083 303A 4.573047 304A 4.588899 305A 4.614595 306A 4.651812 307A 4.690265 308A 4.708023 309A 4.727955 310A 4.753915 311A 4.769190 312A 4.801607 313A 4.864740 314A 4.963001 315A 5.011842 316A 5.042177 317A 5.055166 318A 5.087036 319A 5.128373 320A 5.131037 321A 5.138490 322A 5.148377 323A 5.165426 324A 5.184231 325A 5.192769 326A 5.241953 327A 5.278506 328A 5.308989 329A 5.341134 330A 5.382964 331A 5.406887 332A 5.412175 333A 5.487376 334A 5.518250 335A 5.549217 336A 5.560626 337A 5.597485 338A 5.637228 339A 5.665917 340A 5.701165 341A 5.709234 342A 5.725503 343A 5.758367 344A 5.773846 345A 5.825861 346A 5.898330 347A 5.919987 348A 5.960036 349A 5.974948 350A 5.985479 351A 6.021010 352A 6.039094 353A 6.099317 354A 6.143050 355A 6.166089 356A 6.183447 357A 6.232607 358A 6.251634 359A 6.300605 360A 6.324382 361A 6.465868 362A 6.588645 363A 6.749792 364A 6.883920 365A 6.968077 366A 7.130822 367A 7.204702 368A 7.280144 369A 7.318569 370A 7.469012 371A 24.568695 372A 24.868405 373A 34.185798 374A 34.266022 375A 34.672117 376A 35.432344 377A 35.456598 378A 35.737902 379A 43.820936 380A 118.878072 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.49818433133316 => Energetics <= Nuclear Repulsion Energy = 346.0102766103625527 One-Electron Energy = -1536.8878461457106823 Two-Electron Energy = 650.3793852040149659 Total Energy = -540.4981843313331638 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 132.2808 Electronic Dipole Moment: [e a0] X: -30.6863 Y: -82.6304 Z: -136.7492 Dipole Moment: [e a0] X: -0.9820 Y: -2.1479 Z: -4.4684 Total: 5.0542 Dipole Moment: [D] X: -2.4960 Y: -5.4595 Z: -11.3576 Total: 12.8464 *** tstop() called on g1 at Wed Mar 13 12:54:47 2019 Module time: user time = 111.22 seconds = 1.85 minutes system time = 1.09 seconds = 0.02 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 3220.78 seconds = 53.68 minutes system time = 32.88 seconds = 0.55 minutes total time = 1072 seconds = 17.87 minutes *** tstart() called on g1 *** at Wed Mar 13 12:54:47 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4981843313331638 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4619171238599072 [Eh] Opposite-Spin Energy = -1.2022144678024274 [Eh] Correlation Energy = -1.6641315916623345 [Eh] Total Energy = -542.1623159229955036 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1539723746199690 [Eh] SCS Opposite-Spin Energy = -1.4426573613629128 [Eh] SCS Correlation Energy = -1.5966297359828818 [Eh] SCS Total Energy = -542.0948140673160651 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:54:52 2019 Module time: user time = 13.56 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3234.34 seconds = 53.91 minutes system time = 33.31 seconds = 0.56 minutes total time = 1077 seconds = 17.95 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16231592299550) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.051963274742 0.000000000000 0.000000000000 2 -542.162315922996 -69.247335129388 -69.247335129388 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.8 -69.247335 Molecule: Setting geometry variable R to 2.900000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:54:53 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11701 B = 0.01074 C = 0.01042 [cm^-1] Rotational constants: A = 3507.96867 B = 321.86183 C = 312.46613 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6748798838E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061678487067 -3.09706e+01 2.01551e-01 @DF-RHF iter 1: -172.18764238483385 -1.41217e+02 2.11683e-01 @DF-RHF iter 2: -290.03814229917299 -1.17850e+02 1.21541e-01 DIIS @DF-RHF iter 3: -295.15184329810114 -5.11370e+00 2.59250e-02 DIIS @DF-RHF iter 4: -296.66544660281437 -1.51360e+00 6.58333e-03 DIIS @DF-RHF iter 5: -296.72437096111537 -5.89244e-02 1.20332e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72810894578095 -3.73798e-03 2.70234e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72811649471930 -7.54894e-06 9.36022e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72811649481497 -9.56675e-11 6.27873e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.441240 2A -5.289824 3A -5.289493 4A -5.289474 5A -1.983347 6A -1.983242 7A -1.983225 8A -1.982887 9A -1.982886 10A -0.587004 11A -0.108099 12A -0.108058 13A -0.107164 Virtual: 14A 0.206080 15A 0.268424 16A 0.291468 17A 0.338400 18A 0.348392 19A 0.359447 20A 0.410620 21A 0.440411 22A 0.462251 23A 0.511127 24A 0.551333 25A 0.588456 26A 0.620781 27A 0.636699 28A 0.659329 29A 0.696264 30A 0.716970 31A 0.737443 32A 0.781697 33A 0.792450 34A 0.814952 35A 0.830705 36A 0.842469 37A 0.854782 38A 0.875124 39A 0.893362 40A 0.901061 41A 0.916462 42A 0.926051 43A 0.946445 44A 1.045829 45A 1.066561 46A 1.106845 47A 1.119597 48A 1.200078 49A 1.256004 50A 1.260612 51A 1.369102 52A 1.411107 53A 1.634296 54A 1.706521 55A 1.782399 56A 1.847474 57A 1.881772 58A 1.904076 59A 1.943193 60A 1.997292 61A 2.054367 62A 2.082685 63A 2.170731 64A 2.194822 65A 2.208324 66A 2.217004 67A 2.260854 68A 2.290057 69A 2.299256 70A 2.344225 71A 2.356020 72A 2.405913 73A 2.429790 74A 2.453027 75A 2.489307 76A 2.509077 77A 2.523842 78A 2.550309 79A 2.609214 80A 2.713400 81A 2.762285 82A 2.797157 83A 2.845086 84A 2.925994 85A 2.986039 86A 2.994645 87A 3.048933 88A 3.089269 89A 3.127752 90A 3.186911 91A 3.243910 92A 3.261455 93A 3.336947 94A 3.349236 95A 3.391297 96A 3.479854 97A 3.553351 98A 3.559106 99A 3.635173 100A 3.707121 101A 4.008206 102A 4.059438 103A 4.087877 104A 4.141170 105A 4.178711 106A 4.218480 107A 4.313260 108A 4.383273 109A 4.388741 110A 4.439676 111A 4.498630 112A 4.503021 113A 4.519880 114A 4.583218 115A 4.741246 116A 4.908959 117A 5.022663 118A 5.122270 119A 5.172043 120A 5.281544 121A 5.311446 122A 5.543003 123A 5.953851 124A 6.313965 125A 6.347237 126A 6.446993 127A 6.472168 128A 19.455732 129A 19.460528 130A 19.579555 131A 19.615823 132A 19.786297 133A 26.809394 134A 26.957786 135A 27.073917 136A 56.725848 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72811649481497 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1843486428356300 Two-Electron Energy = 228.4562321480206037 Total Energy = -296.7281164948150263 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11701 B = 0.01074 C = 0.01042 [cm^-1] Rotational constants: A = 3507.96867 B = 321.86183 C = 312.46613 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2666597745E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73259000358428 -2.96733e+02 8.31925e-04 @DF-RHF iter 1: -296.74252122303994 -9.93122e-03 1.10600e-04 @DF-RHF iter 2: -296.74343935591526 -9.18133e-04 3.52984e-05 DIIS @DF-RHF iter 3: -296.74356823099521 -1.28875e-04 1.00498e-05 DIIS @DF-RHF iter 4: -296.74357303466070 -4.80367e-06 3.46392e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357384974445 -8.15084e-07 3.09050e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357384974428 1.70530e-13 2.82700e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464609 2A -5.312793 3A -5.312793 4A -5.312792 5A -2.006691 6A -2.006690 7A -2.006690 8A -2.006686 9A -2.006686 10A -0.607671 11A -0.126058 12A -0.126053 13A -0.126027 Virtual: 14A 0.139174 15A 0.168668 16A 0.172431 17A 0.177362 18A 0.191099 19A 0.202791 20A 0.217453 21A 0.230968 22A 0.238657 23A 0.262740 24A 0.272346 25A 0.285054 26A 0.299578 27A 0.303188 28A 0.311003 29A 0.330492 30A 0.336444 31A 0.344307 32A 0.350503 33A 0.362553 34A 0.369005 35A 0.377329 36A 0.380930 37A 0.391559 38A 0.402414 39A 0.406890 40A 0.409408 41A 0.414639 42A 0.421638 43A 0.438847 44A 0.445063 45A 0.447650 46A 0.456468 47A 0.465554 48A 0.475823 49A 0.481835 50A 0.490969 51A 0.494920 52A 0.504771 53A 0.520975 54A 0.525569 55A 0.528010 56A 0.539681 57A 0.546650 58A 0.560536 59A 0.563395 60A 0.574315 61A 0.581989 62A 0.592916 63A 0.594177 64A 0.598118 65A 0.610502 66A 0.612777 67A 0.623430 68A 0.624716 69A 0.641401 70A 0.648837 71A 0.665799 72A 0.680363 73A 0.692515 74A 0.698734 75A 0.700775 76A 0.709512 77A 0.715292 78A 0.718561 79A 0.730555 80A 0.741509 81A 0.743940 82A 0.765217 83A 0.788437 84A 0.797552 85A 0.805033 86A 0.812055 87A 0.824120 88A 0.841766 89A 0.845997 90A 0.859487 91A 0.863989 92A 0.877209 93A 0.888761 94A 0.900301 95A 0.918174 96A 0.921446 97A 0.929276 98A 0.941142 99A 0.952663 100A 0.967672 101A 0.985481 102A 0.992701 103A 1.001229 104A 1.013622 105A 1.036948 106A 1.056713 107A 1.062743 108A 1.081611 109A 1.111895 110A 1.126544 111A 1.136476 112A 1.161103 113A 1.176302 114A 1.213667 115A 1.233929 116A 1.267458 117A 1.337915 118A 1.362712 119A 1.376909 120A 1.385543 121A 1.390729 122A 1.401681 123A 1.409607 124A 1.418248 125A 1.431966 126A 1.435975 127A 1.456602 128A 1.479086 129A 1.494774 130A 1.503578 131A 1.511306 132A 1.514589 133A 1.530790 134A 1.540018 135A 1.560588 136A 1.568445 137A 1.580162 138A 1.598049 139A 1.622805 140A 1.639678 141A 1.650311 142A 1.653677 143A 1.658642 144A 1.673787 145A 1.677485 146A 1.700670 147A 1.712565 148A 1.718725 149A 1.725552 150A 1.738984 151A 1.742476 152A 1.755127 153A 1.773109 154A 1.778598 155A 1.791265 156A 1.802351 157A 1.828012 158A 1.835844 159A 1.851793 160A 1.860676 161A 1.880493 162A 1.886810 163A 1.918650 164A 1.929400 165A 1.950911 166A 1.958044 167A 1.991732 168A 2.000729 169A 2.004268 170A 2.059001 171A 2.065035 172A 2.071145 173A 2.079535 174A 2.103041 175A 2.120134 176A 2.151529 177A 2.155830 178A 2.171291 179A 2.195566 180A 2.210753 181A 2.227385 182A 2.268992 183A 2.288626 184A 2.295553 185A 2.311175 186A 2.369390 187A 2.437768 188A 2.489418 189A 2.524712 190A 2.539951 191A 2.556491 192A 2.585925 193A 2.612966 194A 2.645573 195A 2.709896 196A 2.747085 197A 2.755105 198A 2.831654 199A 2.879993 200A 2.937750 201A 2.997299 202A 3.056674 203A 3.188208 204A 3.246283 205A 3.255101 206A 3.374759 207A 3.400777 208A 3.613339 209A 3.650178 210A 3.742661 211A 3.755432 212A 3.756678 213A 3.772753 214A 3.793869 215A 3.800212 216A 3.816245 217A 3.832288 218A 3.847699 219A 3.887698 220A 3.921460 221A 3.959275 222A 3.977095 223A 4.002255 224A 4.012863 225A 4.020025 226A 4.062753 227A 4.067974 228A 4.078615 229A 4.138580 230A 4.153680 231A 4.178032 232A 4.184806 233A 4.203379 234A 4.260777 235A 4.303158 236A 4.318489 237A 4.332822 238A 4.346082 239A 4.367947 240A 4.388957 241A 4.461442 242A 4.466606 243A 4.494360 244A 4.516512 245A 4.524942 246A 4.525930 247A 4.573811 248A 4.623276 249A 4.639794 250A 4.688566 251A 4.726512 252A 4.732360 253A 4.747659 254A 4.749097 255A 4.769865 256A 4.787556 257A 4.809498 258A 4.824223 259A 4.827127 260A 4.840182 261A 4.857306 262A 4.875827 263A 4.900487 264A 4.916581 265A 4.922647 266A 4.943506 267A 4.949735 268A 4.964568 269A 4.977471 270A 4.986784 271A 4.992068 272A 4.999128 273A 5.013570 274A 5.022839 275A 5.048951 276A 5.057584 277A 5.079200 278A 5.091872 279A 5.103319 280A 5.113131 281A 5.137749 282A 5.163393 283A 5.177374 284A 5.186514 285A 5.197660 286A 5.203818 287A 5.247018 288A 5.305022 289A 5.329310 290A 5.362988 291A 5.364573 292A 5.396500 293A 5.431635 294A 5.459258 295A 5.508844 296A 5.542839 297A 5.559834 298A 5.575603 299A 5.630528 300A 5.654580 301A 5.700908 302A 5.764110 303A 5.864395 304A 5.924615 305A 5.947643 306A 5.996383 307A 6.024520 308A 6.039801 309A 6.157610 310A 6.160213 311A 6.272084 312A 6.294543 313A 6.324063 314A 6.414314 315A 6.436457 316A 6.477314 317A 6.545839 318A 6.566332 319A 6.572989 320A 6.612716 321A 6.653219 322A 6.702820 323A 6.711088 324A 6.860164 325A 6.862129 326A 6.878521 327A 6.902222 328A 7.012372 329A 7.067409 330A 7.146733 331A 7.186337 332A 7.219134 333A 7.357243 334A 7.401085 335A 7.431278 336A 7.461438 337A 7.491156 338A 7.532120 339A 7.544492 340A 7.586361 341A 7.667612 342A 7.692966 343A 7.732341 344A 7.769731 345A 7.881777 346A 7.944799 347A 7.966512 348A 8.011595 349A 8.036782 350A 8.142825 351A 8.194787 352A 8.270824 353A 8.421486 354A 8.462762 355A 8.784429 356A 8.821094 357A 8.919250 358A 8.944732 359A 9.028920 360A 9.530875 361A 9.554141 362A 9.612800 363A 9.671474 364A 9.921838 365A 9.938479 366A 11.550538 367A 11.775873 368A 15.042781 369A 15.107318 370A 15.439854 371A 35.549138 372A 35.570466 373A 35.840468 374A 43.927032 375A 67.475214 376A 67.638710 377A 94.808101 378A 94.898431 379A 95.321258 380A 118.997726 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357384974428 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6426711946287469 Two-Electron Energy = 227.8990973448844670 Total Energy = -296.7435738497442799 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 137.0051 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -142.4852 Dipole Moment: [e a0] X: -1.1884 Y: -3.2202 Z: -5.4800 Total: 6.4662 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -13.9288 Total: 16.4356 *** tstop() called on g1 at Wed Mar 13 12:55:22 2019 Module time: user time = 88.03 seconds = 1.47 minutes system time = 0.57 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 3322.76 seconds = 55.38 minutes system time = 33.88 seconds = 0.56 minutes total time = 1107 seconds = 18.45 minutes *** tstart() called on g1 *** at Wed Mar 13 12:55:22 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435738497442799 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2130296268708723 [Eh] Opposite-Spin Energy = -0.3843498825742718 [Eh] Correlation Energy = -0.5973795094451441 [Eh] Total Energy = -297.3409533591894274 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0710098756236241 [Eh] SCS Opposite-Spin Energy = -0.4612198590891261 [Eh] SCS Correlation Energy = -0.5322297347127503 [Eh] SCS Total Energy = -297.2758035844570372 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:55:26 2019 Module time: user time = 9.59 seconds = 0.16 minutes system time = 0.30 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3332.35 seconds = 55.54 minutes system time = 34.18 seconds = 0.57 minutes total time = 1111 seconds = 18.52 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34095335918943) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:55:26 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11701 B = 0.01074 C = 0.01042 [cm^-1] Rotational constants: A = 3507.96867 B = 321.86183 C = 312.46613 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6748798838E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09101750396698 -2.41091e+02 6.45241e-02 @DF-RHF iter 1: -243.23019360451875 -2.13918e+00 8.12870e-03 @DF-RHF iter 2: -243.36164943389539 -1.31456e-01 3.34335e-03 DIIS @DF-RHF iter 3: -243.38566470757229 -2.40153e-02 7.94614e-04 DIIS @DF-RHF iter 4: -243.38793635231355 -2.27164e-03 1.98422e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38811161906381 -1.75267e-04 6.35855e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38811162085739 -1.79358e-09 3.54744e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794474 2A -15.792845 3A -15.792765 4A -11.601629 5A -11.447828 6A -1.526017 7A -1.390369 8A -1.376287 9A -1.136498 10A -1.038365 11A -0.980515 12A -0.941202 13A -0.865677 14A -0.862132 15A -0.828353 16A -0.801750 17A -0.747111 18A -0.728212 19A -0.624196 20A -0.594779 Virtual: 21A -0.019853 22A 0.004252 23A 0.020599 24A 0.025447 25A 0.046803 26A 0.060233 27A 0.080639 28A 0.107350 29A 0.115943 30A 0.119611 31A 0.142070 32A 0.153304 33A 0.170108 34A 0.186142 35A 0.272560 36A 0.319573 37A 0.325468 38A 0.377437 39A 0.480384 40A 0.497685 41A 0.519301 42A 0.545010 43A 0.562784 44A 0.566397 45A 0.628461 46A 0.696163 47A 0.701612 48A 0.722326 49A 0.723249 50A 0.741926 51A 0.767119 52A 0.784219 53A 0.797542 54A 0.820947 55A 0.846168 56A 0.869843 57A 0.884634 58A 0.903522 59A 0.933492 60A 0.939983 61A 0.951731 62A 0.952216 63A 0.959854 64A 1.035396 65A 1.054925 66A 1.065186 67A 1.100445 68A 1.127232 69A 1.143914 70A 1.223551 71A 1.247851 72A 1.294994 73A 1.298211 74A 1.306098 75A 1.329044 76A 1.385244 77A 1.397884 78A 1.457897 79A 1.475790 80A 1.517787 81A 1.618133 82A 1.669744 83A 1.749246 84A 1.790689 85A 1.859299 86A 1.887216 87A 1.904049 88A 1.928256 89A 1.954703 90A 1.969438 91A 1.983899 92A 2.008632 93A 2.025840 94A 2.072335 95A 2.099941 96A 2.110434 97A 2.170091 98A 2.269806 99A 2.336031 100A 2.419722 101A 2.423616 102A 2.437218 103A 2.504715 104A 2.561600 105A 2.606180 106A 2.631212 107A 2.652381 108A 2.685943 109A 2.777932 110A 2.801416 111A 2.927044 112A 2.972774 113A 3.068400 114A 3.115313 115A 3.142806 116A 3.170866 117A 3.193656 118A 3.259025 119A 3.342340 120A 3.386405 121A 3.419132 122A 3.810629 123A 3.876533 124A 7.714372 125A 7.719216 126A 7.771971 127A 9.183584 128A 10.134783 129A 10.137326 130A 10.156204 131A 10.196631 132A 10.263606 133A 53.973215 134A 53.993817 135A 54.226911 136A 128.445578 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38811162085739 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9202823811253893 Two-Electron Energy = 266.0891388759406482 Total Energy = -243.3881116208573872 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11701 B = 0.01074 C = 0.01042 [cm^-1] Rotational constants: A = 3507.96867 B = 321.86183 C = 312.46613 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2666597745E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52235975705597 -2.43522e+02 1.00235e-02 @DF-RHF iter 1: -243.66293908736188 -1.40579e-01 3.15918e-04 @DF-RHF iter 2: -243.66382759130090 -8.88504e-04 5.55980e-05 DIIS @DF-RHF iter 3: -243.66388684826524 -5.92570e-05 2.05485e-05 DIIS @DF-RHF iter 4: -243.66389585919762 -9.01093e-06 4.96537e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66389672043721 -8.61240e-07 1.04406e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66389672043741 -1.98952e-13 4.08738e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789508 2A -15.789418 3A -15.787096 4A -11.595740 5A -11.440118 6A -1.535193 7A -1.400456 8A -1.387123 9A -1.142970 10A -1.041990 11A -0.976949 12A -0.938314 13A -0.861696 14A -0.858951 15A -0.826238 16A -0.797588 17A -0.745544 18A -0.727188 19A -0.622270 20A -0.592858 Virtual: 21A -0.082269 22A -0.064092 23A -0.060150 24A -0.049131 25A -0.029380 26A -0.025299 27A -0.019491 28A -0.011387 29A -0.006798 30A -0.004697 31A 0.015511 32A 0.034710 33A 0.039080 34A 0.047367 35A 0.055051 36A 0.058524 37A 0.070305 38A 0.072222 39A 0.086432 40A 0.088774 41A 0.095083 42A 0.099989 43A 0.107895 44A 0.116830 45A 0.119921 46A 0.129601 47A 0.139295 48A 0.154437 49A 0.157903 50A 0.163661 51A 0.169500 52A 0.178194 53A 0.180481 54A 0.190207 55A 0.195109 56A 0.201191 57A 0.204546 58A 0.210910 59A 0.215298 60A 0.222753 61A 0.231009 62A 0.240265 63A 0.245272 64A 0.259752 65A 0.262373 66A 0.281321 67A 0.281925 68A 0.290277 69A 0.293834 70A 0.298951 71A 0.301702 72A 0.314718 73A 0.319669 74A 0.329444 75A 0.332386 76A 0.341780 77A 0.343183 78A 0.347626 79A 0.363031 80A 0.374204 81A 0.378092 82A 0.394924 83A 0.400099 84A 0.406281 85A 0.412377 86A 0.427572 87A 0.434422 88A 0.438074 89A 0.443136 90A 0.457694 91A 0.462912 92A 0.472077 93A 0.484261 94A 0.494844 95A 0.516461 96A 0.521311 97A 0.534910 98A 0.552460 99A 0.556457 100A 0.567607 101A 0.576204 102A 0.594811 103A 0.608460 104A 0.619794 105A 0.629387 106A 0.632006 107A 0.647761 108A 0.656943 109A 0.681816 110A 0.688685 111A 0.698074 112A 0.704888 113A 0.707445 114A 0.725963 115A 0.736957 116A 0.739685 117A 0.767359 118A 0.776226 119A 0.780672 120A 0.796823 121A 0.803392 122A 0.819587 123A 0.827415 124A 0.835780 125A 0.863613 126A 0.880481 127A 0.901804 128A 0.913217 129A 0.925719 130A 0.952847 131A 0.959059 132A 0.966334 133A 0.980015 134A 0.990056 135A 1.017031 136A 1.022871 137A 1.036965 138A 1.062457 139A 1.069628 140A 1.093872 141A 1.102297 142A 1.131870 143A 1.140446 144A 1.151332 145A 1.188389 146A 1.197591 147A 1.204969 148A 1.215884 149A 1.221137 150A 1.243002 151A 1.264647 152A 1.285711 153A 1.296442 154A 1.314966 155A 1.331648 156A 1.350570 157A 1.379195 158A 1.384893 159A 1.396618 160A 1.433731 161A 1.460555 162A 1.464653 163A 1.494341 164A 1.513182 165A 1.529245 166A 1.557548 167A 1.578149 168A 1.602311 169A 1.623404 170A 1.641246 171A 1.648578 172A 1.666312 173A 1.695153 174A 1.728045 175A 1.733464 176A 1.823854 177A 1.860849 178A 1.863233 179A 1.872244 180A 1.872491 181A 1.884614 182A 1.896745 183A 1.925748 184A 1.935427 185A 1.943684 186A 1.954823 187A 1.974431 188A 1.988871 189A 2.001950 190A 2.013605 191A 2.033562 192A 2.045024 193A 2.073128 194A 2.097306 195A 2.165729 196A 2.200410 197A 2.211461 198A 2.223087 199A 2.250737 200A 2.284462 201A 2.302997 202A 2.328224 203A 2.337971 204A 2.366257 205A 2.435121 206A 2.450772 207A 2.493434 208A 2.542570 209A 2.640763 210A 2.665979 211A 2.705636 212A 2.745080 213A 2.777817 214A 2.822270 215A 2.839161 216A 2.887303 217A 2.907051 218A 2.935498 219A 2.957723 220A 2.978917 221A 2.997211 222A 3.027794 223A 3.044318 224A 3.064286 225A 3.078260 226A 3.114669 227A 3.154782 228A 3.167737 229A 3.182169 230A 3.214313 231A 3.228783 232A 3.236475 233A 3.269341 234A 3.293491 235A 3.297849 236A 3.307706 237A 3.318524 238A 3.331936 239A 3.349435 240A 3.364393 241A 3.370458 242A 3.383496 243A 3.420836 244A 3.437855 245A 3.470313 246A 3.490022 247A 3.538298 248A 3.557244 249A 3.570928 250A 3.591923 251A 3.618110 252A 3.639039 253A 3.651507 254A 3.662135 255A 3.671683 256A 3.698450 257A 3.747709 258A 3.756667 259A 3.803539 260A 3.847191 261A 3.880563 262A 3.928803 263A 3.935163 264A 3.946757 265A 4.022218 266A 4.030499 267A 4.046375 268A 4.056086 269A 4.113145 270A 4.129700 271A 4.143173 272A 4.150608 273A 4.184860 274A 4.208411 275A 4.214531 276A 4.223573 277A 4.236746 278A 4.241788 279A 4.255811 280A 4.279230 281A 4.301795 282A 4.309122 283A 4.345917 284A 4.357643 285A 4.370638 286A 4.393790 287A 4.432191 288A 4.439392 289A 4.461920 290A 4.478710 291A 4.510575 292A 4.547507 293A 4.569690 294A 4.592335 295A 4.615550 296A 4.633546 297A 4.676523 298A 4.716319 299A 4.828636 300A 4.872802 301A 4.918586 302A 4.948294 303A 4.966824 304A 4.974004 305A 4.988425 306A 4.998729 307A 5.021425 308A 5.035115 309A 5.047586 310A 5.083468 311A 5.125536 312A 5.164849 313A 5.207040 314A 5.245138 315A 5.274227 316A 5.274673 317A 5.338984 318A 5.386532 319A 5.402602 320A 5.414723 321A 5.460967 322A 5.498553 323A 5.520828 324A 5.562594 325A 5.579357 326A 5.582370 327A 5.615217 328A 5.640682 329A 5.684119 330A 5.748069 331A 5.780240 332A 5.814847 333A 5.831941 334A 5.854593 335A 5.887097 336A 5.889497 337A 5.945120 338A 5.993647 339A 6.013962 340A 6.035366 341A 6.086112 342A 6.111577 343A 6.156442 344A 6.174792 345A 6.318305 346A 6.444337 347A 6.601990 348A 6.738038 349A 6.817504 350A 6.977680 351A 7.053521 352A 7.134281 353A 7.166455 354A 7.319261 355A 10.057068 356A 10.068976 357A 10.071011 358A 10.072231 359A 10.093615 360A 10.109709 361A 10.128866 362A 10.144848 363A 10.208454 364A 10.496214 365A 12.570642 366A 12.576153 367A 12.640730 368A 12.652472 369A 12.674656 370A 17.076120 371A 24.417458 372A 24.746245 373A 34.036795 374A 34.107472 375A 34.520594 376A 84.058814 377A 84.083704 378A 84.395495 379A 88.299176 380A 289.036531 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66389672043741 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4994412734833986 Two-Electron Energy = 266.3925126687186093 Total Energy = -243.6638967204374353 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0098 Y: 0.5626 Z: 0.0016 Dipole Moment: [e a0] X: 0.0098 Y: 0.5626 Z: 0.0016 Total: 0.5627 Dipole Moment: [D] X: 0.0250 Y: 1.4301 Z: 0.0042 Total: 1.4303 *** tstop() called on g1 at Wed Mar 13 12:55:57 2019 Module time: user time = 101.87 seconds = 1.70 minutes system time = 0.77 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 3434.22 seconds = 57.24 minutes system time = 34.95 seconds = 0.58 minutes total time = 1142 seconds = 19.03 minutes *** tstart() called on g1 *** at Wed Mar 13 12:55:57 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6638967204374069 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393942986054471 [Eh] Opposite-Spin Energy = -0.8071332325249621 [Eh] Correlation Energy = -1.0465275311304092 [Eh] Total Energy = -244.7104242515678152 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797980995351490 [Eh] SCS Opposite-Spin Energy = -0.9685598790299544 [Eh] SCS Correlation Energy = -1.0483579785651034 [Eh] SCS Total Energy = -244.7122546990025000 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:56:01 2019 Module time: user time = 10.59 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3444.81 seconds = 57.41 minutes system time = 35.29 seconds = 0.59 minutes total time = 1146 seconds = 19.10 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71042425156782) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:56:01 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11701 B = 0.01074 C = 0.01042 [cm^-1] Rotational constants: A = 3507.96867 B = 321.86183 C = 312.46613 [MHz] Nuclear repulsion = 342.322894055283314 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6748798838E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.42778035603521 -2.88428e+02 2.05151e-01 @DF-RHF iter 1: -432.26134247230533 -1.43834e+02 1.93975e-01 @DF-RHF iter 2: -439.50311499466818 -7.24177e+00 1.64505e-01 DIIS @DF-RHF iter 3: -498.81979434082552 -5.93167e+01 1.08512e-01 DIIS @DF-RHF iter 4: -470.97915069608570 2.78406e+01 8.88247e-02 DIIS @DF-RHF iter 5: -518.67558281127356 -4.76964e+01 5.92666e-02 DIIS @DF-RHF iter 6: -537.91396606568571 -1.92384e+01 2.66234e-02 DIIS @DF-RHF iter 7: -539.93191598113310 -2.01795e+00 1.05764e-02 DIIS @DF-RHF iter 8: -540.18928910784280 -2.57373e-01 2.64208e-03 DIIS @DF-RHF iter 9: -540.21114559164403 -2.18565e-02 9.08512e-04 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.21489549291482 -3.74990e-03 2.30975e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.21489768712297 -2.19421e-06 1.27606e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.21489768712422 -1.25056e-12 1.00810e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.649502 2A -15.648887 3A -15.627061 4A -11.449978 5A -11.328049 6A -7.567772 7A -5.416347 8A -5.416206 9A -5.416095 10A -2.110189 11A -2.110170 12A -2.109954 13A -2.109825 14A -2.109805 15A -1.375765 16A -1.245365 17A -1.222978 18A -1.004854 19A -0.895048 20A -0.832633 21A -0.791152 22A -0.729997 23A -0.722377 24A -0.708629 25A -0.684296 26A -0.665971 27A -0.609943 28A -0.607344 29A -0.475788 30A -0.452535 31A -0.240483 32A -0.240315 33A -0.228863 Virtual: 34A 0.120935 35A 0.147953 36A 0.156119 37A 0.161127 38A 0.191361 39A 0.206993 40A 0.229273 41A 0.235683 42A 0.248184 43A 0.308393 44A 0.387952 45A 0.456277 46A 0.464903 47A 0.509073 48A 0.553289 49A 0.598609 50A 0.629503 51A 0.648583 52A 0.651295 53A 0.661798 54A 0.675044 55A 0.696944 56A 0.701485 57A 0.719136 58A 0.737891 59A 0.753885 60A 0.755959 61A 0.776959 62A 0.790531 63A 0.819742 64A 0.827254 65A 0.844705 66A 0.861563 67A 0.864532 68A 0.911650 69A 0.938649 70A 0.974785 71A 0.991107 72A 1.006963 73A 1.027277 74A 1.069853 75A 1.080213 76A 1.130584 77A 1.220155 78A 1.262877 79A 1.344021 80A 1.350113 81A 1.395138 82A 1.434743 83A 1.441095 84A 1.461898 85A 1.531581 86A 1.546228 87A 1.589753 88A 1.615677 89A 1.645572 90A 1.733918 91A 1.801326 92A 1.887191 93A 1.939920 94A 1.985155 95A 2.014545 96A 2.041534 97A 2.064375 98A 2.092666 99A 2.113392 100A 2.125727 101A 2.153777 102A 2.166454 103A 2.202551 104A 2.241312 105A 2.254391 106A 2.306424 107A 2.410515 108A 2.465014 109A 2.548411 110A 2.573618 111A 2.578539 112A 2.638973 113A 2.700553 114A 2.756018 115A 2.773856 116A 2.803822 117A 2.835805 118A 2.916640 119A 2.925804 120A 3.069408 121A 3.123777 122A 3.196583 123A 3.242732 124A 3.271619 125A 3.317785 126A 3.347820 127A 3.404241 128A 3.496374 129A 3.536150 130A 3.559790 131A 3.960464 132A 4.025646 133A 19.328809 134A 19.340287 135A 19.472171 136A 56.599775 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.21489768712422 => Energetics <= Nuclear Repulsion Energy = 342.3228940552833137 One-Electron Energy = -1529.4672314537112925 Two-Electron Energy = 646.9294397113037576 Total Energy = -540.2148976871242212 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11701 B = 0.01074 C = 0.01042 [cm^-1] Rotational constants: A = 3507.96867 B = 321.86183 C = 312.46613 [MHz] Nuclear repulsion = 342.322894055283314 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2666597745E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.35370731987985 -5.40354e+02 1.00609e-02 @DF-RHF iter 1: -540.50444017712459 -1.50733e-01 3.33656e-04 @DF-RHF iter 2: -540.50605777319913 -1.61760e-03 6.70859e-05 DIIS @DF-RHF iter 3: -540.50619842049616 -1.40647e-04 2.86038e-05 DIIS @DF-RHF iter 4: -540.50621956838199 -2.11479e-05 8.67707e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.50622319814261 -3.62976e-06 6.30936e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.50622319814465 -2.04636e-12 6.05362e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.647471 2A -15.646410 3A -15.625355 4A -11.446416 5A -11.320273 6A -7.588994 7A -5.437419 8A -5.437393 9A -5.436918 10A -2.131714 11A -2.131713 12A -2.131105 13A -2.131079 14A -2.130999 15A -1.387385 16A -1.257469 17A -1.236254 18A -1.012337 19A -0.900194 20A -0.831307 21A -0.790113 22A -0.746911 23A -0.720477 24A -0.707785 25A -0.685269 26A -0.662642 27A -0.609476 28A -0.606158 29A -0.476194 30A -0.452641 31A -0.257456 32A -0.257192 33A -0.245962 Virtual: 34A 0.035620 35A 0.056423 36A 0.060020 37A 0.084412 38A 0.089960 39A 0.093493 40A 0.096028 41A 0.106912 42A 0.112925 43A 0.127204 44A 0.144673 45A 0.149861 46A 0.155428 47A 0.163790 48A 0.170560 49A 0.192201 50A 0.201560 51A 0.207559 52A 0.217773 53A 0.227614 54A 0.237796 55A 0.238627 56A 0.247972 57A 0.260510 58A 0.271985 59A 0.276299 60A 0.282241 61A 0.286868 62A 0.292464 63A 0.295239 64A 0.307836 65A 0.309944 66A 0.316678 67A 0.320402 68A 0.323788 69A 0.329499 70A 0.340594 71A 0.345726 72A 0.348831 73A 0.358659 74A 0.370922 75A 0.372060 76A 0.378188 77A 0.402881 78A 0.407396 79A 0.410095 80A 0.416336 81A 0.422497 82A 0.430887 83A 0.436688 84A 0.445858 85A 0.451161 86A 0.453428 87A 0.466137 88A 0.469808 89A 0.477957 90A 0.486887 91A 0.489791 92A 0.504660 93A 0.509835 94A 0.519005 95A 0.521919 96A 0.539509 97A 0.541709 98A 0.545461 99A 0.558181 100A 0.562031 101A 0.564626 102A 0.583193 103A 0.583406 104A 0.595275 105A 0.602793 106A 0.609380 107A 0.627468 108A 0.643133 109A 0.652440 110A 0.665033 111A 0.673067 112A 0.680646 113A 0.696770 114A 0.707728 115A 0.719631 116A 0.731829 117A 0.743933 118A 0.757678 119A 0.767171 120A 0.783754 121A 0.789824 122A 0.817951 123A 0.840787 124A 0.850881 125A 0.858201 126A 0.894195 127A 0.897139 128A 0.902200 129A 0.910050 130A 0.924565 131A 0.931972 132A 0.945908 133A 0.956730 134A 0.982524 135A 0.986589 136A 1.011473 137A 1.019928 138A 1.027992 139A 1.053021 140A 1.079882 141A 1.093981 142A 1.098905 143A 1.108759 144A 1.129462 145A 1.132533 146A 1.142321 147A 1.162777 148A 1.172371 149A 1.191240 150A 1.219545 151A 1.231413 152A 1.244258 153A 1.248014 154A 1.263796 155A 1.270778 156A 1.279678 157A 1.298324 158A 1.312968 159A 1.325312 160A 1.335739 161A 1.347094 162A 1.349514 163A 1.374580 164A 1.390313 165A 1.396118 166A 1.400329 167A 1.425437 168A 1.445115 169A 1.455797 170A 1.469742 171A 1.476073 172A 1.504040 173A 1.520394 174A 1.532891 175A 1.551375 176A 1.566937 177A 1.588006 178A 1.615883 179A 1.638739 180A 1.654576 181A 1.664327 182A 1.678513 183A 1.708553 184A 1.710501 185A 1.721729 186A 1.754134 187A 1.757563 188A 1.766799 189A 1.778176 190A 1.799672 191A 1.835588 192A 1.854840 193A 1.860436 194A 1.925512 195A 1.941044 196A 1.944866 197A 2.002053 198A 2.011941 199A 2.017472 200A 2.061182 201A 2.066729 202A 2.077241 203A 2.099527 204A 2.123033 205A 2.142752 206A 2.146389 207A 2.193998 208A 2.202464 209A 2.239074 210A 2.314274 211A 2.348674 212A 2.396192 213A 2.450908 214A 2.550997 215A 2.576174 216A 2.590740 217A 2.679059 218A 2.771193 219A 2.800159 220A 2.841086 221A 2.885610 222A 2.904303 223A 2.950351 224A 2.982529 225A 3.016872 226A 3.040468 227A 3.052044 228A 3.078481 229A 3.111908 230A 3.116909 231A 3.163419 232A 3.176370 233A 3.199990 234A 3.212743 235A 3.244472 236A 3.281678 237A 3.295319 238A 3.316500 239A 3.355363 240A 3.366047 241A 3.378485 242A 3.400232 243A 3.426124 244A 3.434009 245A 3.436212 246A 3.447579 247A 3.462379 248A 3.477398 249A 3.498437 250A 3.502710 251A 3.509519 252A 3.550615 253A 3.567198 254A 3.600992 255A 3.606940 256A 3.630665 257A 3.632844 258A 3.655905 259A 3.680579 260A 3.688397 261A 3.706309 262A 3.711802 263A 3.736037 264A 3.745765 265A 3.752583 266A 3.761360 267A 3.775789 268A 3.784101 269A 3.795998 270A 3.810387 271A 3.826150 272A 3.842059 273A 3.887322 274A 3.909331 275A 3.941941 276A 3.986509 277A 4.008481 278A 4.068529 279A 4.073059 280A 4.083590 281A 4.161547 282A 4.169189 283A 4.186296 284A 4.198578 285A 4.259576 286A 4.278557 287A 4.286255 288A 4.298601 289A 4.328416 290A 4.347908 291A 4.355213 292A 4.359624 293A 4.377473 294A 4.381314 295A 4.428925 296A 4.442047 297A 4.459220 298A 4.480788 299A 4.496379 300A 4.510853 301A 4.527423 302A 4.567429 303A 4.570414 304A 4.586011 305A 4.608339 306A 4.649171 307A 4.687404 308A 4.705929 309A 4.725107 310A 4.752280 311A 4.766341 312A 4.799614 313A 4.861478 314A 4.959500 315A 5.009690 316A 5.040878 317A 5.054597 318A 5.085751 319A 5.123871 320A 5.127567 321A 5.136113 322A 5.141552 323A 5.162641 324A 5.177935 325A 5.189555 326A 5.239725 327A 5.272019 328A 5.305382 329A 5.338849 330A 5.380832 331A 5.404520 332A 5.410045 333A 5.484353 334A 5.516142 335A 5.546578 336A 5.557264 337A 5.594374 338A 5.634967 339A 5.662581 340A 5.698968 341A 5.705650 342A 5.721425 343A 5.754328 344A 5.770097 345A 5.823550 346A 5.895210 347A 5.918139 348A 5.958273 349A 5.972134 350A 5.982247 351A 6.019094 352A 6.035866 353A 6.095362 354A 6.138559 355A 6.163973 356A 6.180770 357A 6.230429 358A 6.249131 359A 6.298225 360A 6.321485 361A 6.463800 362A 6.586450 363A 6.747380 364A 6.881406 365A 6.965481 366A 7.127320 367A 7.202016 368A 7.277893 369A 7.315570 370A 7.466735 371A 24.565835 372A 24.867019 373A 34.181982 374A 34.259346 375A 34.668825 376A 35.425132 377A 35.446254 378A 35.715922 379A 43.802727 380A 118.873954 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.50622319814465 => Energetics <= Nuclear Repulsion Energy = 342.3228940552833137 One-Electron Energy = -1529.4852742353655231 Two-Electron Energy = 646.6561569819375563 Total Energy = -540.5062231981446530 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 137.0051 Electronic Dipole Moment: [e a0] X: -30.6901 Y: -82.6404 Z: -141.6327 Dipole Moment: [e a0] X: -0.9857 Y: -2.1579 Z: -4.6275 Total: 5.2002 Dipole Moment: [D] X: -2.5055 Y: -5.4848 Z: -11.7620 Total: 13.2176 *** tstop() called on g1 at Wed Mar 13 12:56:37 2019 Module time: user time = 113.60 seconds = 1.89 minutes system time = 1.07 seconds = 0.02 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 3558.42 seconds = 59.31 minutes system time = 36.36 seconds = 0.61 minutes total time = 1182 seconds = 19.70 minutes *** tstart() called on g1 *** at Wed Mar 13 12:56:37 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5062231981446530 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4605704722377902 [Eh] Opposite-Spin Energy = -1.2004423910542490 [Eh] Correlation Energy = -1.6610128632920391 [Eh] Total Energy = -542.1672360614367108 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1535234907459301 [Eh] SCS Opposite-Spin Energy = -1.4405308692650987 [Eh] SCS Correlation Energy = -1.5940543600110286 [Eh] SCS Total Energy = -542.1002775581556534 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:56:42 2019 Module time: user time = 13.82 seconds = 0.23 minutes system time = 0.44 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3572.24 seconds = 59.54 minutes system time = 36.80 seconds = 0.61 minutes total time = 1187 seconds = 19.78 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16723606143671) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.051377610757 0.000000000000 0.000000000000 2 -542.167236061437 -72.702278456612 -72.702278456612 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.9 -72.702278 Molecule: Setting geometry variable R to 3.000000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:56:42 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11564 B = 0.01026 C = 0.00996 [cm^-1] Rotational constants: A = 3466.87735 B = 307.48359 C = 298.68648 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6893632074E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061476844381 -3.09706e+01 2.00394e-01 @DF-RHF iter 1: -171.55578367064206 -1.40585e+02 2.11699e-01 @DF-RHF iter 2: -290.05438127201728 -1.18499e+02 1.21557e-01 DIIS @DF-RHF iter 3: -295.15273899775133 -5.09836e+00 2.59062e-02 DIIS @DF-RHF iter 4: -296.66590372565685 -1.51316e+00 6.56621e-03 DIIS @DF-RHF iter 5: -296.72422630700157 -5.83226e-02 1.20406e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72795694254285 -3.73064e-03 2.69750e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72796447164512 -7.52910e-06 9.36268e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72796447174022 -9.50990e-11 5.94777e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.440846 2A -5.289423 3A -5.289104 4A -5.289085 5A -1.982949 6A -1.982847 7A -1.982830 8A -1.982501 9A -1.982500 10A -0.586695 11A -0.107843 12A -0.107800 13A -0.106878 Virtual: 14A 0.204390 15A 0.265966 16A 0.288134 17A 0.336595 18A 0.346539 19A 0.357118 20A 0.408312 21A 0.438735 22A 0.460096 23A 0.509173 24A 0.545822 25A 0.587552 26A 0.618626 27A 0.634884 28A 0.657719 29A 0.692843 30A 0.717154 31A 0.737036 32A 0.783484 33A 0.792142 34A 0.815641 35A 0.830751 36A 0.843020 37A 0.849187 38A 0.875450 39A 0.891767 40A 0.895515 41A 0.908568 42A 0.920259 43A 0.938150 44A 1.042179 45A 1.061738 46A 1.086419 47A 1.113277 48A 1.186571 49A 1.247277 50A 1.255043 51A 1.364697 52A 1.407867 53A 1.632893 54A 1.704473 55A 1.780089 56A 1.842795 57A 1.878868 58A 1.899030 59A 1.934193 60A 1.988982 61A 2.052675 62A 2.077004 63A 2.168208 64A 2.190510 65A 2.205479 66A 2.210677 67A 2.259346 68A 2.288812 69A 2.297048 70A 2.341152 71A 2.350908 72A 2.401873 73A 2.425276 74A 2.450397 75A 2.485906 76A 2.504075 77A 2.520333 78A 2.547351 79A 2.602529 80A 2.709367 81A 2.759525 82A 2.792593 83A 2.841580 84A 2.915776 85A 2.982255 86A 2.988046 87A 3.040814 88A 3.085400 89A 3.114829 90A 3.182544 91A 3.240975 92A 3.258167 93A 3.329776 94A 3.344621 95A 3.387314 96A 3.476793 97A 3.550862 98A 3.557370 99A 3.631335 100A 3.703997 101A 4.005010 102A 4.055884 103A 4.083563 104A 4.137040 105A 4.175203 106A 4.214689 107A 4.303314 108A 4.371470 109A 4.384620 110A 4.432188 111A 4.494844 112A 4.497095 113A 4.515413 114A 4.577556 115A 4.736811 116A 4.903933 117A 5.015491 118A 5.118422 119A 5.166517 120A 5.280066 121A 5.309675 122A 5.538982 123A 5.950294 124A 6.310811 125A 6.342576 126A 6.442368 127A 6.467698 128A 19.451295 129A 19.458267 130A 19.564060 131A 19.615622 132A 19.783601 133A 26.805336 134A 26.953206 135A 27.065794 136A 56.718069 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72796447174022 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.1933292695599675 Two-Electron Energy = 228.4653647978197455 Total Energy = -296.7279644717402221 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11564 B = 0.01026 C = 0.00996 [cm^-1] Rotational constants: A = 3466.87735 B = 307.48359 C = 298.68648 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2674537978E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73243593713920 -2.96732e+02 8.41894e-04 @DF-RHF iter 1: -296.74251403491496 -1.00781e-02 1.11338e-04 @DF-RHF iter 2: -296.74343834830847 -9.24313e-04 3.53440e-05 DIIS @DF-RHF iter 3: -296.74356756707823 -1.29219e-04 9.85251e-06 DIIS @DF-RHF iter 4: -296.74357225317016 -4.68609e-06 3.43929e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357305475706 -8.01587e-07 3.02659e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357305475775 -6.82121e-13 2.77252e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464604 2A -5.312788 3A -5.312788 4A -5.312787 5A -2.006687 6A -2.006686 7A -2.006686 8A -2.006681 9A -2.006681 10A -0.607669 11A -0.126058 12A -0.126053 13A -0.126026 Virtual: 14A 0.138240 15A 0.168272 16A 0.173138 17A 0.177321 18A 0.190817 19A 0.201827 20A 0.216160 21A 0.229664 22A 0.237194 23A 0.261483 24A 0.270654 25A 0.284226 26A 0.298627 27A 0.301914 28A 0.309762 29A 0.328601 30A 0.335208 31A 0.342712 32A 0.348828 33A 0.360895 34A 0.367819 35A 0.376564 36A 0.378830 37A 0.389590 38A 0.400842 39A 0.405086 40A 0.408832 41A 0.413042 42A 0.420223 43A 0.437786 44A 0.443314 45A 0.446492 46A 0.454450 47A 0.464260 48A 0.473521 49A 0.480015 50A 0.489322 51A 0.493171 52A 0.502521 53A 0.519523 54A 0.523302 55A 0.527118 56A 0.537570 57A 0.544906 58A 0.559050 59A 0.562065 60A 0.573289 61A 0.580507 62A 0.589809 63A 0.592741 64A 0.595988 65A 0.608091 66A 0.610510 67A 0.622353 68A 0.623021 69A 0.637828 70A 0.646174 71A 0.664801 72A 0.679535 73A 0.690991 74A 0.696522 75A 0.699247 76A 0.706720 77A 0.713425 78A 0.716866 79A 0.728614 80A 0.738418 81A 0.740661 82A 0.761174 83A 0.786117 84A 0.794533 85A 0.802890 86A 0.808849 87A 0.820470 88A 0.838076 89A 0.843754 90A 0.853994 91A 0.859976 92A 0.874261 93A 0.884483 94A 0.895927 95A 0.915261 96A 0.918160 97A 0.924797 98A 0.935678 99A 0.947720 100A 0.964013 101A 0.977555 102A 0.990403 103A 0.997951 104A 1.007414 105A 1.032565 106A 1.053295 107A 1.059486 108A 1.078850 109A 1.107585 110A 1.123201 111A 1.133260 112A 1.158909 113A 1.173283 114A 1.208612 115A 1.228188 116A 1.265423 117A 1.337268 118A 1.361987 119A 1.375547 120A 1.384705 121A 1.390334 122A 1.398999 123A 1.405174 124A 1.413370 125A 1.426719 126A 1.430713 127A 1.452320 128A 1.476398 129A 1.491187 130A 1.497354 131A 1.508955 132A 1.510267 133A 1.527992 134A 1.534848 135A 1.557567 136A 1.560549 137A 1.574212 138A 1.590998 139A 1.613840 140A 1.633635 141A 1.644525 142A 1.650658 143A 1.657565 144A 1.669160 145A 1.672739 146A 1.694312 147A 1.705549 148A 1.711829 149A 1.721381 150A 1.728372 151A 1.739837 152A 1.751812 153A 1.767488 154A 1.771019 155A 1.784646 156A 1.799289 157A 1.819355 158A 1.829480 159A 1.838973 160A 1.855458 161A 1.870018 162A 1.882970 163A 1.915976 164A 1.922181 165A 1.948072 166A 1.949048 167A 1.987667 168A 1.994375 169A 1.999771 170A 2.053132 171A 2.060824 172A 2.067879 173A 2.074676 174A 2.098632 175A 2.103015 176A 2.146195 177A 2.161017 178A 2.168917 179A 2.191706 180A 2.206401 181A 2.218871 182A 2.264192 183A 2.286296 184A 2.291130 185A 2.306325 186A 2.348885 187A 2.433889 188A 2.480004 189A 2.520837 190A 2.535146 191A 2.553203 192A 2.583032 193A 2.609104 194A 2.641827 195A 2.708775 196A 2.744550 197A 2.751103 198A 2.825078 199A 2.873763 200A 2.931739 201A 2.993791 202A 3.049015 203A 3.185115 204A 3.242070 205A 3.250434 206A 3.370324 207A 3.397752 208A 3.610032 209A 3.646771 210A 3.741326 211A 3.753739 212A 3.755004 213A 3.769760 214A 3.788371 215A 3.792601 216A 3.815624 217A 3.829877 218A 3.842892 219A 3.883725 220A 3.904417 221A 3.951850 222A 3.973842 223A 3.998963 224A 4.004471 225A 4.016740 226A 4.052276 227A 4.063393 228A 4.072305 229A 4.137312 230A 4.150967 231A 4.173825 232A 4.178231 233A 4.199801 234A 4.257083 235A 4.298837 236A 4.315647 237A 4.328024 238A 4.343479 239A 4.365828 240A 4.385643 241A 4.457043 242A 4.461819 243A 4.492401 244A 4.511179 245A 4.522217 246A 4.523438 247A 4.571547 248A 4.619543 249A 4.635927 250A 4.684320 251A 4.724094 252A 4.725846 253A 4.739447 254A 4.746135 255A 4.764483 256A 4.783676 257A 4.805613 258A 4.816769 259A 4.824206 260A 4.833531 261A 4.854839 262A 4.871948 263A 4.895713 264A 4.913796 265A 4.919639 266A 4.941176 267A 4.946689 268A 4.961742 269A 4.974500 270A 4.982003 271A 4.988334 272A 4.994424 273A 5.008501 274A 5.018288 275A 5.040561 276A 5.049797 277A 5.067361 278A 5.080748 279A 5.095665 280A 5.108079 281A 5.129596 282A 5.156205 283A 5.172634 284A 5.183270 285A 5.189949 286A 5.201258 287A 5.243468 288A 5.302351 289A 5.322511 290A 5.357343 291A 5.360167 292A 5.393669 293A 5.417459 294A 5.451474 295A 5.505750 296A 5.538891 297A 5.557106 298A 5.571521 299A 5.626893 300A 5.650451 301A 5.696398 302A 5.759920 303A 5.861440 304A 5.920466 305A 5.943442 306A 5.992634 307A 6.019569 308A 6.038083 309A 6.153707 310A 6.158027 311A 6.269864 312A 6.291442 313A 6.320777 314A 6.409950 315A 6.433066 316A 6.473187 317A 6.541948 318A 6.563404 319A 6.569133 320A 6.609304 321A 6.648504 322A 6.700084 323A 6.705231 324A 6.856359 325A 6.859888 326A 6.872133 327A 6.896685 328A 7.009728 329A 7.063846 330A 7.143658 331A 7.184432 332A 7.215658 333A 7.351238 334A 7.396776 335A 7.425734 336A 7.458064 337A 7.484913 338A 7.527202 339A 7.540850 340A 7.582055 341A 7.662842 342A 7.689765 343A 7.725955 344A 7.765950 345A 7.874850 346A 7.941598 347A 7.963961 348A 8.008485 349A 8.033990 350A 8.139295 351A 8.190622 352A 8.265741 353A 8.417451 354A 8.459317 355A 8.779758 356A 8.817405 357A 8.915439 358A 8.941415 359A 9.024761 360A 9.527386 361A 9.549978 362A 9.607691 363A 9.667910 364A 9.918178 365A 9.931004 366A 11.548974 367A 11.771287 368A 15.038862 369A 15.100711 370A 15.435741 371A 35.541877 372A 35.560325 373A 35.814884 374A 43.910651 375A 67.471038 376A 67.636692 377A 94.802923 378A 94.890638 379A 95.316802 380A 118.993527 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357305475775 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6427573817067014 Two-Electron Energy = 227.8991843269490118 Total Energy = -296.7435730547576895 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 141.7295 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -147.3986 Dipole Moment: [e a0] X: -1.1884 Y: -3.2202 Z: -5.6692 Total: 6.6273 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -14.4096 Total: 16.8450 *** tstop() called on g1 at Wed Mar 13 12:57:32 2019 Module time: user time = 87.95 seconds = 1.47 minutes system time = 0.55 seconds = 0.01 minutes total time = 50 seconds = 0.83 minutes Total time: user time = 3660.59 seconds = 61.01 minutes system time = 37.35 seconds = 0.62 minutes total time = 1237 seconds = 20.62 minutes *** tstart() called on g1 *** at Wed Mar 13 12:57:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435730547577464 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2128995626471762 [Eh] Opposite-Spin Energy = -0.3839344917061813 [Eh] Correlation Energy = -0.5968340543533576 [Eh] Total Energy = -297.3404071091110836 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0709665208823921 [Eh] SCS Opposite-Spin Energy = -0.4607213900474176 [Eh] SCS Correlation Energy = -0.5316879109298096 [Eh] SCS Total Energy = -297.2752609656875507 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:57:38 2019 Module time: user time = 10.02 seconds = 0.17 minutes system time = 0.26 seconds = 0.00 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 3670.61 seconds = 61.18 minutes system time = 37.61 seconds = 0.63 minutes total time = 1243 seconds = 20.72 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34040710911108) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:57:38 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11564 B = 0.01026 C = 0.00996 [cm^-1] Rotational constants: A = 3466.87735 B = 307.48359 C = 298.68648 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6893632074E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09112871693421 -2.41091e+02 6.45064e-02 @DF-RHF iter 1: -243.23014156002796 -2.13901e+00 8.12842e-03 @DF-RHF iter 2: -243.36160219803577 -1.31461e-01 3.34244e-03 DIIS @DF-RHF iter 3: -243.38560618697340 -2.40040e-02 7.94543e-04 DIIS @DF-RHF iter 4: -243.38787742984741 -2.27124e-03 1.98373e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38805265676859 -1.75227e-04 6.36165e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38805265856169 -1.79310e-09 3.55192e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794437 2A -15.792882 3A -15.792728 4A -11.601617 5A -11.447810 6A -1.526011 7A -1.390359 8A -1.376287 9A -1.136485 10A -1.038352 11A -0.980505 12A -0.941213 13A -0.865669 14A -0.862134 15A -0.828338 16A -0.801736 17A -0.747099 18A -0.728197 19A -0.624200 20A -0.594774 Virtual: 21A -0.019952 22A 0.004492 23A 0.020700 24A 0.025527 25A 0.046485 26A 0.060040 27A 0.080598 28A 0.107462 29A 0.115965 30A 0.119654 31A 0.142443 32A 0.152862 33A 0.166109 34A 0.185890 35A 0.270886 36A 0.319108 37A 0.325354 38A 0.376651 39A 0.479938 40A 0.497529 41A 0.519267 42A 0.545108 43A 0.562497 44A 0.565246 45A 0.623110 46A 0.696311 47A 0.701574 48A 0.722525 49A 0.723384 50A 0.742042 51A 0.769094 52A 0.784936 53A 0.796956 54A 0.822709 55A 0.847913 56A 0.872083 57A 0.884627 58A 0.902491 59A 0.932744 60A 0.939721 61A 0.953289 62A 0.955008 63A 0.957827 64A 1.032159 65A 1.048158 66A 1.066374 67A 1.094929 68A 1.124244 69A 1.136296 70A 1.222204 71A 1.240060 72A 1.292305 73A 1.295057 74A 1.300841 75A 1.304533 76A 1.382796 77A 1.397649 78A 1.450326 79A 1.470270 80A 1.516936 81A 1.618132 82A 1.669230 83A 1.748002 84A 1.788879 85A 1.858094 86A 1.886813 87A 1.901254 88A 1.927987 89A 1.953716 90A 1.964846 91A 1.982591 92A 2.007517 93A 2.025342 94A 2.071338 95A 2.099325 96A 2.109721 97A 2.169566 98A 2.269625 99A 2.335324 100A 2.419259 101A 2.423557 102A 2.436274 103A 2.504362 104A 2.561483 105A 2.604634 106A 2.631062 107A 2.652331 108A 2.685904 109A 2.777920 110A 2.801394 111A 2.927047 112A 2.972695 113A 3.068206 114A 3.115322 115A 3.142376 116A 3.169725 117A 3.192140 118A 3.258426 119A 3.341112 120A 3.386113 121A 3.419133 122A 3.810315 123A 3.875986 124A 7.714537 125A 7.719632 126A 7.770016 127A 9.180120 128A 10.136269 129A 10.137970 130A 10.154147 131A 10.183395 132A 10.241360 133A 53.967080 134A 53.988951 135A 54.213764 136A 128.434898 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38805265856169 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9205018653749448 Two-Electron Energy = 266.0894173224859287 Total Energy = -243.3880526585616622 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11564 B = 0.01026 C = 0.00996 [cm^-1] Rotational constants: A = 3466.87735 B = 307.48359 C = 298.68648 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2674537978E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52234714771436 -2.43522e+02 1.00222e-02 @DF-RHF iter 1: -243.66296015178858 -1.40613e-01 3.16032e-04 @DF-RHF iter 2: -243.66385309479591 -8.92943e-04 5.56527e-05 DIIS @DF-RHF iter 3: -243.66391272877726 -5.96340e-05 2.05620e-05 DIIS @DF-RHF iter 4: -243.66392177783902 -9.04906e-06 4.98922e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66392265010523 -8.72266e-07 1.06071e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66392265010501 2.27374e-13 4.48432e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789516 2A -15.789428 3A -15.787146 4A -11.595756 5A -11.440123 6A -1.535208 7A -1.400470 8A -1.387141 9A -1.142979 10A -1.042003 11A -0.976965 12A -0.938335 13A -0.861708 14A -0.858969 15A -0.826247 16A -0.797598 17A -0.745553 18A -0.727193 19A -0.622283 20A -0.592868 Virtual: 21A -0.082279 22A -0.063672 23A -0.059858 24A -0.048478 25A -0.029326 26A -0.025657 27A -0.019683 28A -0.011749 29A -0.006870 30A -0.005027 31A 0.014389 32A 0.034737 33A 0.039085 34A 0.047280 35A 0.054600 36A 0.058516 37A 0.070393 38A 0.072033 39A 0.086426 40A 0.088763 41A 0.095266 42A 0.099914 43A 0.107819 44A 0.116343 45A 0.119683 46A 0.129054 47A 0.138391 48A 0.153937 49A 0.155968 50A 0.163327 51A 0.168990 52A 0.176989 53A 0.179446 54A 0.189001 55A 0.194233 56A 0.200106 57A 0.203690 58A 0.209923 59A 0.214351 60A 0.222490 61A 0.230081 62A 0.239961 63A 0.243624 64A 0.259584 65A 0.261962 66A 0.280933 67A 0.281278 68A 0.289450 69A 0.293686 70A 0.298778 71A 0.299903 72A 0.314394 73A 0.319694 74A 0.328814 75A 0.331838 76A 0.341153 77A 0.341472 78A 0.346908 79A 0.362990 80A 0.374114 81A 0.377991 82A 0.393305 83A 0.399680 84A 0.405262 85A 0.411667 86A 0.426055 87A 0.434082 88A 0.437867 89A 0.441063 90A 0.456962 91A 0.459837 92A 0.470452 93A 0.482267 94A 0.493545 95A 0.515980 96A 0.520477 97A 0.534211 98A 0.551667 99A 0.554805 100A 0.567250 101A 0.574727 102A 0.593030 103A 0.606324 104A 0.617740 105A 0.626562 106A 0.630023 107A 0.645570 108A 0.654345 109A 0.677847 110A 0.687902 111A 0.694564 112A 0.701375 113A 0.704433 114A 0.723662 115A 0.734731 116A 0.736823 117A 0.765850 118A 0.775461 119A 0.780711 120A 0.794581 121A 0.802337 122A 0.818586 123A 0.826882 124A 0.831134 125A 0.862073 126A 0.880498 127A 0.900114 128A 0.902018 129A 0.922817 130A 0.950736 131A 0.954433 132A 0.965610 133A 0.978772 134A 0.987338 135A 1.014649 136A 1.022002 137A 1.035947 138A 1.059821 139A 1.069672 140A 1.091826 141A 1.100729 142A 1.132043 143A 1.140568 144A 1.148428 145A 1.181648 146A 1.194902 147A 1.199154 148A 1.209178 149A 1.220875 150A 1.242238 151A 1.262178 152A 1.282440 153A 1.294335 154A 1.311146 155A 1.329808 156A 1.349993 157A 1.378340 158A 1.382106 159A 1.394334 160A 1.433004 161A 1.459554 162A 1.463810 163A 1.494879 164A 1.513515 165A 1.528062 166A 1.556756 167A 1.576970 168A 1.601766 169A 1.623104 170A 1.640919 171A 1.646540 172A 1.666955 173A 1.691018 174A 1.727938 175A 1.733207 176A 1.821936 177A 1.858941 178A 1.861147 179A 1.870107 180A 1.870657 181A 1.880366 182A 1.886197 183A 1.922144 184A 1.927116 185A 1.940856 186A 1.950616 187A 1.966704 188A 1.983223 189A 1.989458 190A 2.012959 191A 2.019268 192A 2.034280 193A 2.071569 194A 2.094571 195A 2.153107 196A 2.198967 197A 2.209503 198A 2.219743 199A 2.244235 200A 2.278177 201A 2.292470 202A 2.322732 203A 2.326228 204A 2.358276 205A 2.435044 206A 2.447504 207A 2.481396 208A 2.541857 209A 2.640258 210A 2.664716 211A 2.708493 212A 2.743272 213A 2.775404 214A 2.821289 215A 2.838503 216A 2.886275 217A 2.906027 218A 2.932384 219A 2.952190 220A 2.978924 221A 2.996808 222A 3.026471 223A 3.041684 224A 3.063103 225A 3.074241 226A 3.108787 227A 3.152931 228A 3.167233 229A 3.180893 230A 3.214327 231A 3.227511 232A 3.236200 233A 3.267505 234A 3.292135 235A 3.297257 236A 3.306568 237A 3.311546 238A 3.325952 239A 3.346640 240A 3.361403 241A 3.368243 242A 3.378780 243A 3.419894 244A 3.435429 245A 3.468941 246A 3.489833 247A 3.537621 248A 3.554735 249A 3.570275 250A 3.591371 251A 3.618031 252A 3.638630 253A 3.650362 254A 3.661071 255A 3.671341 256A 3.697174 257A 3.746476 258A 3.755445 259A 3.802997 260A 3.846554 261A 3.880056 262A 3.927805 263A 3.934699 264A 3.946164 265A 4.018097 266A 4.029676 267A 4.046233 268A 4.055410 269A 4.107635 270A 4.121544 271A 4.143549 272A 4.147202 273A 4.180469 274A 4.207359 275A 4.213395 276A 4.223645 277A 4.233561 278A 4.239181 279A 4.247650 280A 4.276221 281A 4.299477 282A 4.308046 283A 4.337329 284A 4.355514 285A 4.368625 286A 4.392776 287A 4.431616 288A 4.437692 289A 4.461584 290A 4.475934 291A 4.510070 292A 4.544961 293A 4.569100 294A 4.589460 295A 4.615366 296A 4.632312 297A 4.675638 298A 4.715301 299A 4.827203 300A 4.872086 301A 4.918297 302A 4.948074 303A 4.963739 304A 4.973764 305A 4.987756 306A 4.998046 307A 5.020706 308A 5.034418 309A 5.046675 310A 5.083045 311A 5.123873 312A 5.164386 313A 5.206501 314A 5.244768 315A 5.273674 316A 5.274284 317A 5.337957 318A 5.385988 319A 5.401322 320A 5.414187 321A 5.459828 322A 5.498159 323A 5.519986 324A 5.561762 325A 5.577902 326A 5.580630 327A 5.614212 328A 5.639854 329A 5.683493 330A 5.747127 331A 5.780112 332A 5.814539 333A 5.830268 334A 5.853959 335A 5.886117 336A 5.888287 337A 5.943750 338A 5.991820 339A 6.013787 340A 6.034979 341A 6.085897 342A 6.110999 343A 6.156118 344A 6.174515 345A 6.318118 346A 6.444094 347A 6.601672 348A 6.737637 349A 6.817018 350A 6.976528 351A 7.052856 352A 7.133914 353A 7.165378 354A 7.319140 355A 10.054894 356A 10.066688 357A 10.071989 358A 10.072437 359A 10.091717 360A 10.105091 361A 10.124223 362A 10.135051 363A 10.185401 364A 10.464668 365A 12.569958 366A 12.575304 367A 12.637220 368A 12.648271 369A 12.666035 370A 17.062028 371A 24.417165 372A 24.746091 373A 34.034757 374A 34.103986 375A 34.519820 376A 84.052463 377A 84.073981 378A 84.367482 379A 88.281071 380A 289.024267 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66392265010501 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4989323280128701 Two-Electron Energy = 266.3919777935805087 Total Energy = -243.6639226501050075 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0098 Y: 0.5625 Z: 0.0011 Dipole Moment: [e a0] X: 0.0098 Y: 0.5625 Z: 0.0011 Total: 0.5626 Dipole Moment: [D] X: 0.0248 Y: 1.4298 Z: 0.0027 Total: 1.4300 *** tstop() called on g1 at Wed Mar 13 12:58:11 2019 Module time: user time = 94.13 seconds = 1.57 minutes system time = 0.75 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 3764.74 seconds = 62.75 minutes system time = 38.36 seconds = 0.64 minutes total time = 1276 seconds = 21.27 minutes *** tstart() called on g1 *** at Wed Mar 13 12:58:11 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639226501050075 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393850636124599 [Eh] Opposite-Spin Energy = -0.8070974967775676 [Eh] Correlation Energy = -1.0464825603900274 [Eh] Total Energy = -244.7104052104950256 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797950212041533 [Eh] SCS Opposite-Spin Energy = -0.9685169961330811 [Eh] SCS Correlation Energy = -1.0483120173372344 [Eh] SCS Total Energy = -244.7122346674422317 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:58:15 2019 Module time: user time = 11.24 seconds = 0.19 minutes system time = 0.38 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3775.98 seconds = 62.93 minutes system time = 38.74 seconds = 0.65 minutes total time = 1280 seconds = 21.33 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71040521049503) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:58:15 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11564 B = 0.01026 C = 0.00996 [cm^-1] Rotational constants: A = 3466.87735 B = 307.48359 C = 298.68648 [MHz] Nuclear repulsion = 338.796824558345691 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.6893632074E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.42722738400170 -2.88427e+02 2.04149e-01 @DF-RHF iter 1: -431.85183631118679 -1.43425e+02 1.93936e-01 @DF-RHF iter 2: -439.04340550982204 -7.19157e+00 1.64538e-01 DIIS @DF-RHF iter 3: -500.25438635418038 -6.12110e+01 1.06187e-01 DIIS @DF-RHF iter 4: -470.58492113818659 2.96695e+01 8.79164e-02 DIIS @DF-RHF iter 5: -518.95072255558807 -4.83658e+01 5.77300e-02 DIIS @DF-RHF iter 6: -537.21105771265331 -1.82603e+01 2.82993e-02 DIIS @DF-RHF iter 7: -539.83302750257735 -2.62197e+00 1.23506e-02 DIIS @DF-RHF iter 8: -540.18449617023839 -3.51469e-01 3.28510e-03 DIIS @DF-RHF iter 9: -540.21566849301871 -3.11723e-02 1.14777e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22059289885283 -4.92441e-03 2.35530e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22059573645652 -2.83760e-06 1.82654e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22059573645856 -2.04636e-12 8.78465e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.651959 2A -15.651291 3A -15.630627 4A -11.452834 5A -11.329514 6A -7.566441 7A -5.414992 8A -5.414858 9A -5.414765 10A -2.108758 11A -2.108739 12A -2.108579 13A -2.108443 14A -2.108437 15A -1.378175 16A -1.247648 17A -1.225316 18A -1.006681 19A -0.897297 20A -0.835007 21A -0.793529 22A -0.725989 23A -0.724485 24A -0.711137 25A -0.686697 26A -0.668051 27A -0.612055 28A -0.608920 29A -0.477536 30A -0.453986 31A -0.238174 32A -0.237947 33A -0.230167 Virtual: 34A 0.119241 35A 0.146432 36A 0.154107 37A 0.159190 38A 0.189382 39A 0.205387 40A 0.227927 41A 0.234399 42A 0.246560 43A 0.306786 44A 0.384191 45A 0.454631 46A 0.463120 47A 0.506448 48A 0.551687 49A 0.597031 50A 0.628069 51A 0.647191 52A 0.657054 53A 0.662995 54A 0.675443 55A 0.702653 56A 0.704092 57A 0.714437 58A 0.730089 59A 0.756062 60A 0.757473 61A 0.775505 62A 0.784904 63A 0.818020 64A 0.825130 65A 0.843222 66A 0.859091 67A 0.862749 68A 0.909398 69A 0.935840 70A 0.958416 71A 0.985608 72A 1.003407 73A 1.024860 74A 1.067486 75A 1.075877 76A 1.124342 77A 1.204918 78A 1.260002 79A 1.330076 80A 1.347122 81A 1.376129 82A 1.431948 83A 1.438452 84A 1.457420 85A 1.528335 86A 1.543690 87A 1.582778 88A 1.609725 89A 1.643051 90A 1.732581 91A 1.799173 92A 1.884476 93A 1.936049 94A 1.982951 95A 2.012521 96A 2.037151 97A 2.062279 98A 2.090365 99A 2.109204 100A 2.120209 101A 2.150361 102A 2.164123 103A 2.199811 104A 2.238528 105A 2.251574 106A 2.303977 107A 2.408141 108A 2.462615 109A 2.546738 110A 2.570942 111A 2.575341 112A 2.636677 113A 2.698289 114A 2.752158 115A 2.771428 116A 2.801384 117A 2.833380 118A 2.914540 119A 2.924142 120A 3.067240 121A 3.121243 122A 3.194663 123A 3.240969 124A 3.269422 125A 3.314356 126A 3.343727 127A 3.401323 128A 3.492833 129A 3.533286 130A 3.557528 131A 3.957612 132A 4.022566 133A 19.325369 134A 19.337588 135A 19.464496 136A 56.592774 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22059573645856 => Energetics <= Nuclear Repulsion Energy = 338.7968245583456905 One-Electron Energy = -1522.3767722106626934 Two-Electron Energy = 643.3593519158584968 Total Energy = -540.2205957364585629 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11564 B = 0.01026 C = 0.00996 [cm^-1] Rotational constants: A = 3466.87735 B = 307.48359 C = 298.68648 [MHz] Nuclear repulsion = 338.796824558345691 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2674537978E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.35943952523075 -5.40359e+02 1.00580e-02 @DF-RHF iter 1: -540.51020645701146 -1.50767e-01 3.33829e-04 @DF-RHF iter 2: -540.51182606867314 -1.61961e-03 6.66345e-05 DIIS @DF-RHF iter 3: -540.51196602056723 -1.39952e-04 2.81108e-05 DIIS @DF-RHF iter 4: -540.51198664891967 -2.06284e-05 8.49934e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51199016886437 -3.51994e-06 6.15928e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51199016886528 -9.09495e-13 6.43875e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.649626 2A -15.648603 3A -15.628590 4A -11.448962 5A -11.321578 6A -7.588019 7A -5.436433 8A -5.436402 9A -5.435944 10A -2.130667 11A -2.130667 12A -2.130104 13A -2.130074 14A -2.129979 15A -1.389492 16A -1.259481 17A -1.238295 18A -1.013949 19A -0.902189 20A -0.833408 21A -0.792216 22A -0.743211 23A -0.722497 24A -0.710007 25A -0.687435 26A -0.664491 27A -0.611316 28A -0.607533 29A -0.477614 30A -0.453818 31A -0.255460 32A -0.255083 33A -0.247746 Virtual: 34A 0.034583 35A 0.055764 36A 0.059526 37A 0.083625 38A 0.089909 39A 0.093670 40A 0.096857 41A 0.105898 42A 0.111871 43A 0.125749 44A 0.143872 45A 0.148839 46A 0.154421 47A 0.162878 48A 0.169348 49A 0.191270 50A 0.200052 51A 0.206716 52A 0.216409 53A 0.225757 54A 0.236789 55A 0.237164 56A 0.246513 57A 0.259111 58A 0.270951 59A 0.274549 60A 0.280070 61A 0.286674 62A 0.292759 63A 0.295113 64A 0.305536 65A 0.308250 66A 0.316140 67A 0.318759 68A 0.322210 69A 0.328742 70A 0.339582 71A 0.344549 72A 0.347598 73A 0.358046 74A 0.369856 75A 0.370895 76A 0.377190 77A 0.401036 78A 0.406043 79A 0.408842 80A 0.414857 81A 0.420935 82A 0.429624 83A 0.434927 84A 0.445334 85A 0.448644 86A 0.451755 87A 0.464823 88A 0.468092 89A 0.475419 90A 0.484730 91A 0.488486 92A 0.502627 93A 0.509027 94A 0.517075 95A 0.519829 96A 0.536694 97A 0.540579 98A 0.544340 99A 0.556447 100A 0.561279 101A 0.563537 102A 0.582137 103A 0.582223 104A 0.594455 105A 0.602237 106A 0.607897 107A 0.624926 108A 0.638153 109A 0.646972 110A 0.662702 111A 0.667551 112A 0.675608 113A 0.696501 114A 0.703949 115A 0.717551 116A 0.727909 117A 0.739837 118A 0.753798 119A 0.764881 120A 0.777994 121A 0.787050 122A 0.815530 123A 0.838936 124A 0.847644 125A 0.856342 126A 0.892316 127A 0.894655 128A 0.900062 129A 0.906843 130A 0.918239 131A 0.929801 132A 0.944344 133A 0.956305 134A 0.975388 135A 0.981437 136A 1.011183 137A 1.017212 138A 1.022374 139A 1.051310 140A 1.076710 141A 1.092983 142A 1.097593 143A 1.106876 144A 1.126023 145A 1.131364 146A 1.141391 147A 1.164062 148A 1.169728 149A 1.190664 150A 1.216234 151A 1.226056 152A 1.243666 153A 1.247818 154A 1.262203 155A 1.265468 156A 1.275410 157A 1.293559 158A 1.310245 159A 1.320604 160A 1.332854 161A 1.339783 162A 1.348024 163A 1.371467 164A 1.379257 165A 1.394487 166A 1.399858 167A 1.417879 168A 1.440939 169A 1.448582 170A 1.465645 171A 1.468372 172A 1.495175 173A 1.513100 174A 1.528415 175A 1.541507 176A 1.564715 177A 1.584193 178A 1.611652 179A 1.634414 180A 1.648785 181A 1.660869 182A 1.673825 183A 1.700913 184A 1.704912 185A 1.707674 186A 1.751028 187A 1.754686 188A 1.764183 189A 1.774213 190A 1.797678 191A 1.833627 192A 1.853544 193A 1.858700 194A 1.917639 195A 1.938553 196A 1.943229 197A 1.996243 198A 2.009914 199A 2.014686 200A 2.055785 201A 2.064828 202A 2.073799 203A 2.092931 204A 2.118687 205A 2.135392 206A 2.143488 207A 2.181790 208A 2.193545 209A 2.235617 210A 2.308236 211A 2.346692 212A 2.394067 213A 2.447113 214A 2.545525 215A 2.568787 216A 2.587950 217A 2.676732 218A 2.769118 219A 2.795042 220A 2.836921 221A 2.882230 222A 2.899630 223A 2.947961 224A 2.979706 225A 3.014375 226A 3.037333 227A 3.048609 228A 3.074476 229A 3.109809 230A 3.115303 231A 3.159877 232A 3.173458 233A 3.197154 234A 3.209593 235A 3.238328 236A 3.278888 237A 3.293055 238A 3.313712 239A 3.353500 240A 3.362702 241A 3.376219 242A 3.398304 243A 3.423992 244A 3.431226 245A 3.434004 246A 3.445212 247A 3.460672 248A 3.474383 249A 3.495805 250A 3.500759 251A 3.507778 252A 3.548486 253A 3.565363 254A 3.599128 255A 3.605675 256A 3.630248 257A 3.632072 258A 3.654704 259A 3.675859 260A 3.686114 261A 3.700175 262A 3.703949 263A 3.728273 264A 3.732732 265A 3.736080 266A 3.755618 267A 3.775153 268A 3.782005 269A 3.791520 270A 3.800895 271A 3.822117 272A 3.836111 273A 3.885537 274A 3.900545 275A 3.937264 276A 3.984155 277A 4.006363 278A 4.066228 279A 4.070580 280A 4.080748 281A 4.159016 282A 4.164852 283A 4.183765 284A 4.195768 285A 4.256216 286A 4.272052 287A 4.282566 288A 4.293267 289A 4.322758 290A 4.345396 291A 4.353428 292A 4.357596 293A 4.373634 294A 4.378812 295A 4.422680 296A 4.436661 297A 4.456386 298A 4.459033 299A 4.491893 300A 4.504305 301A 4.524389 302A 4.564761 303A 4.568108 304A 4.583499 305A 4.603891 306A 4.646602 307A 4.684787 308A 4.703637 309A 4.722963 310A 4.750399 311A 4.763742 312A 4.797751 313A 4.858484 314A 4.956359 315A 5.007401 316A 5.036787 317A 5.050720 318A 5.084209 319A 5.115671 320A 5.125207 321A 5.132756 322A 5.137512 323A 5.159651 324A 5.173552 325A 5.186366 326A 5.237116 327A 5.266639 328A 5.302793 329A 5.336581 330A 5.378715 331A 5.402226 332A 5.407929 333A 5.481128 334A 5.513984 335A 5.543590 336A 5.554454 337A 5.591666 338A 5.632738 339A 5.659526 340A 5.696734 341A 5.702533 342A 5.717445 343A 5.751124 344A 5.766985 345A 5.821107 346A 5.892177 347A 5.916145 348A 5.956185 349A 5.969249 350A 5.979571 351A 6.017172 352A 6.031870 353A 6.091806 354A 6.134431 355A 6.161677 356A 6.178146 357A 6.228125 358A 6.246668 359A 6.295716 360A 6.319023 361A 6.461563 362A 6.584140 363A 6.744912 364A 6.878881 365A 6.962792 366A 7.123870 367A 7.199119 368A 7.275519 369A 7.312227 370A 7.464340 371A 24.563095 372A 24.865509 373A 34.177783 374A 34.253179 375A 34.665571 376A 35.418785 377A 35.437021 378A 35.691184 379A 43.787285 380A 118.870588 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51199016886528 => Energetics <= Nuclear Repulsion Energy = 338.7968245583456905 One-Electron Energy = -1522.3958489992016894 Two-Electron Energy = 643.0870342719907740 Total Energy = -540.5119901688652817 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 141.7295 Electronic Dipole Moment: [e a0] X: -30.6942 Y: -82.6513 Z: -146.5219 Dipole Moment: [e a0] X: -0.9899 Y: -2.1688 Z: -4.7925 Total: 5.3527 Dipole Moment: [D] X: -2.5161 Y: -5.5125 Z: -12.1813 Total: 13.6052 *** tstop() called on g1 at Wed Mar 13 12:58:50 2019 Module time: user time = 106.54 seconds = 1.78 minutes system time = 1.11 seconds = 0.02 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 3882.53 seconds = 64.71 minutes system time = 39.85 seconds = 0.66 minutes total time = 1315 seconds = 21.92 minutes *** tstart() called on g1 *** at Wed Mar 13 12:58:50 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5119901688652817 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4593933246234969 [Eh] Opposite-Spin Energy = -1.1988777734383222 [Eh] Correlation Energy = -1.6582710980618192 [Eh] Total Energy = -542.1702612669271275 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1531311082078323 [Eh] SCS Opposite-Spin Energy = -1.4386533281259866 [Eh] SCS Correlation Energy = -1.5917844363338189 [Eh] SCS Total Energy = -542.1037746051990780 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:58:55 2019 Module time: user time = 14.23 seconds = 0.24 minutes system time = 0.47 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3896.76 seconds = 64.95 minutes system time = 40.32 seconds = 0.67 minutes total time = 1320 seconds = 22.00 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.17026126692713) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.050812319606 0.000000000000 0.000000000000 2 -542.170261266927 -74.955349208903 -74.955349208903 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.0 -74.955349 Molecule: Setting geometry variable R to 3.100000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:58:56 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11439 B = 0.00980 C = 0.00953 [cm^-1] Rotational constants: A = 3429.26102 B = 293.88705 C = 285.65571 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7017569952E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061613901291 -3.09706e+01 1.99261e-01 @DF-RHF iter 1: -170.88491143848981 -1.39914e+02 2.11470e-01 @DF-RHF iter 2: -290.06644064592911 -1.19182e+02 1.21579e-01 DIIS @DF-RHF iter 3: -295.14852020666945 -5.08208e+00 2.59431e-02 DIIS @DF-RHF iter 4: -296.66567488196796 -1.51715e+00 6.57055e-03 DIIS @DF-RHF iter 5: -296.72403145866258 -5.83566e-02 1.20784e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72780003932530 -3.76858e-03 2.73712e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72780780189612 -7.76257e-06 9.67980e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72780780199747 -1.01352e-10 5.86563e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.440441 2A -5.289013 3A -5.288704 4A -5.288686 5A -1.982540 6A -1.982441 7A -1.982425 8A -1.982104 9A -1.982103 10A -0.586380 11A -0.107575 12A -0.107531 13A -0.106595 Virtual: 14A 0.202686 15A 0.263475 16A 0.284946 17A 0.334779 18A 0.344673 19A 0.354898 20A 0.406000 21A 0.437039 22A 0.457895 23A 0.507207 24A 0.540529 25A 0.586534 26A 0.616365 27A 0.633059 28A 0.655945 29A 0.689405 30A 0.716293 31A 0.737176 32A 0.784233 33A 0.790717 34A 0.817084 35A 0.831600 36A 0.842945 37A 0.845456 38A 0.875065 39A 0.889506 40A 0.892383 41A 0.901728 42A 0.915225 43A 0.930808 44A 1.038524 45A 1.055283 46A 1.068634 47A 1.106468 48A 1.172515 49A 1.239313 50A 1.249735 51A 1.360757 52A 1.404721 53A 1.631478 54A 1.702411 55A 1.777808 56A 1.838085 57A 1.875973 58A 1.893659 59A 1.925376 60A 1.982435 61A 2.051012 62A 2.072218 63A 2.165754 64A 2.186503 65A 2.202775 66A 2.204919 67A 2.257845 68A 2.287559 69A 2.294901 70A 2.338146 71A 2.346130 72A 2.398008 73A 2.421003 74A 2.447901 75A 2.482533 76A 2.499221 77A 2.516972 78A 2.544535 79A 2.596397 80A 2.705541 81A 2.756793 82A 2.788227 83A 2.838216 84A 2.905343 85A 2.978395 86A 2.982308 87A 3.032661 88A 3.081485 89A 3.103357 90A 3.178324 91A 3.238166 92A 3.254959 93A 3.322448 94A 3.340962 95A 3.383447 96A 3.473865 97A 3.548411 98A 3.555665 99A 3.627656 100A 3.700931 101A 4.001938 102A 4.052361 103A 4.079284 104A 4.132951 105A 4.171755 106A 4.211070 107A 4.292726 108A 4.361513 109A 4.380743 110A 4.425279 111A 4.491071 112A 4.491819 113A 4.511185 114A 4.572292 115A 4.732650 116A 4.899058 117A 5.008910 118A 5.114665 119A 5.161520 120A 5.278589 121A 5.307939 122A 5.535124 123A 5.946841 124A 6.307710 125A 6.338022 126A 6.437898 127A 6.463424 128A 19.447643 129A 19.456599 130A 19.552823 131A 19.614058 132A 19.780894 133A 26.801422 134A 26.948844 135A 27.058732 136A 56.710383 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72780780199747 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2025390542593186 Two-Electron Energy = 228.4747312522618472 Total Energy = -296.7278078019974714 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11439 B = 0.00980 C = 0.00953 [cm^-1] Rotational constants: A = 3429.26102 B = 293.88705 C = 285.65571 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2674422944E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73227670862792 -2.96732e+02 8.51220e-04 @DF-RHF iter 1: -296.74250684200013 -1.02301e-02 1.12103e-04 @DF-RHF iter 2: -296.74343769770564 -9.30856e-04 3.53978e-05 DIIS @DF-RHF iter 3: -296.74356722918543 -1.29531e-04 9.65242e-06 DIIS @DF-RHF iter 4: -296.74357179432235 -4.56514e-06 3.40759e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74357257854962 -7.84227e-07 2.91856e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357257855058 -9.66338e-13 2.69352e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464600 2A -5.312784 3A -5.312784 4A -5.312784 5A -2.006683 6A -2.006683 7A -2.006682 8A -2.006677 9A -2.006677 10A -0.607668 11A -0.126058 12A -0.126053 13A -0.126026 Virtual: 14A 0.137293 15A 0.167598 16A 0.174008 17A 0.177198 18A 0.190571 19A 0.200908 20A 0.214864 21A 0.228368 22A 0.235755 23A 0.260250 24A 0.268990 25A 0.283322 26A 0.297655 27A 0.300627 28A 0.308467 29A 0.326688 30A 0.334016 31A 0.341142 32A 0.347122 33A 0.359128 34A 0.366596 35A 0.375198 36A 0.376740 37A 0.387669 38A 0.399152 39A 0.403166 40A 0.408578 41A 0.411510 42A 0.418888 43A 0.436560 44A 0.440872 45A 0.445915 46A 0.452524 47A 0.462883 48A 0.471331 49A 0.478174 50A 0.487664 51A 0.491473 52A 0.500268 53A 0.517986 54A 0.520851 55A 0.526454 56A 0.535318 57A 0.543195 58A 0.557388 59A 0.560599 60A 0.572243 61A 0.578985 62A 0.586711 63A 0.591221 64A 0.594053 65A 0.605439 66A 0.608347 67A 0.621259 68A 0.621419 69A 0.634472 70A 0.643472 71A 0.663741 72A 0.678663 73A 0.688833 74A 0.693981 75A 0.697919 76A 0.704722 77A 0.711742 78A 0.715565 79A 0.726817 80A 0.735318 81A 0.737981 82A 0.757230 83A 0.783362 84A 0.790610 85A 0.799819 86A 0.806094 87A 0.816803 88A 0.834431 89A 0.841316 90A 0.849291 91A 0.855896 92A 0.871374 93A 0.880426 94A 0.891584 95A 0.912029 96A 0.914734 97A 0.920688 98A 0.930436 99A 0.942098 100A 0.960245 101A 0.970923 102A 0.988025 103A 0.994348 104A 1.002154 105A 1.028164 106A 1.049928 107A 1.056383 108A 1.075969 109A 1.102663 110A 1.120258 111A 1.130239 112A 1.156593 113A 1.170235 114A 1.202309 115A 1.223636 116A 1.263588 117A 1.337124 118A 1.360560 119A 1.376106 120A 1.384000 121A 1.389906 122A 1.396980 123A 1.401538 124A 1.408936 125A 1.422107 126A 1.426420 127A 1.448462 128A 1.472955 129A 1.486238 130A 1.490976 131A 1.504776 132A 1.507618 133A 1.524872 134A 1.529796 135A 1.550861 136A 1.555867 137A 1.568006 138A 1.583014 139A 1.605944 140A 1.627700 141A 1.639197 142A 1.647300 143A 1.656062 144A 1.663758 145A 1.668496 146A 1.687168 147A 1.698796 148A 1.705834 149A 1.715607 150A 1.720686 151A 1.737504 152A 1.748462 153A 1.761365 154A 1.765138 155A 1.779206 156A 1.796063 157A 1.811694 158A 1.823020 159A 1.824428 160A 1.847972 161A 1.863005 162A 1.879046 163A 1.912828 164A 1.914867 165A 1.941214 166A 1.946051 167A 1.984046 168A 1.986574 169A 1.995284 170A 2.042891 171A 2.056563 172A 2.064356 173A 2.070509 174A 2.089675 175A 2.094236 176A 2.141962 177A 2.158876 178A 2.168748 179A 2.187484 180A 2.201330 181A 2.213129 182A 2.258318 183A 2.282525 184A 2.287198 185A 2.299555 186A 2.330908 187A 2.430068 188A 2.470081 189A 2.517128 190A 2.530406 191A 2.550171 192A 2.580664 193A 2.605554 194A 2.638186 195A 2.705305 196A 2.740965 197A 2.747116 198A 2.819266 199A 2.867331 200A 2.926072 201A 2.990473 202A 3.042597 203A 3.182087 204A 3.238115 205A 3.246322 206A 3.365923 207A 3.394618 208A 3.606973 209A 3.643287 210A 3.739986 211A 3.752548 212A 3.753706 213A 3.767324 214A 3.782557 215A 3.786510 216A 3.814273 217A 3.826941 218A 3.838727 219A 3.878044 220A 3.882914 221A 3.947516 222A 3.970684 223A 3.994009 224A 3.998064 225A 4.014001 226A 4.041981 227A 4.058981 228A 4.067821 229A 4.136068 230A 4.148126 231A 4.168270 232A 4.172723 233A 4.196214 234A 4.253388 235A 4.294834 236A 4.312752 237A 4.323790 238A 4.341011 239A 4.363665 240A 4.382591 241A 4.453233 242A 4.457176 243A 4.490159 244A 4.506480 245A 4.519424 246A 4.521181 247A 4.569335 248A 4.616037 249A 4.632152 250A 4.680169 251A 4.718315 252A 4.721850 253A 4.733851 254A 4.743468 255A 4.760155 256A 4.779776 257A 4.801382 258A 4.809796 259A 4.821836 260A 4.828977 261A 4.852635 262A 4.867817 263A 4.889238 264A 4.911047 265A 4.917391 266A 4.938424 267A 4.943671 268A 4.958751 269A 4.971554 270A 4.977449 271A 4.985087 272A 4.988795 273A 5.003986 274A 5.014133 275A 5.027093 276A 5.042620 277A 5.059049 278A 5.069982 279A 5.090062 280A 5.103971 281A 5.123379 282A 5.150485 283A 5.168148 284A 5.179746 285A 5.183284 286A 5.198975 287A 5.240085 288A 5.299688 289A 5.316064 290A 5.347875 291A 5.357314 292A 5.390918 293A 5.399510 294A 5.445858 295A 5.502710 296A 5.535100 297A 5.554629 298A 5.567746 299A 5.623151 300A 5.646524 301A 5.692100 302A 5.756071 303A 5.858521 304A 5.916504 305A 5.939430 306A 5.988775 307A 6.014897 308A 6.036382 309A 6.149771 310A 6.155892 311A 6.267711 312A 6.288444 313A 6.317458 314A 6.405631 315A 6.429846 316A 6.468710 317A 6.538058 318A 6.560559 319A 6.565438 320A 6.605966 321A 6.644158 322A 6.697209 323A 6.699634 324A 6.852632 325A 6.857545 326A 6.866309 327A 6.891039 328A 7.007162 329A 7.060304 330A 7.140341 331A 7.182515 332A 7.212321 333A 7.345253 334A 7.392751 335A 7.419688 336A 7.454458 337A 7.477994 338A 7.521827 339A 7.537524 340A 7.577763 341A 7.658250 342A 7.686607 343A 7.718204 344A 7.762248 345A 7.867166 346A 7.938001 347A 7.961567 348A 8.005346 349A 8.031247 350A 8.135788 351A 8.186899 352A 8.260775 353A 8.413804 354A 8.455954 355A 8.775334 356A 8.813894 357A 8.911697 358A 8.938182 359A 9.020845 360A 9.523883 361A 9.546040 362A 9.602980 363A 9.664523 364A 9.914049 365A 9.924505 366A 11.547382 367A 11.766764 368A 15.034841 369A 15.094982 370A 15.431882 371A 35.535378 372A 35.551189 373A 35.787074 374A 43.895804 375A 67.467150 376A 67.634650 377A 94.797759 378A 94.883984 379A 95.312664 380A 118.989730 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357257855058 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6428257809257047 Two-Electron Energy = 227.8992532023751494 Total Energy = -296.7435725785505838 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 146.4538 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -152.3121 Dipole Moment: [e a0] X: -1.1884 Y: -3.2202 Z: -5.8583 Total: 6.7899 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -14.8904 Total: 17.2581 *** tstop() called on g1 at Wed Mar 13 12:59:25 2019 Module time: user time = 85.65 seconds = 1.43 minutes system time = 0.51 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 3982.85 seconds = 66.38 minutes system time = 40.83 seconds = 0.68 minutes total time = 1350 seconds = 22.50 minutes *** tstart() called on g1 *** at Wed Mar 13 12:59:25 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435725785505838 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2127760243865625 [Eh] Opposite-Spin Energy = -0.3835440690042478 [Eh] Correlation Energy = -0.5963200933908102 [Eh] Total Energy = -297.3398926719414135 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0709253414621875 [Eh] SCS Opposite-Spin Energy = -0.4602528828050973 [Eh] SCS Correlation Energy = -0.5311782242672848 [Eh] SCS Total Energy = -297.2747508028178913 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:59:29 2019 Module time: user time = 9.68 seconds = 0.16 minutes system time = 0.27 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3992.53 seconds = 66.54 minutes system time = 41.10 seconds = 0.69 minutes total time = 1354 seconds = 22.57 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33989267194141) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:59:29 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11439 B = 0.00980 C = 0.00953 [cm^-1] Rotational constants: A = 3429.26102 B = 293.88705 C = 285.65571 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7017569952E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09119267336655 -2.41091e+02 6.44961e-02 @DF-RHF iter 1: -243.23009794949104 -2.13891e+00 8.12818e-03 @DF-RHF iter 2: -243.36156162425567 -1.31464e-01 3.34159e-03 DIIS @DF-RHF iter 3: -243.38555479878971 -2.39932e-02 7.94488e-04 DIIS @DF-RHF iter 4: -243.38782566610911 -2.27087e-03 1.98347e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38800087480521 -1.75209e-04 6.36528e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38800087659803 -1.79281e-09 3.55529e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794399 2A -15.792912 3A -15.792689 4A -11.601603 5A -11.447794 6A -1.526001 7A -1.390346 8A -1.376282 9A -1.136471 10A -1.038338 11A -0.980491 12A -0.941217 13A -0.865657 14A -0.862129 15A -0.828322 16A -0.801720 17A -0.747086 18A -0.728181 19A -0.624202 20A -0.594767 Virtual: 21A -0.020026 22A 0.004725 23A 0.020816 24A 0.025626 25A 0.046207 26A 0.059923 27A 0.080563 28A 0.107636 29A 0.115985 30A 0.119702 31A 0.142866 32A 0.152428 33A 0.162676 34A 0.185675 35A 0.269101 36A 0.318650 37A 0.325245 38A 0.375907 39A 0.479462 40A 0.497393 41A 0.519231 42A 0.545163 43A 0.561778 44A 0.564625 45A 0.617575 46A 0.696431 47A 0.701538 48A 0.722699 49A 0.723514 50A 0.742135 51A 0.770916 52A 0.785616 53A 0.797648 54A 0.824402 55A 0.850061 56A 0.874633 57A 0.884515 58A 0.902109 59A 0.932284 60A 0.939668 61A 0.954829 62A 0.956130 63A 0.958026 64A 1.028354 65A 1.039184 66A 1.067308 67A 1.090413 68A 1.121328 69A 1.129708 70A 1.221126 71A 1.233081 72A 1.269623 73A 1.292015 74A 1.297779 75A 1.302214 76A 1.381298 77A 1.397541 78A 1.443936 79A 1.465204 80A 1.516338 81A 1.618134 82A 1.668757 83A 1.746969 84A 1.787577 85A 1.856871 86A 1.886393 87A 1.898948 88A 1.927816 89A 1.952500 90A 1.961575 91A 1.981611 92A 2.006740 93A 2.024631 94A 2.070465 95A 2.098732 96A 2.109101 97A 2.169042 98A 2.269488 99A 2.334674 100A 2.418754 101A 2.423518 102A 2.435394 103A 2.503994 104A 2.561387 105A 2.603231 106A 2.630915 107A 2.652303 108A 2.685880 109A 2.777916 110A 2.801373 111A 2.927055 112A 2.972632 113A 3.068043 114A 3.115332 115A 3.141958 116A 3.168745 117A 3.190768 118A 3.257993 119A 3.340136 120A 3.385923 121A 3.419134 122A 3.810026 123A 3.875477 124A 7.714991 125A 7.720337 126A 7.769181 127A 9.176732 128A 10.137863 129A 10.138988 130A 10.152492 131A 10.172642 132A 10.222226 133A 53.962256 134A 53.985132 135A 54.203656 136A 128.424302 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38800087659803 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9208500232462029 Two-Electron Energy = 266.0898172623208211 Total Energy = -243.3880008765980278 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11439 B = 0.00980 C = 0.00953 [cm^-1] Rotational constants: A = 3429.26102 B = 293.88705 C = 285.65571 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2674422944E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52234005750353 -2.43522e+02 1.00210e-02 @DF-RHF iter 1: -243.66297203765839 -1.40632e-01 3.16123e-04 @DF-RHF iter 2: -243.66386889794290 -8.96860e-04 5.56995e-05 DIIS @DF-RHF iter 3: -243.66392887077745 -5.99728e-05 2.05733e-05 DIIS @DF-RHF iter 4: -243.66393795395581 -9.08318e-06 5.01078e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.66393883637264 -8.82417e-07 1.07599e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66393883637298 -3.41061e-13 5.86333e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789523 2A -15.789435 3A -15.787182 4A -11.595767 5A -11.440127 6A -1.535219 7A -1.400479 8A -1.387154 9A -1.142986 10A -1.042011 11A -0.976975 12A -0.938350 13A -0.861716 14A -0.858983 15A -0.826253 16A -0.797605 17A -0.745559 18A -0.727197 19A -0.622291 20A -0.592875 Virtual: 21A -0.082306 22A -0.063255 23A -0.059569 24A -0.047839 25A -0.029266 26A -0.025991 27A -0.019873 28A -0.012086 29A -0.006949 30A -0.005300 31A 0.013277 32A 0.034766 33A 0.039073 34A 0.047203 35A 0.054123 36A 0.058485 37A 0.070391 38A 0.071827 39A 0.086358 40A 0.088697 41A 0.095437 42A 0.099829 43A 0.107644 44A 0.115951 45A 0.119533 46A 0.128492 47A 0.137505 48A 0.152997 49A 0.154517 50A 0.163028 51A 0.168482 52A 0.175878 53A 0.178426 54A 0.187870 55A 0.193378 56A 0.199050 57A 0.202866 58A 0.209043 59A 0.213364 60A 0.222113 61A 0.229142 62A 0.239579 63A 0.242078 64A 0.259410 65A 0.261512 66A 0.280188 67A 0.280630 68A 0.288609 69A 0.293286 70A 0.297755 71A 0.299062 72A 0.314176 73A 0.319566 74A 0.327941 75A 0.331420 76A 0.338869 77A 0.341207 78A 0.346671 79A 0.362890 80A 0.374000 81A 0.377873 82A 0.391516 83A 0.399354 84A 0.403886 85A 0.410986 86A 0.424030 87A 0.433633 88A 0.437637 89A 0.438942 90A 0.455015 91A 0.458094 92A 0.469593 93A 0.481124 94A 0.492408 95A 0.515608 96A 0.519711 97A 0.533793 98A 0.550606 99A 0.553400 100A 0.567133 101A 0.573034 102A 0.591295 103A 0.604437 104A 0.615480 105A 0.623941 106A 0.628366 107A 0.643218 108A 0.652057 109A 0.673569 110A 0.686239 111A 0.691161 112A 0.697768 113A 0.702402 114A 0.721934 115A 0.730402 116A 0.736225 117A 0.764352 118A 0.774718 119A 0.780793 120A 0.792268 121A 0.801322 122A 0.817604 123A 0.824644 124A 0.828986 125A 0.860147 126A 0.880523 127A 0.885950 128A 0.899922 129A 0.921485 130A 0.947238 131A 0.952374 132A 0.965062 133A 0.977540 134A 0.986815 135A 1.012448 136A 1.021346 137A 1.035198 138A 1.056949 139A 1.069769 140A 1.089710 141A 1.098961 142A 1.132233 143A 1.140140 144A 1.145719 145A 1.169855 146A 1.191198 147A 1.197320 148A 1.204732 149A 1.220852 150A 1.241555 151A 1.259878 152A 1.278430 153A 1.292873 154A 1.307307 155A 1.327940 156A 1.349381 157A 1.377218 158A 1.379965 159A 1.392171 160A 1.431935 161A 1.458080 162A 1.462866 163A 1.495090 164A 1.513590 165A 1.526508 166A 1.555891 167A 1.575275 168A 1.601239 169A 1.622605 170A 1.640512 171A 1.644387 172A 1.667172 173A 1.689410 174A 1.727922 175A 1.732985 176A 1.820141 177A 1.857559 178A 1.859668 179A 1.867349 180A 1.868966 181A 1.874042 182A 1.879185 183A 1.917088 184A 1.921846 185A 1.935919 186A 1.947450 187A 1.961643 188A 1.976230 189A 1.979002 190A 2.004017 191A 2.013262 192A 2.029164 193A 2.069856 194A 2.090198 195A 2.138976 196A 2.197875 197A 2.207049 198A 2.216661 199A 2.235255 200A 2.271830 201A 2.280374 202A 2.309029 203A 2.323725 204A 2.354485 205A 2.433420 206A 2.444888 207A 2.466437 208A 2.541164 209A 2.639534 210A 2.661884 211A 2.706223 212A 2.741064 213A 2.771066 214A 2.820081 215A 2.837789 216A 2.885532 217A 2.904805 218A 2.928300 219A 2.948076 220A 2.978753 221A 2.996468 222A 3.024839 223A 3.038944 224A 3.061770 225A 3.071805 226A 3.102736 227A 3.151389 228A 3.166644 229A 3.179725 230A 3.214220 231A 3.226326 232A 3.235822 233A 3.265700 234A 3.290973 235A 3.296415 236A 3.302667 237A 3.308330 238A 3.321608 239A 3.343659 240A 3.359359 241A 3.366618 242A 3.375717 243A 3.419091 244A 3.433550 245A 3.468007 246A 3.489680 247A 3.537149 248A 3.552840 249A 3.569726 250A 3.590861 251A 3.616915 252A 3.638209 253A 3.649079 254A 3.660399 255A 3.670998 256A 3.696123 257A 3.745220 258A 3.754444 259A 3.802606 260A 3.845619 261A 3.879590 262A 3.926211 263A 3.934259 264A 3.945595 265A 4.011322 266A 4.028836 267A 4.045925 268A 4.054633 269A 4.097703 270A 4.114695 271A 4.142875 272A 4.144750 273A 4.179247 274A 4.206451 275A 4.212926 276A 4.224125 277A 4.229743 278A 4.238535 279A 4.243922 280A 4.272749 281A 4.297401 282A 4.306826 283A 4.325732 284A 4.354545 285A 4.366902 286A 4.391992 287A 4.431208 288A 4.435967 289A 4.461216 290A 4.473519 291A 4.509622 292A 4.543178 293A 4.568513 294A 4.587269 295A 4.615025 296A 4.631326 297A 4.674949 298A 4.714567 299A 4.825997 300A 4.871426 301A 4.918070 302A 4.947727 303A 4.960140 304A 4.973203 305A 4.987132 306A 4.997301 307A 5.020161 308A 5.033643 309A 5.045876 310A 5.082329 311A 5.122066 312A 5.163736 313A 5.206045 314A 5.244367 315A 5.273195 316A 5.273898 317A 5.336983 318A 5.385550 319A 5.400103 320A 5.413870 321A 5.459162 322A 5.497876 323A 5.519318 324A 5.561084 325A 5.576058 326A 5.579714 327A 5.613700 328A 5.639281 329A 5.682780 330A 5.746411 331A 5.779916 332A 5.814074 333A 5.828667 334A 5.853460 335A 5.884261 336A 5.887609 337A 5.942815 338A 5.990417 339A 6.013644 340A 6.034619 341A 6.085720 342A 6.110521 343A 6.155672 344A 6.174433 345A 6.317845 346A 6.443863 347A 6.601441 348A 6.737318 349A 6.816608 350A 6.975592 351A 7.052171 352A 7.133443 353A 7.164290 354A 7.319041 355A 10.052832 356A 10.064173 357A 10.073211 358A 10.073535 359A 10.090230 360A 10.100746 361A 10.120590 362A 10.127237 363A 10.163921 364A 10.428079 365A 12.569400 366A 12.574572 367A 12.634246 368A 12.644978 369A 12.662367 370A 17.049607 371A 24.417011 372A 24.745864 373A 34.032761 374A 34.101362 375A 34.519239 376A 84.046969 377A 84.065408 378A 84.337113 379A 88.264559 380A 289.013283 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66393883637298 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4985662288524964 Two-Electron Energy = 266.3915955081521361 Total Energy = -243.6639388363730063 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: 0.0006 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: 0.0006 Total: 0.5625 Dipole Moment: [D] X: 0.0247 Y: 1.4296 Z: 0.0016 Total: 1.4298 *** tstop() called on g1 at Wed Mar 13 13:00:01 2019 Module time: user time = 92.39 seconds = 1.54 minutes system time = 0.77 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 4084.93 seconds = 68.08 minutes system time = 41.87 seconds = 0.70 minutes total time = 1386 seconds = 23.10 minutes *** tstart() called on g1 *** at Wed Mar 13 13:00:01 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639388363729779 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393757190061640 [Eh] Opposite-Spin Energy = -0.8070621189446388 [Eh] Correlation Energy = -1.0464378379508028 [Eh] Total Energy = -244.7103766743237827 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797919063353880 [Eh] SCS Opposite-Spin Energy = -0.9684745427335665 [Eh] SCS Correlation Energy = -1.0482664490689544 [Eh] SCS Total Energy = -244.7122052854419394 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:00:07 2019 Module time: user time = 10.61 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 4095.54 seconds = 68.26 minutes system time = 42.21 seconds = 0.70 minutes total time = 1392 seconds = 23.20 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71037667432378) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:00:07 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11439 B = 0.00980 C = 0.00953 [cm^-1] Rotational constants: A = 3429.26102 B = 293.88705 C = 285.65571 [MHz] Nuclear repulsion = 335.421671537082034 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7017569952E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.42330114919173 -2.88423e+02 2.03149e-01 @DF-RHF iter 1: -431.19953228840774 -1.42776e+02 1.93863e-01 @DF-RHF iter 2: -437.98807804896103 -6.78855e+00 1.64702e-01 DIIS @DF-RHF iter 3: -500.83206378151050 -6.28440e+01 1.04491e-01 DIIS @DF-RHF iter 4: -463.31674738159620 3.75153e+01 9.87371e-02 DIIS @DF-RHF iter 5: -522.92194409483136 -5.96052e+01 4.60189e-02 DIIS @DF-RHF iter 6: -522.08947711951646 8.32467e-01 4.47762e-02 DIIS @DF-RHF iter 7: -540.03304681897089 -1.79436e+01 8.34561e-03 DIIS @DF-RHF iter 8: -540.20587386215857 -1.72827e-01 2.48225e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.22440956406206 -1.85357e-02 6.57314e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22444712712274 -3.75631e-05 4.51559e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22444712862966 -1.50692e-09 3.44694e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.654445 2A -15.653729 3A -15.634227 4A -11.455720 5A -11.331022 6A -7.564997 7A -5.413531 8A -5.413388 9A -5.413332 10A -2.107227 11A -2.107203 12A -2.107114 13A -2.106969 14A -2.106964 15A -1.380709 16A -1.250014 17A -1.227877 18A -1.008581 19A -0.899631 20A -0.837491 21A -0.796058 22A -0.727078 23A -0.722007 24A -0.713806 25A -0.689073 26A -0.670202 27A -0.614209 28A -0.610525 29A -0.479528 30A -0.455743 31A -0.235912 32A -0.235602 33A -0.230555 Virtual: 34A 0.117465 35A 0.144784 36A 0.151943 37A 0.157230 38A 0.187322 39A 0.203696 40A 0.226520 41A 0.233084 42A 0.244837 43A 0.305110 44A 0.380279 45A 0.452822 46A 0.461218 47A 0.503807 48A 0.549825 49A 0.595526 50A 0.626416 51A 0.645584 52A 0.658671 53A 0.666060 54A 0.676295 55A 0.703908 56A 0.708805 57A 0.710219 58A 0.727488 59A 0.758325 60A 0.759339 61A 0.773990 62A 0.780188 63A 0.816320 64A 0.823011 65A 0.841696 66A 0.856555 67A 0.860962 68A 0.907036 69A 0.933000 70A 0.942217 71A 0.980639 72A 1.000081 73A 1.022365 74A 1.065077 75A 1.071922 76A 1.118135 77A 1.186424 78A 1.257089 79A 1.313831 80A 1.344769 81A 1.363950 82A 1.429280 83A 1.435831 84A 1.453360 85A 1.525200 86A 1.541095 87A 1.576479 88A 1.603845 89A 1.640678 90A 1.731208 91A 1.796965 92A 1.881785 93A 1.932428 94A 1.980681 95A 2.010442 96A 2.033007 97A 2.060156 98A 2.088008 99A 2.104563 100A 2.115861 101A 2.147182 102A 2.161424 103A 2.197117 104A 2.235592 105A 2.248747 106A 2.301444 107A 2.405730 108A 2.460204 109A 2.545024 110A 2.568199 111A 2.571941 112A 2.634301 113A 2.695972 114A 2.748279 115A 2.768904 116A 2.798819 117A 2.830814 118A 2.912353 119A 2.922432 120A 3.064965 121A 3.118577 122A 3.192714 123A 3.239154 124A 3.267201 125A 3.310925 126A 3.339651 127A 3.398476 128A 3.489332 129A 3.530424 130A 3.555220 131A 3.954690 132A 4.019430 133A 19.322848 134A 19.335684 135A 19.458935 136A 56.586006 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22444712862966 => Energetics <= Nuclear Repulsion Energy = 335.4216715370820339 One-Electron Energy = -1515.5832979049669120 Two-Electron Energy = 639.9371792392551015 Total Energy = -540.2244471286296630 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11439 B = 0.00980 C = 0.00953 [cm^-1] Rotational constants: A = 3429.26102 B = 293.88705 C = 285.65571 [MHz] Nuclear repulsion = 335.421671537082034 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2674422944E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36333029165962 -5.40363e+02 1.00033e-02 @DF-RHF iter 1: -540.51419434788443 -1.50864e-01 3.34144e-04 @DF-RHF iter 2: -540.51582176308727 -1.62742e-03 6.64182e-05 DIIS @DF-RHF iter 3: -540.51596192115835 -1.40158e-04 2.78065e-05 DIIS @DF-RHF iter 4: -540.51598227250008 -2.03513e-05 8.37181e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51598573603462 -3.46353e-06 6.16965e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51598573603610 -1.47793e-12 6.75977e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.651825 2A -15.650838 3A -15.631872 4A -11.451554 5A -11.322938 6A -7.586993 7A -5.435386 8A -5.435352 9A -5.434940 10A -2.129560 11A -2.129559 12A -2.129068 13A -2.129036 14A -2.128943 15A -1.391735 16A -1.261587 17A -1.240566 18A -1.015644 19A -0.904282 20A -0.835624 21A -0.794483 22A -0.739934 23A -0.724581 24A -0.712406 25A -0.689607 26A -0.666422 27A -0.613217 28A -0.608963 29A -0.479307 30A -0.455301 31A -0.253559 32A -0.253037 33A -0.248556 Virtual: 34A 0.033493 35A 0.054993 36A 0.058927 37A 0.082716 38A 0.089789 39A 0.093646 40A 0.097985 41A 0.104936 42A 0.110870 43A 0.124163 44A 0.143008 45A 0.147760 46A 0.153375 47A 0.161895 48A 0.168106 49A 0.190248 50A 0.198488 51A 0.205767 52A 0.215019 53A 0.223900 54A 0.234977 55A 0.236514 56A 0.245026 57A 0.257731 58A 0.269804 59A 0.272768 60A 0.277873 61A 0.285701 62A 0.291744 63A 0.296346 64A 0.303176 65A 0.306542 66A 0.314855 67A 0.317603 68A 0.320551 69A 0.327909 70A 0.338498 71A 0.343414 72A 0.346347 73A 0.357357 74A 0.368724 75A 0.369703 76A 0.376203 77A 0.398998 78A 0.404428 79A 0.407488 80A 0.413307 81A 0.419191 82A 0.428365 83A 0.433026 84A 0.444360 85A 0.446241 86A 0.450238 87A 0.463427 88A 0.466593 89A 0.472963 90A 0.481933 91A 0.487142 92A 0.500521 93A 0.508041 94A 0.514763 95A 0.518641 96A 0.533987 97A 0.539456 98A 0.543353 99A 0.555003 100A 0.560085 101A 0.562432 102A 0.581056 103A 0.581198 104A 0.593247 105A 0.601977 106A 0.606578 107A 0.622817 108A 0.632952 109A 0.641767 110A 0.658711 111A 0.662996 112A 0.671277 113A 0.695674 114A 0.700212 115A 0.715594 116A 0.724002 117A 0.735626 118A 0.749853 119A 0.762936 120A 0.772288 121A 0.784179 122A 0.813233 123A 0.837100 124A 0.844303 125A 0.854468 126A 0.889917 127A 0.891896 128A 0.897893 129A 0.902933 130A 0.913015 131A 0.927622 132A 0.942661 133A 0.956114 134A 0.969368 135A 0.976752 136A 1.009214 137A 1.014194 138A 1.018369 139A 1.049398 140A 1.073694 141A 1.091831 142A 1.096048 143A 1.103945 144A 1.122565 145A 1.130748 146A 1.141680 147A 1.164917 148A 1.166903 149A 1.189875 150A 1.211844 151A 1.220064 152A 1.244043 153A 1.247410 154A 1.260581 155A 1.260902 156A 1.273581 157A 1.289055 158A 1.306997 159A 1.311343 160A 1.327693 161A 1.330898 162A 1.348419 163A 1.367964 164A 1.370792 165A 1.392556 166A 1.399171 167A 1.411225 168A 1.437017 169A 1.441005 170A 1.455325 171A 1.464067 172A 1.487281 173A 1.507519 174A 1.523957 175A 1.532805 176A 1.562686 177A 1.580050 178A 1.607474 179A 1.629458 180A 1.642000 181A 1.657279 182A 1.670603 183A 1.683960 184A 1.700734 185A 1.704817 186A 1.747518 187A 1.751649 188A 1.761534 189A 1.770730 190A 1.795192 191A 1.831949 192A 1.851945 193A 1.856595 194A 1.907231 195A 1.936326 196A 1.941285 197A 1.989346 198A 2.006585 199A 2.012806 200A 2.049399 201A 2.062729 202A 2.070066 203A 2.085737 204A 2.112801 205A 2.129167 206A 2.141071 207A 2.168603 208A 2.189967 209A 2.231770 210A 2.298669 211A 2.343462 212A 2.390983 213A 2.443329 214A 2.538870 215A 2.563528 216A 2.585185 217A 2.674251 218A 2.766862 219A 2.789015 220A 2.831008 221A 2.878205 222A 2.894920 223A 2.945319 224A 2.976750 225A 3.011944 226A 3.034113 227A 3.045668 228A 3.071301 229A 3.107609 230A 3.113662 231A 3.156253 232A 3.170485 233A 3.194684 234A 3.206689 235A 3.232877 236A 3.276252 237A 3.290733 238A 3.310633 239A 3.351303 240A 3.358968 241A 3.373936 242A 3.396448 243A 3.421565 244A 3.429264 245A 3.432348 246A 3.442852 247A 3.458663 248A 3.471027 249A 3.493293 250A 3.498684 251A 3.504584 252A 3.546446 253A 3.562824 254A 3.597224 255A 3.604334 256A 3.630190 257A 3.631712 258A 3.653187 259A 3.670115 260A 3.682566 261A 3.687904 262A 3.700429 263A 3.712226 264A 3.719584 265A 3.729275 266A 3.751506 267A 3.774278 268A 3.779255 269A 3.787162 270A 3.793532 271A 3.818001 272A 3.831649 273A 3.882951 274A 3.893731 275A 3.934210 276A 3.981479 277A 4.004234 278A 4.063683 279A 4.067770 280A 4.077871 281A 4.156366 282A 4.158695 283A 4.181451 284A 4.192688 285A 4.251921 286A 4.261433 287A 4.278538 288A 4.287080 289A 4.317387 290A 4.342837 291A 4.351904 292A 4.355423 293A 4.369462 294A 4.376494 295A 4.414462 296A 4.430115 297A 4.443133 298A 4.453946 299A 4.488599 300A 4.499950 301A 4.521587 302A 4.562222 303A 4.565908 304A 4.581299 305A 4.600438 306A 4.644079 307A 4.681852 308A 4.701192 309A 4.720758 310A 4.748237 311A 4.761296 312A 4.795946 313A 4.855695 314A 4.953513 315A 5.004804 316A 5.026107 317A 5.045709 318A 5.081733 319A 5.109288 320A 5.122514 321A 5.129195 322A 5.134912 323A 5.156730 324A 5.170327 325A 5.183216 326A 5.233981 327A 5.262139 328A 5.300509 329A 5.334344 330A 5.376578 331A 5.399994 332A 5.405730 333A 5.477819 334A 5.511847 335A 5.540423 336A 5.551990 337A 5.589303 338A 5.630534 339A 5.656652 340A 5.694457 341A 5.699598 342A 5.713668 343A 5.748490 344A 5.764354 345A 5.818479 346A 5.889254 347A 5.914010 348A 5.953776 349A 5.966243 350A 5.977215 351A 6.015172 352A 6.027185 353A 6.088540 354A 6.130662 355A 6.159245 356A 6.175490 357A 6.225747 358A 6.244226 359A 6.293046 360A 6.316704 361A 6.459115 362A 6.581750 363A 6.742438 364A 6.876365 365A 6.960062 366A 7.120522 367A 7.196101 368A 7.273014 369A 7.308652 370A 7.461874 371A 24.560426 372A 24.863873 373A 34.173494 374A 34.247897 375A 34.662442 376A 35.413254 377A 35.428872 378A 35.664337 379A 43.773423 380A 118.867704 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51598573603610 => Energetics <= Nuclear Repulsion Energy = 335.4216715370820339 One-Electron Energy = -1515.6019610479052062 Two-Electron Energy = 639.6643037747869585 Total Energy = -540.5159857360361002 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 146.4538 Electronic Dipole Moment: [e a0] X: -30.6987 Y: -82.6630 Z: -151.4165 Dipole Moment: [e a0] X: -0.9944 Y: -2.1805 Z: -4.9628 Total: 5.5111 Dipole Moment: [D] X: -2.5276 Y: -5.5423 Z: -12.6141 Total: 14.0079 *** tstop() called on g1 at Wed Mar 13 13:00:58 2019 Module time: user time = 107.39 seconds = 1.79 minutes system time = 1.09 seconds = 0.02 minutes total time = 51 seconds = 0.85 minutes Total time: user time = 4202.94 seconds = 70.05 minutes system time = 43.30 seconds = 0.72 minutes total time = 1443 seconds = 24.05 minutes *** tstart() called on g1 *** at Wed Mar 13 13:00:58 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5159857360361002 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4583607624620356 [Eh] Opposite-Spin Energy = -1.1974908022537725 [Eh] Correlation Energy = -1.6558515647158081 [Eh] Total Energy = -542.1718373007519176 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1527869208206785 [Eh] SCS Opposite-Spin Energy = -1.4369889627045269 [Eh] SCS Correlation Energy = -1.5897758835252054 [Eh] SCS Total Energy = -542.1057616195613491 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:01:03 2019 Module time: user time = 13.69 seconds = 0.23 minutes system time = 0.44 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 4216.64 seconds = 70.28 minutes system time = 43.74 seconds = 0.73 minutes total time = 1448 seconds = 24.13 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.17183730075192) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.050269346265 0.000000000000 0.000000000000 2 -542.171837300752 -76.285046336003 -76.285046336003 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.1 -76.285046 Molecule: Setting geometry variable R to 3.200000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:01:03 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11324 B = 0.00937 C = 0.00912 [cm^-1] Rotational constants: A = 3394.76028 B = 281.03289 C = 273.33495 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7124401009E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061581736008 -3.09706e+01 1.98240e-01 @DF-RHF iter 1: -170.18876465993836 -1.39218e+02 2.11412e-01 @DF-RHF iter 2: -290.07929842341849 -1.19891e+02 1.21615e-01 DIIS @DF-RHF iter 3: -295.14761128160615 -5.06831e+00 2.59482e-02 DIIS @DF-RHF iter 4: -296.66600201290635 -1.51839e+00 6.56217e-03 DIIS @DF-RHF iter 5: -296.72387032986200 -5.78683e-02 1.21102e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72763981387732 -3.76948e-03 2.73408e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72764755578032 -7.74190e-06 9.67559e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72764755588105 -1.00727e-10 5.54694e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.440030 2A -5.288597 3A -5.288298 4A -5.288280 5A -1.982125 6A -1.982029 7A -1.982012 8A -1.981700 9A -1.981700 10A -0.586059 11A -0.107299 12A -0.107254 13A -0.106314 Virtual: 14A 0.200971 15A 0.260962 16A 0.281905 17A 0.332955 18A 0.342797 19A 0.352774 20A 0.403686 21A 0.435327 22A 0.455664 23A 0.505237 24A 0.535507 25A 0.585410 26A 0.614036 27A 0.631233 28A 0.654048 29A 0.685994 30A 0.714679 31A 0.737449 32A 0.783295 33A 0.789177 34A 0.818323 35A 0.833256 36A 0.839961 37A 0.845894 38A 0.874057 39A 0.887545 40A 0.890942 41A 0.896028 42A 0.910679 43A 0.924292 44A 1.034858 45A 1.042695 46A 1.058092 47A 1.098918 48A 1.158762 49A 1.232161 50A 1.244554 51A 1.357193 52A 1.401659 53A 1.630055 54A 1.700339 55A 1.775560 56A 1.833354 57A 1.873100 58A 1.887950 59A 1.917404 60A 1.977176 61A 2.049368 62A 2.068072 63A 2.163362 64A 2.182781 65A 2.199234 66A 2.200548 67A 2.256351 68A 2.286300 69A 2.292808 70A 2.335206 71A 2.341666 72A 2.394312 73A 2.416946 74A 2.445514 75A 2.479194 76A 2.494530 77A 2.513745 78A 2.541853 79A 2.590808 80A 2.701914 81A 2.754093 82A 2.784061 83A 2.834989 84A 2.894790 85A 2.974321 86A 2.977417 87A 3.024505 88A 3.077356 89A 3.093613 90A 3.174275 91A 3.235475 92A 3.251808 93A 3.315384 94A 3.337765 95A 3.379648 96A 3.471051 97A 3.545993 98A 3.553986 99A 3.624129 100A 3.697940 101A 3.998982 102A 4.048881 103A 4.075072 104A 4.128934 105A 4.168382 106A 4.207602 107A 4.281913 108A 4.353358 109A 4.377064 110A 4.418876 111A 4.486536 112A 4.487865 113A 4.507150 114A 4.567388 115A 4.728735 116A 4.894347 117A 5.002892 118A 5.111021 119A 5.156970 120A 5.277116 121A 5.306238 122A 5.531422 123A 5.943495 124A 6.304669 125A 6.333589 126A 6.433587 127A 6.459334 128A 19.444630 129A 19.455043 130A 19.544556 131A 19.610408 132A 19.778219 133A 26.797646 134A 26.944696 135A 27.052471 136A 56.702743 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72764755588105 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2118980410124323 Two-Electron Energy = 228.4842504851313834 Total Energy = -296.7276475558810489 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11324 B = 0.00937 C = 0.00912 [cm^-1] Rotational constants: A = 3394.76028 B = 281.03289 C = 273.33495 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2670194745E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73211370441260 -2.96732e+02 8.59849e-04 @DF-RHF iter 1: -296.74249976307215 -1.03861e-02 1.12888e-04 @DF-RHF iter 2: -296.74343745210507 -9.37689e-04 3.54584e-05 DIIS @DF-RHF iter 3: -296.74356725453003 -1.29802e-04 9.45114e-06 DIIS @DF-RHF iter 4: -296.74357169594742 -4.44142e-06 3.36794e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74357245880401 -7.62857e-07 2.82477e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357245880338 6.25278e-13 2.62789e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464597 2A -5.312781 3A -5.312781 4A -5.312781 5A -2.006681 6A -2.006680 7A -2.006680 8A -2.006674 9A -2.006674 10A -0.607668 11A -0.126059 12A -0.126053 13A -0.126026 Virtual: 14A 0.136335 15A 0.166784 16A 0.174919 17A 0.177009 18A 0.190352 19A 0.200042 20A 0.213582 21A 0.227073 22A 0.234341 23A 0.259032 24A 0.267342 25A 0.282362 26A 0.296680 27A 0.299335 28A 0.307119 29A 0.324789 30A 0.332851 31A 0.339602 32A 0.345430 33A 0.357289 34A 0.365368 35A 0.373291 36A 0.374710 37A 0.385805 38A 0.397353 39A 0.401206 40A 0.408290 41A 0.410202 42A 0.417700 43A 0.435159 44A 0.438295 45A 0.445345 46A 0.450683 47A 0.461375 48A 0.469290 49A 0.476322 50A 0.485982 51A 0.489808 52A 0.498043 53A 0.516368 54A 0.518390 55A 0.525830 56A 0.532940 57A 0.541532 58A 0.555486 59A 0.559091 60A 0.571172 61A 0.577416 62A 0.583834 63A 0.589572 64A 0.592224 65A 0.602765 66A 0.606167 67A 0.619864 68A 0.620110 69A 0.631298 70A 0.640707 71A 0.662579 72A 0.677704 73A 0.686134 74A 0.691667 75A 0.696693 76A 0.703332 77A 0.710298 78A 0.714589 79A 0.725138 80A 0.732410 81A 0.735932 82A 0.753468 83A 0.779793 84A 0.786550 85A 0.795766 86A 0.803532 87A 0.813199 88A 0.830803 89A 0.838262 90A 0.845895 91A 0.851755 92A 0.868399 93A 0.876422 94A 0.887411 95A 0.908392 96A 0.911280 97A 0.916857 98A 0.925475 99A 0.936312 100A 0.956309 101A 0.965634 102A 0.985387 103A 0.990304 104A 0.997803 105A 1.023796 106A 1.046688 107A 1.053409 108A 1.072986 109A 1.097374 110A 1.117714 111A 1.127501 112A 1.154172 113A 1.167127 114A 1.195070 115A 1.220234 116A 1.261859 117A 1.337171 118A 1.358907 119A 1.377612 120A 1.383598 121A 1.389348 122A 1.395417 123A 1.399099 124A 1.405346 125A 1.417939 126A 1.422915 127A 1.445098 128A 1.468427 129A 1.479602 130A 1.485927 131A 1.500904 132A 1.504908 133A 1.520927 134A 1.525105 135A 1.543142 136A 1.552522 137A 1.561920 138A 1.573951 139A 1.599875 140A 1.622442 141A 1.633801 142A 1.643009 143A 1.653943 144A 1.658539 145A 1.664176 146A 1.679175 147A 1.692938 148A 1.700848 149A 1.708466 150A 1.716216 151A 1.735403 152A 1.744761 153A 1.755856 154A 1.760862 155A 1.773901 156A 1.792500 157A 1.804650 158A 1.808720 159A 1.817381 160A 1.839349 161A 1.858592 162A 1.874974 163A 1.908301 164A 1.909456 165A 1.935588 166A 1.942855 167A 1.977508 168A 1.980825 169A 1.990686 170A 2.029406 171A 2.052043 172A 2.060496 173A 2.067784 174A 2.079580 175A 2.089138 176A 2.138249 177A 2.152652 178A 2.166684 179A 2.182787 180A 2.196654 181A 2.209469 182A 2.249892 183A 2.275867 184A 2.284342 185A 2.291963 186A 2.319089 187A 2.426304 188A 2.460728 189A 2.513567 190A 2.525983 191A 2.547193 192A 2.578313 193A 2.602238 194A 2.634677 195A 2.698989 196A 2.736239 197A 2.743264 198A 2.814323 199A 2.861370 200A 2.921021 201A 2.987334 202A 3.037311 203A 3.179145 204A 3.234325 205A 3.242720 206A 3.361617 207A 3.391415 208A 3.604018 209A 3.639763 210A 3.738645 211A 3.751747 212A 3.752704 213A 3.765426 214A 3.777138 215A 3.781281 216A 3.811497 217A 3.824006 218A 3.834618 219A 3.855137 220A 3.877724 221A 3.944913 222A 3.967211 223A 3.987117 224A 3.994600 225A 4.011570 226A 4.032824 227A 4.054599 228A 4.064518 229A 4.134835 230A 4.145122 231A 4.161585 232A 4.168877 233A 4.192481 234A 4.249819 235A 4.291174 236A 4.309892 237A 4.320147 238A 4.338678 239A 4.361518 240A 4.379300 241A 4.449732 242A 4.452813 243A 4.487575 244A 4.502555 245A 4.516668 246A 4.518992 247A 4.567149 248A 4.612737 249A 4.628280 250A 4.676193 251A 4.711779 252A 4.719194 253A 4.729890 254A 4.739960 255A 4.756502 256A 4.775686 257A 4.796815 258A 4.804792 259A 4.819589 260A 4.825466 261A 4.850520 262A 4.863546 263A 4.881359 264A 4.908029 265A 4.915483 266A 4.935035 267A 4.940554 268A 4.955598 269A 4.968296 270A 4.973479 271A 4.981044 272A 4.982718 273A 4.999741 274A 5.010094 275A 5.014630 276A 5.036007 277A 5.053538 278A 5.060682 279A 5.085676 280A 5.100303 281A 5.118072 282A 5.145622 283A 5.163829 284A 5.174085 285A 5.178045 286A 5.196610 287A 5.236807 288A 5.296936 289A 5.309653 290A 5.334657 291A 5.354544 292A 5.383158 293A 5.388262 294A 5.441436 295A 5.499787 296A 5.531503 297A 5.552327 298A 5.564232 299A 5.619252 300A 5.642769 301A 5.688034 302A 5.752482 303A 5.855644 304A 5.912784 305A 5.935614 306A 5.984882 307A 6.010593 308A 6.034698 309A 6.145838 310A 6.153812 311A 6.265619 312A 6.285532 313A 6.314117 314A 6.401436 315A 6.426791 316A 6.464030 317A 6.534195 318A 6.557799 319A 6.561853 320A 6.602680 321A 6.640085 322A 6.693072 323A 6.695608 324A 6.848926 325A 6.854777 326A 6.861124 327A 6.885536 328A 7.004685 329A 7.056723 330A 7.136953 331A 7.180602 332A 7.209098 333A 7.339334 334A 7.388955 335A 7.413272 336A 7.450308 337A 7.471137 338A 7.516365 339A 7.534396 340A 7.573527 341A 7.653836 342A 7.683224 343A 7.709909 344A 7.758617 345A 7.859109 346A 7.934060 347A 7.959393 348A 8.002129 349A 8.028525 350A 8.132327 351A 8.183503 352A 8.256133 353A 8.410517 354A 8.452668 355A 8.771136 356A 8.810534 357A 8.908016 358A 8.935047 359A 9.017156 360A 9.520398 361A 9.542336 362A 9.598695 363A 9.661320 364A 9.909075 365A 9.919028 366A 11.545760 367A 11.762339 368A 15.030860 369A 15.090141 370A 15.428263 371A 35.529598 372A 35.543048 373A 35.758565 374A 43.881801 375A 67.463460 376A 67.632570 377A 94.792820 378A 94.878446 379A 95.308833 380A 118.986163 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357245880338 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6428755197415512 Two-Electron Energy = 227.8993030609381947 Total Energy = -296.7435724588033281 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 151.1781 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -157.2256 Dipole Moment: [e a0] X: -1.1884 Y: -3.2202 Z: -6.0475 Total: 6.9537 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -15.3712 Total: 17.6746 *** tstop() called on g1 at Wed Mar 13 13:01:38 2019 Module time: user time = 90.87 seconds = 1.51 minutes system time = 0.57 seconds = 0.01 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 4307.90 seconds = 71.80 minutes system time = 44.31 seconds = 0.74 minutes total time = 1483 seconds = 24.72 minutes *** tstart() called on g1 *** at Wed Mar 13 13:01:38 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435724588033850 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2126589408822922 [Eh] Opposite-Spin Energy = -0.3831784247920914 [Eh] Correlation Energy = -0.5958373656743836 [Eh] Total Energy = -297.3394098244777410 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0708863136274307 [Eh] SCS Opposite-Spin Energy = -0.4598141097505097 [Eh] SCS Correlation Energy = -0.5307004233779404 [Eh] SCS Total Energy = -297.2742728821813216 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:01:41 2019 Module time: user time = 9.65 seconds = 0.16 minutes system time = 0.29 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4317.55 seconds = 71.96 minutes system time = 44.60 seconds = 0.74 minutes total time = 1486 seconds = 24.77 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33940982447774) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:01:41 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11324 B = 0.00937 C = 0.00912 [cm^-1] Rotational constants: A = 3394.76028 B = 281.03289 C = 273.33495 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7124401009E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09122896755812 -2.41091e+02 6.44902e-02 @DF-RHF iter 1: -243.23006188506443 -2.13883e+00 8.12798e-03 @DF-RHF iter 2: -243.36152712426318 -1.31465e-01 3.34078e-03 DIIS @DF-RHF iter 3: -243.38550993802363 -2.39828e-02 7.94450e-04 DIIS @DF-RHF iter 4: -243.38778045287521 -2.27051e-03 1.98344e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38795566587729 -1.75213e-04 6.36935e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38795566767050 -1.79321e-09 3.55733e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794361 2A -15.792929 3A -15.792649 4A -11.601588 5A -11.447776 6A -1.525986 7A -1.390330 8A -1.376270 9A -1.136454 10A -1.038320 11A -0.980473 12A -0.941211 13A -0.865641 14A -0.862118 15A -0.828306 16A -0.801702 17A -0.747072 18A -0.728166 19A -0.624200 20A -0.594757 Virtual: 21A -0.020068 22A 0.004948 23A 0.020946 24A 0.025743 25A 0.045991 26A 0.059880 27A 0.080532 28A 0.107871 29A 0.116007 30A 0.119756 31A 0.143310 32A 0.151980 33A 0.159901 34A 0.185480 35A 0.267217 36A 0.318205 37A 0.325146 38A 0.375202 39A 0.478960 40A 0.497277 41A 0.519196 42A 0.545179 43A 0.560670 44A 0.564422 45A 0.612015 46A 0.696527 47A 0.701504 48A 0.722847 49A 0.723637 50A 0.742208 51A 0.772361 52A 0.786192 53A 0.799391 54A 0.826006 55A 0.852193 56A 0.877203 57A 0.884732 58A 0.902494 59A 0.932047 60A 0.939803 61A 0.955642 62A 0.956905 63A 0.959842 64A 1.024025 65A 1.028514 66A 1.068044 67A 1.087035 68A 1.117811 69A 1.124884 70A 1.220041 71A 1.227176 72A 1.245807 73A 1.290854 74A 1.297169 75A 1.301297 76A 1.380314 77A 1.397492 78A 1.438478 79A 1.460588 80A 1.515904 81A 1.618140 82A 1.668336 83A 1.746139 84A 1.786666 85A 1.855696 86A 1.885977 87A 1.897119 88A 1.927714 89A 1.951080 90A 1.959415 91A 1.980812 92A 2.006147 93A 2.023736 94A 2.069711 95A 2.098157 96A 2.108562 97A 2.168529 98A 2.269387 99A 2.334086 100A 2.418229 101A 2.423494 102A 2.434600 103A 2.503621 104A 2.561312 105A 2.601980 106A 2.630769 107A 2.652290 108A 2.685868 109A 2.777919 110A 2.801356 111A 2.927069 112A 2.972585 113A 3.067909 114A 3.115344 115A 3.141559 116A 3.167933 117A 3.189550 118A 3.257691 119A 3.339401 120A 3.385812 121A 3.419137 122A 3.809763 123A 3.875011 124A 7.715667 125A 7.721125 126A 7.768630 127A 9.173267 128A 10.139535 129A 10.140276 130A 10.151253 131A 10.164408 132A 10.206261 133A 53.958469 134A 53.981623 135A 54.193471 136A 128.413722 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38795566767050 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9213569821155261 Two-Electron Energy = 266.0903694301176756 Total Energy = -243.3879556676704965 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11324 B = 0.00937 C = 0.00912 [cm^-1] Rotational constants: A = 3394.76028 B = 281.03289 C = 273.33495 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2670194745E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52233323431068 -2.43522e+02 1.00197e-02 @DF-RHF iter 1: -243.66297775637122 -1.40645e-01 3.16197e-04 @DF-RHF iter 2: -243.66387811314351 -9.00357e-04 5.57408e-05 DIIS @DF-RHF iter 3: -243.66393839556943 -6.02824e-05 2.05828e-05 DIIS @DF-RHF iter 4: -243.66394750986728 -9.11430e-06 5.03084e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394840190279 -8.92036e-07 1.03104e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394840190299 -1.98952e-13 5.40139e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789528 2A -15.789440 3A -15.787208 4A -11.595773 5A -11.440129 6A -1.535227 7A -1.400486 8A -1.387164 9A -1.142990 10A -1.042017 11A -0.976983 12A -0.938361 13A -0.861722 14A -0.858992 15A -0.826258 16A -0.797611 17A -0.745563 18A -0.727200 19A -0.622297 20A -0.592879 Virtual: 21A -0.082346 22A -0.062840 23A -0.059281 24A -0.047213 25A -0.029197 26A -0.026296 27A -0.020055 28A -0.012403 29A -0.007044 30A -0.005514 31A 0.012182 32A 0.034795 33A 0.039047 34A 0.047140 35A 0.053626 36A 0.058435 37A 0.070306 38A 0.071610 39A 0.086242 40A 0.088593 41A 0.095553 42A 0.099751 43A 0.107376 44A 0.115660 45A 0.119469 46A 0.127965 47A 0.136648 48A 0.151441 49A 0.153811 50A 0.162744 51A 0.167982 52A 0.174860 53A 0.177434 54A 0.186804 55A 0.192582 56A 0.198027 57A 0.202055 58A 0.208242 59A 0.212332 60A 0.221563 61A 0.228213 62A 0.239050 63A 0.240793 64A 0.259200 65A 0.261029 66A 0.279218 67A 0.279879 68A 0.287706 69A 0.292696 70A 0.296094 71A 0.298958 72A 0.314005 73A 0.319256 74A 0.326810 75A 0.331072 76A 0.336726 77A 0.340999 78A 0.346626 79A 0.362683 80A 0.373682 81A 0.377721 82A 0.389438 83A 0.399118 84A 0.402125 85A 0.410356 86A 0.421673 87A 0.433088 88A 0.437087 89A 0.437586 90A 0.452723 91A 0.457553 92A 0.469173 93A 0.480370 94A 0.491507 95A 0.515274 96A 0.519104 97A 0.533496 98A 0.549263 99A 0.552414 100A 0.567241 101A 0.571223 102A 0.589715 103A 0.602814 104A 0.613197 105A 0.621688 106A 0.626942 107A 0.640717 108A 0.650098 109A 0.668996 110A 0.683710 111A 0.687875 112A 0.694733 113A 0.700675 114A 0.720659 115A 0.726176 116A 0.735771 117A 0.762872 118A 0.774033 119A 0.780814 120A 0.789977 121A 0.800283 122A 0.816596 123A 0.820762 124A 0.829071 125A 0.857761 126A 0.870326 127A 0.881300 128A 0.898839 129A 0.920652 130A 0.944010 131A 0.951059 132A 0.964684 133A 0.976368 134A 0.987372 135A 1.010633 136A 1.020844 137A 1.034430 138A 1.053707 139A 1.069931 140A 1.087509 141A 1.097185 142A 1.131748 143A 1.138615 144A 1.143600 145A 1.157726 146A 1.187745 147A 1.195711 148A 1.202068 149A 1.220878 150A 1.240689 151A 1.257312 152A 1.273956 153A 1.291912 154A 1.303846 155A 1.326248 156A 1.348652 157A 1.375658 158A 1.378817 159A 1.390035 160A 1.430660 161A 1.455827 162A 1.462260 163A 1.495044 164A 1.513502 165A 1.524620 166A 1.555033 167A 1.573336 168A 1.600709 169A 1.622044 170A 1.639790 171A 1.642728 172A 1.666927 173A 1.689685 174A 1.728012 175A 1.732848 176A 1.818321 177A 1.855695 178A 1.857989 179A 1.862113 180A 1.867411 181A 1.870930 182A 1.877604 183A 1.910049 184A 1.918417 185A 1.930542 186A 1.943980 187A 1.958654 188A 1.968147 189A 1.973267 190A 1.992028 191A 2.012620 192A 2.026220 193A 2.067178 194A 2.083671 195A 2.125162 196A 2.195799 197A 2.202352 198A 2.213820 199A 2.223965 200A 2.264471 201A 2.271083 202A 2.297726 203A 2.320897 204A 2.352788 205A 2.431077 206A 2.440426 207A 2.451957 208A 2.540474 209A 2.638609 210A 2.657620 211A 2.699086 212A 2.738976 213A 2.765948 214A 2.818749 215A 2.837051 216A 2.884995 217A 2.903276 218A 2.924601 219A 2.945559 220A 2.978377 221A 2.996182 222A 3.022912 223A 3.036593 224A 3.060631 225A 3.070278 226A 3.097597 227A 3.150115 228A 3.165977 229A 3.178449 230A 3.213983 231A 3.224992 232A 3.235377 233A 3.264262 234A 3.290095 235A 3.295372 236A 3.297742 237A 3.307347 238A 3.318750 239A 3.340859 240A 3.358058 241A 3.365072 242A 3.373319 243A 3.418435 244A 3.431947 245A 3.467315 246A 3.489553 247A 3.536593 248A 3.551490 249A 3.569261 250A 3.590383 251A 3.614782 252A 3.637736 253A 3.647784 254A 3.660002 255A 3.670467 256A 3.695270 257A 3.744130 258A 3.753318 259A 3.802240 260A 3.844370 261A 3.879165 262A 3.924095 263A 3.933827 264A 3.945057 265A 4.001973 266A 4.027994 267A 4.045138 268A 4.053804 269A 4.088042 270A 4.109702 271A 4.141311 272A 4.143435 273A 4.179427 274A 4.205276 275A 4.212421 276A 4.224497 277A 4.227373 278A 4.238383 279A 4.241481 280A 4.268260 281A 4.295627 282A 4.303941 283A 4.315001 284A 4.353989 285A 4.365318 286A 4.391382 287A 4.430903 288A 4.434544 289A 4.460854 290A 4.471670 291A 4.509237 292A 4.541911 293A 4.567934 294A 4.585614 295A 4.614515 296A 4.630557 297A 4.674413 298A 4.714075 299A 4.825035 300A 4.870825 301A 4.917898 302A 4.947247 303A 4.956469 304A 4.972417 305A 4.986604 306A 4.996518 307A 5.019772 308A 5.032765 309A 5.045204 310A 5.081454 311A 5.120152 312A 5.162780 313A 5.205652 314A 5.243916 315A 5.272796 316A 5.273509 317A 5.336135 318A 5.385226 319A 5.399002 320A 5.413549 321A 5.458826 322A 5.497666 323A 5.518754 324A 5.560453 325A 5.574395 326A 5.579117 327A 5.613460 328A 5.638850 329A 5.682009 330A 5.745891 331A 5.779658 332A 5.813470 333A 5.827010 334A 5.853073 335A 5.882020 336A 5.887181 337A 5.942187 338A 5.989365 339A 6.013522 340A 6.034258 341A 6.085581 342A 6.110119 343A 6.155112 344A 6.174371 345A 6.317510 346A 6.443649 347A 6.601269 348A 6.737051 349A 6.816273 350A 6.974840 351A 7.051517 352A 7.132850 353A 7.163281 354A 7.318964 355A 10.050715 356A 10.061805 357A 10.074609 358A 10.074881 359A 10.089115 360A 10.096983 361A 10.117792 362A 10.121159 363A 10.145187 364A 10.389014 365A 12.568981 366A 12.573877 367A 12.631452 368A 12.641974 369A 12.661289 370A 17.037969 371A 24.416918 372A 24.745555 373A 34.030981 374A 34.099620 375A 34.518833 376A 84.042283 377A 84.057971 378A 84.306183 379A 88.248914 380A 289.003022 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394840190299 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4983047081958603 Two-Electron Energy = 266.3913244219655212 Total Energy = -243.6639484019029851 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: 0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: 0.0003 Total: 0.5625 Dipole Moment: [D] X: 0.0247 Y: 1.4294 Z: 0.0009 Total: 1.4296 *** tstop() called on g1 at Wed Mar 13 13:02:15 2019 Module time: user time = 100.14 seconds = 1.67 minutes system time = 0.78 seconds = 0.01 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 4417.70 seconds = 73.63 minutes system time = 45.38 seconds = 0.76 minutes total time = 1520 seconds = 25.33 minutes *** tstart() called on g1 *** at Wed Mar 13 13:02:15 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639484019029851 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393665877742778 [Eh] Opposite-Spin Energy = -0.8070280948116881 [Eh] Correlation Energy = -1.0463946825859660 [Eh] Total Energy = -244.7103430844889544 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797888625914259 [Eh] SCS Opposite-Spin Energy = -0.9684337137740258 [Eh] SCS Correlation Energy = -1.0482225763654518 [Eh] SCS Total Energy = -244.7121709782684320 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:02:19 2019 Module time: user time = 10.70 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4428.40 seconds = 73.81 minutes system time = 45.73 seconds = 0.76 minutes total time = 1524 seconds = 25.40 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71034308448895) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:02:19 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11324 B = 0.00937 C = 0.00912 [cm^-1] Rotational constants: A = 3394.76028 B = 281.03289 C = 273.33495 [MHz] Nuclear repulsion = 332.187986421446055 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7124401009E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.42373310098287 -2.88424e+02 2.02259e-01 @DF-RHF iter 1: -430.66898448832768 -1.42245e+02 1.93843e-01 @DF-RHF iter 2: -437.46319591251921 -6.79421e+00 1.64391e-01 DIIS @DF-RHF iter 3: -501.15406031352859 -6.36909e+01 1.03773e-01 DIIS @DF-RHF iter 4: -459.96357589211590 4.11905e+01 8.88098e-02 DIIS @DF-RHF iter 5: -519.26358122336433 -5.93000e+01 5.63977e-02 DIIS @DF-RHF iter 6: -536.89981288812510 -1.76362e+01 2.91818e-02 DIIS @DF-RHF iter 7: -539.78812777533426 -2.88831e+00 1.30420e-02 DIIS @DF-RHF iter 8: -540.17999426024608 -3.91866e-01 3.67987e-03 DIIS @DF-RHF iter 9: -540.22139335738666 -4.13991e-02 1.16859e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22686971521421 -5.47636e-03 2.69724e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22687347176566 -3.75655e-06 2.55791e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22687347176998 -4.32010e-12 1.14235e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.656954 2A -15.656193 3A -15.637832 4A -11.458622 5A -11.332568 6A -7.563437 7A -5.411972 8A -5.411796 9A -5.411773 10A -2.105613 11A -2.105572 12A -2.105541 13A -2.105369 14A -2.105367 15A -1.383331 16A -1.252441 17A -1.230592 18A -1.010536 19A -0.902027 20A -0.840052 21A -0.798694 22A -0.729425 23A -0.718795 24A -0.716478 25A -0.691411 26A -0.672402 27A -0.616402 28A -0.612157 29A -0.481708 30A -0.457749 31A -0.233713 32A -0.233275 33A -0.230196 Virtual: 34A 0.115617 35A 0.143036 36A 0.149664 37A 0.155252 38A 0.185200 39A 0.201938 40A 0.225065 41A 0.231741 42A 0.243036 43A 0.303378 44A 0.376275 45A 0.450878 46A 0.459213 47A 0.501177 48A 0.547869 49A 0.594086 50A 0.624640 51A 0.643910 52A 0.657938 53A 0.668416 54A 0.677813 55A 0.698040 56A 0.709761 57A 0.716948 58A 0.728060 59A 0.760646 60A 0.761414 61A 0.772600 62A 0.776299 63A 0.814617 64A 0.820892 65A 0.840131 66A 0.853994 67A 0.859161 68A 0.904519 69A 0.926697 70A 0.930208 71A 0.976024 72A 0.996923 73A 1.019777 74A 1.062582 75A 1.068315 76A 1.112057 77A 1.165196 78A 1.254151 79A 1.298782 80A 1.342562 81A 1.355675 82A 1.426681 83A 1.433218 84A 1.449569 85A 1.522138 86A 1.538454 87A 1.570709 88A 1.598093 89A 1.638404 90A 1.729801 91A 1.794726 92A 1.879129 93A 1.929010 94A 1.978376 95A 2.008323 96A 2.029125 97A 2.058010 98A 2.085591 99A 2.099808 100A 2.112243 101A 2.144129 102A 2.158413 103A 2.194475 104A 2.232554 105A 2.245915 106A 2.298852 107A 2.403294 108A 2.457797 109A 2.543276 110A 2.565429 111A 2.568416 112A 2.631868 113A 2.693620 114A 2.744431 115A 2.766311 116A 2.796163 117A 2.828151 118A 2.910103 119A 2.920682 120A 3.062614 121A 3.115822 122A 3.190744 123A 3.237300 124A 3.264966 125A 3.307529 126A 3.335649 127A 3.395688 128A 3.485911 129A 3.527577 130A 3.552877 131A 3.951726 132A 4.016272 133A 19.321083 134A 19.334135 135A 19.453653 136A 56.579430 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22687347176998 => Energetics <= Nuclear Repulsion Energy = 332.1879864214460554 One-Electron Energy = -1509.0697348234743913 Two-Electron Energy = 636.6548749302583019 Total Energy = -540.2268734717699772 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11324 B = 0.00937 C = 0.00912 [cm^-1] Rotational constants: A = 3394.76028 B = 281.03289 C = 273.33495 [MHz] Nuclear repulsion = 332.187986421446055 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2670194745E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36579256517291 -5.40366e+02 1.00542e-02 @DF-RHF iter 1: -540.51680173053489 -1.51009e-01 3.34559e-04 @DF-RHF iter 2: -540.51844120455280 -1.63947e-03 6.63709e-05 DIIS @DF-RHF iter 3: -540.51858218122197 -1.40977e-04 2.76332e-05 DIIS @DF-RHF iter 4: -540.51860241113616 -2.02299e-05 8.27594e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51860584666485 -3.43553e-06 6.27586e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51860584666701 -2.16005e-12 6.90852e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.654056 2A -15.653101 3A -15.635160 4A -11.454170 5A -11.324343 6A -7.585897 7A -5.434262 8A -5.434228 9A -5.433879 10A -2.128380 11A -2.128378 12A -2.127973 13A -2.127940 14A -2.127859 15A -1.394073 16A -1.263759 17A -1.242994 18A -1.017401 19A -0.906444 20A -0.837921 21A -0.796859 22A -0.736988 23A -0.726712 24A -0.714923 25A -0.691782 26A -0.668411 27A -0.615169 28A -0.610436 29A -0.481205 30A -0.457032 31A -0.251786 32A -0.251040 33A -0.248545 Virtual: 34A 0.032357 35A 0.054130 36A 0.058244 37A 0.081714 38A 0.089591 39A 0.093483 40A 0.099300 41A 0.104040 42A 0.109934 43A 0.122462 44A 0.142090 45A 0.146641 46A 0.152302 47A 0.160857 48A 0.166843 49A 0.189139 50A 0.196884 51A 0.204732 52A 0.213635 53A 0.222058 54A 0.233178 55A 0.235879 56A 0.243503 57A 0.256391 58A 0.268572 59A 0.270956 60A 0.275669 61A 0.284352 62A 0.290354 63A 0.297245 64A 0.300988 65A 0.305081 66A 0.313034 67A 0.316636 68A 0.318912 69A 0.326993 70A 0.337324 71A 0.342336 72A 0.345052 73A 0.356593 74A 0.367560 75A 0.368482 76A 0.375229 77A 0.396726 78A 0.402551 79A 0.406053 80A 0.411696 81A 0.417316 82A 0.427101 83A 0.431026 84A 0.442321 85A 0.444769 86A 0.448725 87A 0.461894 88A 0.465322 89A 0.470688 90A 0.478562 91A 0.485742 92A 0.498540 93A 0.506804 94A 0.512714 95A 0.517744 96A 0.531552 97A 0.538323 98A 0.542452 99A 0.553809 100A 0.558585 101A 0.561291 102A 0.580074 103A 0.580224 104A 0.591706 105A 0.601987 106A 0.605386 107A 0.621311 108A 0.627761 109A 0.636792 110A 0.653220 111A 0.659367 112A 0.667727 113A 0.694298 114A 0.696653 115A 0.713180 116A 0.720573 117A 0.731304 118A 0.746026 119A 0.761153 120A 0.766745 121A 0.781157 122A 0.811072 123A 0.835259 124A 0.840942 125A 0.852547 126A 0.886451 127A 0.888755 128A 0.895880 129A 0.898803 130A 0.909239 131A 0.925390 132A 0.940890 133A 0.955932 134A 0.964750 135A 0.972038 136A 1.004318 137A 1.012241 138A 1.015974 139A 1.047457 140A 1.070935 141A 1.090547 142A 1.094339 143A 1.099819 144A 1.120146 145A 1.130342 146A 1.142332 147A 1.163929 148A 1.165451 149A 1.188955 150A 1.207321 151A 1.214282 152A 1.244536 153A 1.247038 154A 1.256894 155A 1.259741 156A 1.272642 157A 1.284769 158A 1.295840 159A 1.304094 160A 1.320177 161A 1.327958 162A 1.347909 163A 1.361319 164A 1.365897 165A 1.390039 166A 1.398212 167A 1.406825 168A 1.430142 169A 1.435406 170A 1.445306 171A 1.456715 172A 1.482040 173A 1.503297 174A 1.519298 175A 1.525307 176A 1.560739 177A 1.575713 178A 1.603384 179A 1.624006 180A 1.635424 181A 1.653649 182A 1.666750 183A 1.671616 184A 1.696657 185A 1.701627 186A 1.743684 187A 1.748335 188A 1.758830 189A 1.767585 190A 1.792299 191A 1.830192 192A 1.849724 193A 1.853713 194A 1.897377 195A 1.934483 196A 1.939261 197A 1.982941 198A 2.003119 199A 2.009187 200A 2.040817 201A 2.059323 202A 2.066126 203A 2.077874 204A 2.106311 205A 2.125197 206A 2.138698 207A 2.159486 208A 2.186805 209A 2.227294 210A 2.286157 211A 2.339628 212A 2.387183 213A 2.439660 214A 2.532310 215A 2.559736 216A 2.582375 217A 2.671677 218A 2.764489 219A 2.782317 220A 2.824001 221A 2.873596 222A 2.890436 223A 2.942496 224A 2.973760 225A 3.009613 226A 3.030837 227A 3.043152 228A 3.068629 229A 3.105344 230A 3.112007 231A 3.152669 232A 3.167508 233A 3.192219 234A 3.203991 235A 3.228160 236A 3.273725 237A 3.288372 238A 3.307348 239A 3.348889 240A 3.354955 241A 3.371638 242A 3.394516 243A 3.419059 244A 3.427474 245A 3.430803 246A 3.440532 247A 3.456386 248A 3.467465 249A 3.490792 250A 3.496495 251A 3.500406 252A 3.544423 253A 3.560090 254A 3.595310 255A 3.602931 256A 3.630455 257A 3.631705 258A 3.651206 259A 3.662856 260A 3.673176 261A 3.680432 262A 3.696867 263A 3.699627 264A 3.710085 265A 3.724439 266A 3.745395 267A 3.772186 268A 3.776262 269A 3.783590 270A 3.786966 271A 3.813692 272A 3.828178 273A 3.879483 274A 3.888834 275A 3.931641 276A 3.978472 277A 4.002111 278A 4.060843 279A 4.064559 280A 4.075033 281A 4.150225 282A 4.153768 283A 4.179165 284A 4.189319 285A 4.246837 286A 4.247330 287A 4.274538 288A 4.281637 289A 4.313010 290A 4.340390 291A 4.350310 292A 4.353079 293A 4.365197 294A 4.373955 295A 4.405472 296A 4.424133 297A 4.434594 298A 4.451175 299A 4.485700 300A 4.496083 301A 4.518958 302A 4.559823 303A 4.563711 304A 4.579307 305A 4.597446 306A 4.641589 307A 4.678460 308A 4.698647 309A 4.718104 310A 4.745799 311A 4.758935 312A 4.794156 313A 4.853042 314A 4.950885 315A 5.001184 316A 5.010683 317A 5.042524 318A 5.078771 319A 5.104754 320A 5.119448 321A 5.125762 322A 5.132120 323A 5.154040 324A 5.167364 325A 5.180206 326A 5.230458 327A 5.258014 328A 5.298050 329A 5.332143 330A 5.374370 331A 5.397808 332A 5.403426 333A 5.474539 334A 5.509761 335A 5.537205 336A 5.549587 337A 5.587179 338A 5.628343 339A 5.653868 340A 5.692098 341A 5.696763 342A 5.710197 343A 5.746161 344A 5.762036 345A 5.815691 346A 5.886438 347A 5.911757 348A 5.951125 349A 5.962994 350A 5.975049 351A 6.013076 352A 6.022096 353A 6.085471 354A 6.127215 355A 6.156714 356A 6.172784 357A 6.223334 358A 6.241802 359A 6.290244 360A 6.314341 361A 6.456498 362A 6.579313 363A 6.739963 364A 6.873853 365A 6.957324 366A 7.117289 367A 7.193040 368A 7.270365 369A 7.304985 370A 7.459367 371A 24.557776 372A 24.862112 373A 34.169313 374A 34.243467 375A 34.659465 376A 35.408513 377A 35.421805 378A 35.636988 379A 43.760479 380A 118.865145 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51860584666701 => Energetics <= Nuclear Repulsion Energy = 332.1879864214460554 One-Electron Energy = -1509.0869791428417557 Two-Electron Energy = 636.3803868747286288 Total Energy = -540.5186058466670147 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 151.1781 Electronic Dipole Moment: [e a0] X: -30.7036 Y: -82.6754 Z: -156.3159 Dipole Moment: [e a0] X: -0.9992 Y: -2.1929 Z: -5.1379 Total: 5.6749 Dipole Moment: [D] X: -2.5398 Y: -5.5738 Z: -13.0591 Total: 14.4242 *** tstop() called on g1 at Wed Mar 13 13:02:55 2019 Module time: user time = 112.75 seconds = 1.88 minutes system time = 1.12 seconds = 0.02 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 4541.16 seconds = 75.69 minutes system time = 46.85 seconds = 0.78 minutes total time = 1560 seconds = 26.00 minutes *** tstart() called on g1 *** at Wed Mar 13 13:02:55 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5186058466670147 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4574530264581573 [Eh] Opposite-Spin Energy = -1.1962591836893370 [Eh] Correlation Energy = -1.6537122101474944 [Eh] Total Energy = -542.1723180568145608 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1524843421527191 [Eh] SCS Opposite-Spin Energy = -1.4355110204272044 [Eh] SCS Correlation Energy = -1.5879953625799235 [Eh] SCS Total Energy = -542.1066012092469464 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:02:59 2019 Module time: user time = 13.62 seconds = 0.23 minutes system time = 0.42 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4554.78 seconds = 75.91 minutes system time = 47.27 seconds = 0.79 minutes total time = 1564 seconds = 26.07 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.17231805681456) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.049752908967 0.000000000000 0.000000000000 2 -542.172318056815 -76.910794643476 -76.910794643476 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.2 -76.910795 Molecule: Setting geometry variable R to 3.300000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:03:00 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11218 B = 0.00897 C = 0.00873 [cm^-1] Rotational constants: A = 3363.05769 B = 268.88201 C = 261.68578 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7216945155E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061474389632 -3.09706e+01 1.97132e-01 @DF-RHF iter 1: -169.58813422545583 -1.38618e+02 2.11229e-01 @DF-RHF iter 2: -290.09014145673581 -1.20502e+02 1.21639e-01 DIIS @DF-RHF iter 3: -295.14471422023541 -5.05457e+00 2.59783e-02 DIIS @DF-RHF iter 4: -296.66617834250695 -1.52146e+00 6.55499e-03 DIIS @DF-RHF iter 5: -296.72369634647612 -5.75180e-02 1.21375e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72747711696479 -3.78077e-03 2.74311e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72748489597933 -7.77901e-06 9.73591e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72748489608023 -1.00897e-10 5.25236e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.439616 2A -5.288179 3A -5.287888 4A -5.287871 5A -1.981707 6A -1.981614 7A -1.981597 8A -1.981293 9A -1.981292 10A -0.585735 11A -0.107015 12A -0.106971 13A -0.106038 Virtual: 14A 0.199249 15A 0.258437 16A 0.279006 17A 0.331127 18A 0.340917 19A 0.350739 20A 0.401375 21A 0.433606 22A 0.453415 23A 0.503273 24A 0.530800 25A 0.584189 26A 0.611674 27A 0.629418 28A 0.652062 29A 0.682639 30A 0.712639 31A 0.737528 32A 0.780165 33A 0.788727 34A 0.817994 35A 0.836034 36A 0.837140 37A 0.847341 38A 0.872919 39A 0.886349 40A 0.889716 41A 0.892041 42A 0.906427 43A 0.918512 44A 1.026400 45A 1.031176 46A 1.052418 47A 1.090414 48A 1.146086 49A 1.225677 50A 1.239547 51A 1.353924 52A 1.398675 53A 1.628628 54A 1.698263 55A 1.773348 56A 1.828600 57A 1.870258 58A 1.882028 59A 1.910566 60A 1.972812 61A 2.047740 62A 2.064399 63A 2.161027 64A 2.179318 65A 2.194290 66A 2.198023 67A 2.254864 68A 2.285037 69A 2.290764 70A 2.332326 71A 2.337494 72A 2.390777 73A 2.413077 74A 2.443216 75A 2.475891 76A 2.490009 77A 2.510649 78A 2.539297 79A 2.585720 80A 2.698476 81A 2.751425 82A 2.780092 83A 2.831890 84A 2.884215 85A 2.969990 86A 2.973304 87A 3.016461 88A 3.072788 89A 3.085782 90A 3.170408 91A 3.232892 92A 3.248707 93A 3.308707 94A 3.334817 95A 3.375909 96A 3.468339 97A 3.543607 98A 3.552329 99A 3.620746 100A 3.695036 101A 3.996135 102A 4.045454 103A 4.070953 104A 4.125013 105A 4.165092 106A 4.204265 107A 4.271328 108A 4.346704 109A 4.373545 110A 4.412915 111A 4.481917 112A 4.484468 113A 4.503284 114A 4.562807 115A 4.725036 116A 4.889806 117A 4.997389 118A 5.107505 119A 5.152785 120A 5.275649 121A 5.304570 122A 5.527868 123A 5.940251 124A 6.301689 125A 6.329286 126A 6.429431 127A 6.455416 128A 19.442115 129A 19.453273 130A 19.538321 131A 19.604400 132A 19.775643 133A 26.794001 134A 26.940748 135A 27.046816 136A 56.695228 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72748489608023 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2213383238180313 Two-Electron Energy = 228.4938534277377755 Total Energy = -296.7274848960802274 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11218 B = 0.00897 C = 0.00873 [cm^-1] Rotational constants: A = 3363.05769 B = 268.88201 C = 261.68578 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2665223847E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73194835351063 -2.96732e+02 8.67745e-04 @DF-RHF iter 1: -296.74249294774125 -1.05446e-02 1.13687e-04 @DF-RHF iter 2: -296.74343767382089 -9.44726e-04 3.55234e-05 DIIS @DF-RHF iter 3: -296.74356769507210 -1.30021e-04 9.24629e-06 DIIS @DF-RHF iter 4: -296.74357200875596 -4.31368e-06 3.31931e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74357274598196 -7.37226e-07 2.71623e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357274598231 -3.41061e-13 2.52951e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464595 2A -5.312780 3A -5.312779 4A -5.312778 5A -2.006679 6A -2.006678 7A -2.006678 8A -2.006673 9A -2.006673 10A -0.607669 11A -0.126060 12A -0.126055 13A -0.126027 Virtual: 14A 0.135371 15A 0.165892 16A 0.175789 17A 0.176788 18A 0.190153 19A 0.199218 20A 0.212328 21A 0.225789 22A 0.232957 23A 0.257821 24A 0.265729 25A 0.281354 26A 0.295691 27A 0.298036 28A 0.305734 29A 0.322927 30A 0.331697 31A 0.338085 32A 0.343751 33A 0.355390 34A 0.364142 35A 0.370959 36A 0.372750 37A 0.384003 38A 0.395444 39A 0.399267 40A 0.407436 41A 0.409407 42A 0.416758 43A 0.433567 44A 0.435732 45A 0.444643 46A 0.448911 47A 0.459727 48A 0.467398 49A 0.474462 50A 0.484288 51A 0.488186 52A 0.495827 53A 0.514631 54A 0.515967 55A 0.525166 56A 0.530481 57A 0.539915 58A 0.553324 59A 0.557601 60A 0.570048 61A 0.575772 62A 0.581318 63A 0.587884 64A 0.590446 65A 0.600132 66A 0.603956 67A 0.618324 68A 0.618867 69A 0.628265 70A 0.637926 71A 0.661301 72A 0.676481 73A 0.683194 74A 0.689586 75A 0.695465 76A 0.702305 77A 0.709089 78A 0.713894 79A 0.723619 80A 0.729780 81A 0.734308 82A 0.749968 83A 0.774943 84A 0.783013 85A 0.791139 86A 0.801029 87A 0.809658 88A 0.827224 89A 0.834700 90A 0.843128 91A 0.847866 92A 0.865010 93A 0.872537 94A 0.883415 95A 0.904331 96A 0.907722 97A 0.913281 98A 0.920910 99A 0.930994 100A 0.952215 101A 0.961284 102A 0.982322 103A 0.985940 104A 0.994198 105A 1.019565 106A 1.043414 107A 1.050573 108A 1.069907 109A 1.091912 110A 1.115441 111A 1.124749 112A 1.151616 113A 1.163873 114A 1.187558 115A 1.217606 116A 1.260107 117A 1.336927 118A 1.357731 119A 1.378184 120A 1.384134 121A 1.388734 122A 1.393637 123A 1.398061 124A 1.402950 125A 1.414274 126A 1.420212 127A 1.442279 128A 1.462798 129A 1.472248 130A 1.482214 131A 1.497805 132A 1.501836 133A 1.515507 134A 1.520966 135A 1.536590 136A 1.548437 137A 1.556725 138A 1.564997 139A 1.595224 140A 1.617976 141A 1.627902 142A 1.637376 143A 1.651102 144A 1.654498 145A 1.659460 146A 1.671104 147A 1.688041 148A 1.696619 149A 1.702203 150A 1.712587 151A 1.733445 152A 1.740902 153A 1.751237 154A 1.757335 155A 1.768351 156A 1.788208 157A 1.794100 158A 1.798497 159A 1.811801 160A 1.831527 161A 1.855105 162A 1.870764 163A 1.902969 164A 1.905851 165A 1.930380 166A 1.939153 167A 1.968246 168A 1.977614 169A 1.985920 170A 2.014816 171A 2.047453 172A 2.056632 173A 2.065398 174A 2.070766 175A 2.083929 176A 2.134453 177A 2.144147 178A 2.161509 179A 2.178162 180A 2.192763 181A 2.206714 182A 2.238006 183A 2.268593 184A 2.281888 185A 2.286075 186A 2.312058 187A 2.422556 188A 2.452370 189A 2.510142 190A 2.521905 191A 2.544142 192A 2.575821 193A 2.599102 194A 2.631294 195A 2.689600 196A 2.731081 197A 2.739665 198A 2.810144 199A 2.856280 200A 2.916601 201A 2.984366 202A 3.032879 203A 3.176253 204A 3.230663 205A 3.239510 206A 3.357423 207A 3.388159 208A 3.600961 209A 3.636234 210A 3.737308 211A 3.751204 212A 3.751930 213A 3.763946 214A 3.772334 215A 3.776694 216A 3.807047 217A 3.821457 218A 3.828936 219A 3.834100 220A 3.874779 221A 3.943051 222A 3.963181 223A 3.981010 224A 3.991813 225A 4.009336 226A 4.025001 227A 4.050602 228A 4.061820 229A 4.133605 230A 4.142023 231A 4.155108 232A 4.165759 233A 4.188648 234A 4.246447 235A 4.287802 236A 4.307112 237A 4.316938 238A 4.336468 239A 4.359428 240A 4.375654 241A 4.446370 242A 4.448828 243A 4.484703 244A 4.499251 245A 4.513950 246A 4.516851 247A 4.564962 248A 4.609614 249A 4.624239 250A 4.672461 251A 4.706470 252A 4.716386 253A 4.726576 254A 4.735543 255A 4.753461 256A 4.771376 257A 4.792449 258A 4.801285 259A 4.817264 260A 4.822497 261A 4.848378 262A 4.859165 263A 4.872570 264A 4.904780 265A 4.913515 266A 4.930760 267A 4.937275 268A 4.952408 269A 4.963884 270A 4.970129 271A 4.973897 272A 4.979784 273A 4.995759 274A 5.005013 275A 5.008085 276A 5.028997 277A 5.049070 278A 5.053458 279A 5.081896 280A 5.096916 281A 5.112989 282A 5.141140 283A 5.159654 284A 5.165459 285A 5.174506 286A 5.194285 287A 5.233616 288A 5.293424 289A 5.302150 290A 5.319901 291A 5.351836 292A 5.371640 293A 5.385639 294A 5.437489 295A 5.496989 296A 5.528092 297A 5.550155 298A 5.560952 299A 5.615252 300A 5.639123 301A 5.684204 302A 5.749099 303A 5.852814 304A 5.909319 305A 5.932006 306A 5.981077 307A 6.006728 308A 6.033034 309A 6.141990 310A 6.151787 311A 6.263574 312A 6.282701 313A 6.310778 314A 6.397430 315A 6.423891 316A 6.459359 317A 6.530421 318A 6.555116 319A 6.558344 320A 6.599442 321A 6.636234 322A 6.688070 323A 6.692902 324A 6.845233 325A 6.850944 326A 6.857112 327A 6.880405 328A 7.002302 329A 7.053133 330A 7.133642 331A 7.178709 332A 7.205988 333A 7.333523 334A 7.385351 335A 7.406695 336A 7.445440 337A 7.465082 338A 7.511076 339A 7.531357 340A 7.569338 341A 7.649580 342A 7.679536 343A 7.701522 344A 7.755059 345A 7.851048 346A 7.929987 347A 7.957435 348A 7.998880 349A 8.025822 350A 8.128953 351A 8.180321 352A 8.251909 353A 8.407510 354A 8.449466 355A 8.767138 356A 8.807306 357A 8.904398 358A 8.932021 359A 9.013664 360A 9.516958 361A 9.538858 362A 9.594809 363A 9.658282 364A 9.903123 365A 9.914660 366A 11.544110 367A 11.758052 368A 15.027023 369A 15.085975 370A 15.424851 371A 35.524510 372A 35.535909 373A 35.731013 374A 43.868441 375A 67.459875 376A 67.630446 377A 94.788193 378A 94.873707 379A 95.305268 380A 118.982772 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357274598231 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429030124155588 Two-Electron Energy = 227.8993302664332532 Total Energy = -296.7435727459823056 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 155.9024 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -162.1391 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -6.2366 Total: 7.1188 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -15.8520 Total: 18.0943 *** tstop() called on g1 at Wed Mar 13 13:03:28 2019 Module time: user time = 89.75 seconds = 1.50 minutes system time = 0.57 seconds = 0.01 minutes total time = 28 seconds = 0.47 minutes Total time: user time = 4644.92 seconds = 77.42 minutes system time = 47.84 seconds = 0.80 minutes total time = 1593 seconds = 26.55 minutes *** tstart() called on g1 *** at Wed Mar 13 13:03:28 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435727459823056 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2125487964163760 [Eh] Opposite-Spin Energy = -0.3828385556703063 [Eh] Correlation Energy = -0.5953873520866824 [Eh] Total Energy = -297.3389600980689806 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0708495988054587 [Eh] SCS Opposite-Spin Energy = -0.4594062668043675 [Eh] SCS Correlation Energy = -0.5302558656098262 [Eh] SCS Total Energy = -297.2738286115921369 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:03:32 2019 Module time: user time = 9.86 seconds = 0.16 minutes system time = 0.30 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4654.78 seconds = 77.58 minutes system time = 48.14 seconds = 0.80 minutes total time = 1597 seconds = 26.62 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33896009806898) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:03:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11218 B = 0.00897 C = 0.00873 [cm^-1] Rotational constants: A = 3363.05769 B = 268.88201 C = 261.68578 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7216945155E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09124925090765 -2.41091e+02 6.44867e-02 @DF-RHF iter 1: -243.23003117196029 -2.13878e+00 8.12784e-03 @DF-RHF iter 2: -243.36149688736481 -1.31466e-01 3.34002e-03 DIIS @DF-RHF iter 3: -243.38546982344116 -2.39729e-02 7.94429e-04 DIIS @DF-RHF iter 4: -243.38774000764124 -2.27018e-03 1.98366e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38791524704581 -1.75239e-04 6.37375e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38791524883976 -1.79395e-09 3.55802e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794322 2A -15.792930 3A -15.792608 4A -11.601570 5A -11.447758 6A -1.525966 7A -1.390308 8A -1.376252 9A -1.136435 10A -1.038298 11A -0.980449 12A -0.941198 13A -0.865620 14A -0.862100 15A -0.828288 16A -0.801681 17A -0.747057 18A -0.728148 19A -0.624193 20A -0.594745 Virtual: 21A -0.020071 22A 0.005158 23A 0.021086 24A 0.025877 25A 0.045860 26A 0.059908 27A 0.080504 28A 0.108164 29A 0.116030 30A 0.119816 31A 0.143729 32A 0.151511 33A 0.157864 34A 0.185300 35A 0.265239 36A 0.317777 37A 0.325058 38A 0.374532 39A 0.478435 40A 0.497178 41A 0.519165 42A 0.545163 43A 0.559342 44A 0.564399 45A 0.606595 46A 0.696603 47A 0.701473 48A 0.722969 49A 0.723749 50A 0.742267 51A 0.773401 52A 0.786605 53A 0.801739 54A 0.827534 55A 0.854053 56A 0.879012 57A 0.886172 58A 0.903579 59A 0.931973 60A 0.940057 61A 0.956138 62A 0.958721 63A 0.961481 64A 1.017071 65A 1.019281 66A 1.068646 67A 1.084599 68A 1.113324 69A 1.122096 70A 1.217303 71A 1.222801 72A 1.226392 73A 1.290010 74A 1.296819 75A 1.300778 76A 1.379655 77A 1.397474 78A 1.433765 79A 1.456441 80A 1.515585 81A 1.618149 82A 1.667972 83A 1.745488 84A 1.786044 85A 1.854620 86A 1.885579 87A 1.895704 88A 1.927655 89A 1.949605 90A 1.957997 91A 1.980132 92A 2.005658 93A 2.022711 94A 2.069068 95A 2.097603 96A 2.108098 97A 2.168039 98A 2.269316 99A 2.333560 100A 2.417707 101A 2.423483 102A 2.433901 103A 2.503250 104A 2.561258 105A 2.600879 106A 2.630623 107A 2.652292 108A 2.685867 109A 2.777928 110A 2.801342 111A 2.927088 112A 2.972554 113A 3.067801 114A 3.115359 115A 3.141183 116A 3.167278 117A 3.188487 118A 3.257488 119A 3.338876 120A 3.385759 121A 3.419141 122A 3.809527 123A 3.874594 124A 7.716505 125A 7.721876 126A 7.767823 127A 9.169729 128A 10.141263 129A 10.141750 130A 10.150433 131A 10.158528 132A 10.193297 133A 53.955475 134A 53.978017 135A 54.181470 136A 128.403287 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38791524883976 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9220408666345747 Two-Electron Energy = 266.0910937334674600 Total Energy = -243.3879152488397608 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11218 B = 0.00897 C = 0.00873 [cm^-1] Rotational constants: A = 3363.05769 B = 268.88201 C = 261.68578 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2665223847E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52232280254037 -2.43522e+02 9.86401e-03 @DF-RHF iter 1: -243.66297934574516 -1.40657e-01 3.16257e-04 @DF-RHF iter 2: -243.66388287272733 -9.03527e-04 5.57780e-05 DIIS @DF-RHF iter 3: -243.66394344326721 -6.05705e-05 2.05906e-05 DIIS @DF-RHF iter 4: -243.66395258660535 -9.14334e-06 5.05013e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66395348801967 -9.01414e-07 1.04229e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66395348801976 -8.52651e-14 4.11481e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789532 2A -15.789444 3A -15.787227 4A -11.595777 5A -11.440131 6A -1.535232 7A -1.400491 8A -1.387170 9A -1.142993 10A -1.042022 11A -0.976989 12A -0.938368 13A -0.861726 14A -0.858999 15A -0.826260 16A -0.797614 17A -0.745565 18A -0.727201 19A -0.622301 20A -0.592882 Virtual: 21A -0.082394 22A -0.062427 23A -0.058995 24A -0.046604 25A -0.029120 26A -0.026574 27A -0.020234 28A -0.012696 29A -0.007151 30A -0.005669 31A 0.011108 32A 0.034827 33A 0.039007 34A 0.047089 35A 0.053118 36A 0.058371 37A 0.070156 38A 0.071389 39A 0.086076 40A 0.088466 41A 0.095566 42A 0.099702 43A 0.107018 44A 0.115464 45A 0.119488 46A 0.127524 47A 0.135831 48A 0.149837 49A 0.153332 50A 0.162479 51A 0.167489 52A 0.173901 53A 0.176464 54A 0.185804 55A 0.191785 56A 0.197061 57A 0.201241 58A 0.207479 59A 0.211261 60A 0.220788 61A 0.227360 62A 0.238223 63A 0.239899 64A 0.258895 65A 0.260542 66A 0.278071 67A 0.279066 68A 0.286722 69A 0.291985 70A 0.294568 71A 0.298862 72A 0.313837 73A 0.318690 74A 0.325455 75A 0.330733 76A 0.334950 77A 0.340805 78A 0.346652 79A 0.362278 80A 0.373059 81A 0.377540 82A 0.387005 83A 0.398943 84A 0.400099 85A 0.409763 86A 0.419440 87A 0.432495 88A 0.436097 89A 0.437273 90A 0.450981 91A 0.457192 92A 0.468987 93A 0.479794 94A 0.490749 95A 0.514982 96A 0.518630 97A 0.533218 98A 0.547751 99A 0.551748 100A 0.567507 101A 0.569307 102A 0.588297 103A 0.601368 104A 0.611077 105A 0.619755 106A 0.625690 107A 0.638100 108A 0.648448 109A 0.664305 110A 0.680679 111A 0.684663 112A 0.692028 113A 0.699012 114A 0.719720 115A 0.722273 116A 0.735327 117A 0.761484 118A 0.773420 119A 0.780684 120A 0.787715 121A 0.799171 122A 0.814924 123A 0.817258 124A 0.829564 125A 0.853369 126A 0.859159 127A 0.881289 128A 0.897724 129A 0.919974 130A 0.941440 131A 0.949828 132A 0.964395 133A 0.975135 134A 0.988663 135A 1.009198 136A 1.020342 137A 1.033609 138A 1.050047 139A 1.070132 140A 1.085241 141A 1.095563 142A 1.127382 143A 1.136652 144A 1.142288 145A 1.149143 146A 1.184314 147A 1.193759 148A 1.200644 149A 1.220913 150A 1.239374 151A 1.253777 152A 1.269984 153A 1.291265 154A 1.301068 155A 1.324701 156A 1.347803 157A 1.374122 158A 1.378228 159A 1.387917 160A 1.429177 161A 1.452960 162A 1.461975 163A 1.494824 164A 1.513330 165A 1.522513 166A 1.554234 167A 1.571493 168A 1.600155 169A 1.621612 170A 1.638595 171A 1.641892 172A 1.666448 173A 1.690827 174A 1.728105 175A 1.732818 176A 1.817016 177A 1.851348 178A 1.857141 179A 1.860499 180A 1.865977 181A 1.869743 182A 1.878053 183A 1.903411 184A 1.914044 185A 1.926697 186A 1.939672 187A 1.956655 188A 1.962843 189A 1.968761 190A 1.983623 191A 2.011528 192A 2.023923 193A 2.062287 194A 2.074836 195A 2.114118 196A 2.182985 197A 2.198935 198A 2.211299 199A 2.215992 200A 2.257427 201A 2.265017 202A 2.288484 203A 2.317833 204A 2.351529 205A 2.426369 206A 2.429828 207A 2.445983 208A 2.539785 209A 2.637502 210A 2.652168 211A 2.689434 212A 2.737003 213A 2.760967 214A 2.817374 215A 2.836291 216A 2.884593 217A 2.901527 218A 2.922228 219A 2.943970 220A 2.977850 221A 2.995943 222A 3.020829 223A 3.034810 224A 3.059603 225A 3.069247 226A 3.093709 227A 3.149059 228A 3.165253 229A 3.177020 230A 3.213712 231A 3.223308 232A 3.234946 233A 3.263276 234A 3.289266 235A 3.292927 236A 3.295646 237A 3.306606 238A 3.316690 239A 3.338456 240A 3.357093 241A 3.363264 242A 3.371285 243A 3.417887 244A 3.430581 245A 3.466769 246A 3.489440 247A 3.535816 248A 3.550602 249A 3.568852 250A 3.589935 251A 3.611927 252A 3.637196 253A 3.646575 254A 3.659760 255A 3.669735 256A 3.694573 257A 3.743245 258A 3.751986 259A 3.801863 260A 3.842821 261A 3.878773 262A 3.921638 263A 3.933397 264A 3.944572 265A 3.991160 266A 4.027166 267A 4.043877 268A 4.052988 269A 4.081776 270A 4.105307 271A 4.139260 272A 4.142737 273A 4.179879 274A 4.203339 275A 4.211593 276A 4.223783 277A 4.226731 278A 4.237389 279A 4.240313 280A 4.262445 281A 4.294127 282A 4.297093 283A 4.310284 284A 4.353539 285A 4.363837 286A 4.390905 287A 4.430657 288A 4.433521 289A 4.460540 290A 4.470298 291A 4.508901 292A 4.540823 293A 4.567357 294A 4.584313 295A 4.613847 296A 4.629958 297A 4.673991 298A 4.713752 299A 4.824300 300A 4.870293 301A 4.917769 302A 4.946648 303A 4.953192 304A 4.971528 305A 4.986198 306A 4.995759 307A 5.019494 308A 5.031826 309A 5.044647 310A 5.080564 311A 5.118243 312A 5.161514 313A 5.205301 314A 5.243441 315A 5.272463 316A 5.273127 317A 5.335450 318A 5.384999 319A 5.398039 320A 5.413066 321A 5.458682 322A 5.497500 323A 5.518262 324A 5.559842 325A 5.573111 326A 5.578630 327A 5.613335 328A 5.638462 329A 5.681237 330A 5.745526 331A 5.779329 332A 5.812743 333A 5.825318 334A 5.852778 335A 5.879801 336A 5.886809 337A 5.941765 338A 5.988592 339A 6.013415 340A 6.033904 341A 6.085478 342A 6.109785 343A 6.154476 344A 6.174255 345A 6.317158 346A 6.443452 347A 6.601120 348A 6.736822 349A 6.816006 350A 6.974227 351A 7.050934 352A 7.132124 353A 7.162419 354A 7.318907 355A 10.048491 356A 10.059403 357A 10.076128 358A 10.076365 359A 10.088319 360A 10.094055 361A 10.115443 362A 10.116638 363A 10.130036 364A 10.350416 365A 12.568705 366A 12.573199 367A 12.628601 368A 12.638751 369A 12.660761 370A 17.026794 371A 24.416811 372A 24.745159 373A 34.029457 374A 34.098524 375A 34.518563 376A 84.038376 377A 84.051680 378A 84.276536 379A 88.234010 380A 288.993327 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66395348801976 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4981198791150518 Two-Electron Energy = 266.3911345067679122 Total Energy = -243.6639534880197857 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: 0.0001 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: 0.0001 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4294 Z: 0.0003 Total: 1.4296 *** tstop() called on g1 at Wed Mar 13 13:04:10 2019 Module time: user time = 103.32 seconds = 1.72 minutes system time = 0.78 seconds = 0.01 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 4758.11 seconds = 79.30 minutes system time = 48.92 seconds = 0.82 minutes total time = 1635 seconds = 27.25 minutes *** tstart() called on g1 *** at Wed Mar 13 13:04:10 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639534880197573 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393579459959728 [Eh] Opposite-Spin Energy = -0.8069963015793751 [Eh] Correlation Energy = -1.0463542475753478 [Eh] Total Energy = -244.7103077355951086 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797859819986576 [Eh] SCS Opposite-Spin Energy = -0.9683955618952500 [Eh] SCS Correlation Energy = -1.0481815438939075 [Eh] SCS Total Energy = -244.7121350319136752 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:04:14 2019 Module time: user time = 10.88 seconds = 0.18 minutes system time = 0.38 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4768.99 seconds = 79.48 minutes system time = 49.30 seconds = 0.82 minutes total time = 1639 seconds = 27.32 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71030773559511) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:04:14 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11218 B = 0.00897 C = 0.00873 [cm^-1] Rotational constants: A = 3363.05769 B = 268.88201 C = 261.68578 [MHz] Nuclear repulsion = 329.087148936544963 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7216945155E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.42030679411721 -2.88420e+02 2.01279e-01 @DF-RHF iter 1: -430.08257046586647 -1.41662e+02 1.93644e-01 @DF-RHF iter 2: -436.96039136550036 -6.87782e+00 1.64139e-01 DIIS @DF-RHF iter 3: -501.72726133211671 -6.47669e+01 1.02910e-01 DIIS @DF-RHF iter 4: -458.70651626580946 4.30207e+01 8.61888e-02 DIIS @DF-RHF iter 5: -518.54449811846814 -5.98380e+01 5.83927e-02 DIIS @DF-RHF iter 6: -537.50359494602685 -1.89591e+01 2.82049e-02 DIIS @DF-RHF iter 7: -539.71729330670701 -2.21370e+00 1.33810e-02 DIIS @DF-RHF iter 8: -540.16615028927151 -4.48857e-01 3.69709e-03 DIIS @DF-RHF iter 9: -540.22249882469737 -5.63485e-02 1.03343e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22819632941992 -5.69750e-03 4.29761e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22820437294536 -8.04353e-06 5.57028e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22820437297537 -3.00133e-11 2.84254e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.659477 2A -15.658674 3A -15.641418 4A -11.461528 5A -11.334143 6A -7.561764 7A -5.410321 8A -5.410094 9A -5.410080 10A -2.103933 11A -2.103865 12A -2.103851 13A -2.103636 14A -2.103635 15A -1.386014 16A -1.254910 17A -1.233411 18A -1.012532 19A -0.904465 20A -0.842665 21A -0.801399 22A -0.731821 23A -0.719648 24A -0.715461 25A -0.693686 26A -0.674635 27A -0.618627 28A -0.613810 29A -0.484029 30A -0.459948 31A -0.231618 32A -0.230961 33A -0.229207 Virtual: 34A 0.113705 35A 0.141208 36A 0.147305 37A 0.153258 38A 0.183028 39A 0.200126 40A 0.223575 41A 0.230374 42A 0.241177 43A 0.301601 44A 0.372237 45A 0.448822 46A 0.457123 47A 0.498586 48A 0.545962 49A 0.592692 50A 0.622780 51A 0.642181 52A 0.656499 53A 0.668909 54A 0.678918 55A 0.693193 56A 0.711661 57A 0.722167 58A 0.731253 59A 0.762972 60A 0.763618 61A 0.771423 62A 0.773454 63A 0.812906 64A 0.818766 65A 0.838530 66A 0.851434 67A 0.857337 68A 0.901527 69A 0.912551 70A 0.927336 71A 0.971716 72A 0.993888 73A 1.017077 74A 1.059942 75A 1.065018 76A 1.106163 77A 1.142427 78A 1.251192 79A 1.286204 80A 1.340428 81A 1.349358 82A 1.424123 83A 1.430617 84A 1.445960 85A 1.519127 86A 1.535779 87A 1.565351 88A 1.592526 89A 1.636199 90A 1.728368 91A 1.792476 92A 1.876512 93A 1.925752 94A 1.976060 95A 2.006177 96A 2.025501 97A 2.055844 98A 2.083120 99A 2.095162 100A 2.109016 101A 2.141146 102A 2.155159 103A 2.191894 104A 2.229461 105A 2.243086 106A 2.296225 107A 2.400844 108A 2.455404 109A 2.541500 110A 2.562658 111A 2.564834 112A 2.629398 113A 2.691248 114A 2.740647 115A 2.763672 116A 2.793446 117A 2.825424 118A 2.907811 119A 2.918904 120A 3.060210 121A 3.113012 122A 3.188760 123A 3.235417 124A 3.262728 125A 3.304189 126A 3.331753 127A 3.392949 128A 3.482587 129A 3.524752 130A 3.550512 131A 3.948743 132A 4.013121 133A 19.319923 134A 19.332686 135A 19.447585 136A 56.573117 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22820437297537 => Energetics <= Nuclear Repulsion Energy = 329.0871489365449634 One-Electron Energy = -1502.8201793279167759 Two-Electron Energy = 633.5048260183964430 Total Energy = -540.2282043729753696 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11218 B = 0.00897 C = 0.00873 [cm^-1] Rotational constants: A = 3363.05769 B = 268.88201 C = 261.68578 [MHz] Nuclear repulsion = 329.087148936544963 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2665223847E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36715161744235 -5.40367e+02 1.00531e-02 @DF-RHF iter 1: -540.51834189846159 -1.51190e-01 3.35042e-04 @DF-RHF iter 2: -540.51999657390058 -1.65468e-03 6.64472e-05 DIIS @DF-RHF iter 3: -540.52013878493301 -1.42211e-04 2.75520e-05 DIIS @DF-RHF iter 4: -540.52015899229752 -2.02074e-05 8.19933e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.52016241225533 -3.41996e-06 6.43225e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.52016241225624 -9.09495e-13 6.37028e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.656306 2A -15.655382 3A -15.638424 4A -11.456792 5A -11.325782 6A -7.584725 7A -5.433058 8A -5.433026 9A -5.432747 10A -2.127123 11A -2.127122 12A -2.126806 13A -2.126775 14A -2.126710 15A -1.396474 16A -1.265976 17A -1.245523 18A -1.019202 19A -0.908652 20A -0.840270 21A -0.799307 22A -0.734305 23A -0.728870 24A -0.717515 25A -0.693956 26A -0.670436 27A -0.617162 28A -0.611942 29A -0.483255 30A -0.458955 31A -0.250200 32A -0.249080 33A -0.247811 Virtual: 34A 0.031184 35A 0.053193 36A 0.057482 37A 0.080649 38A 0.089304 39A 0.093204 40A 0.100732 41A 0.103231 42A 0.109081 43A 0.120668 44A 0.141122 45A 0.145494 46A 0.151207 47A 0.159765 48A 0.165568 49A 0.187958 50A 0.195257 51A 0.203617 52A 0.212260 53A 0.220240 54A 0.231398 55A 0.235266 56A 0.241942 57A 0.255112 58A 0.267248 59A 0.269158 60A 0.273463 61A 0.282793 62A 0.288804 63A 0.296652 64A 0.299370 65A 0.304234 66A 0.311054 67A 0.315478 68A 0.317359 69A 0.326010 70A 0.336052 71A 0.341269 72A 0.343723 73A 0.355715 74A 0.366384 75A 0.367224 76A 0.374264 77A 0.394237 78A 0.400492 79A 0.404555 80A 0.410044 81A 0.415357 82A 0.425830 83A 0.428952 84A 0.439737 85A 0.443753 86A 0.447155 87A 0.460271 88A 0.464192 89A 0.468732 90A 0.474867 91A 0.484305 92A 0.496747 93A 0.505324 94A 0.511015 95A 0.516895 96A 0.529398 97A 0.537115 98A 0.541569 99A 0.552702 100A 0.556894 101A 0.560051 102A 0.579008 103A 0.579404 104A 0.589904 105A 0.602073 106A 0.604357 107A 0.620370 108A 0.622852 109A 0.631999 110A 0.647480 111A 0.655796 112A 0.664833 113A 0.691846 114A 0.693623 115A 0.709720 116A 0.717969 117A 0.726779 118A 0.742502 119A 0.759418 120A 0.761436 121A 0.777930 122A 0.809028 123A 0.833387 124A 0.837637 125A 0.850550 126A 0.881310 127A 0.885722 128A 0.894093 129A 0.895378 130A 0.906321 131A 0.923129 132A 0.939043 133A 0.954900 134A 0.961481 135A 0.967682 136A 0.998216 137A 1.010471 138A 1.014462 139A 1.045422 140A 1.068404 141A 1.089073 142A 1.092198 143A 1.095198 144A 1.118709 145A 1.129898 146A 1.142681 147A 1.161156 148A 1.165307 149A 1.188009 150A 1.203548 151A 1.208687 152A 1.244412 153A 1.247158 154A 1.253588 155A 1.258568 156A 1.272040 157A 1.277954 158A 1.283393 159A 1.300404 160A 1.314364 161A 1.325458 162A 1.345836 163A 1.353957 164A 1.361783 165A 1.386427 166A 1.397329 167A 1.404084 168A 1.420989 169A 1.429651 170A 1.437850 171A 1.448273 172A 1.478790 173A 1.499954 174A 1.514229 175A 1.519061 176A 1.558671 177A 1.571312 178A 1.599437 179A 1.618446 180A 1.629464 181A 1.649919 182A 1.659526 183A 1.665756 184A 1.692753 185A 1.698026 186A 1.739648 187A 1.744960 188A 1.756054 189A 1.764737 190A 1.789162 191A 1.827516 192A 1.845880 193A 1.850547 194A 1.891071 195A 1.932964 196A 1.937278 197A 1.977154 198A 1.999395 199A 2.004053 200A 2.029099 201A 2.053812 202A 2.062894 203A 2.070816 204A 2.100934 205A 2.122481 206A 2.136280 207A 2.153146 208A 2.183662 209A 2.221660 210A 2.271819 211A 2.335667 212A 2.383088 213A 2.436127 214A 2.526495 215A 2.556771 216A 2.579577 217A 2.669013 218A 2.762021 219A 2.775208 220A 2.816558 221A 2.868498 222A 2.886242 223A 2.939562 224A 2.970758 225A 3.007381 226A 3.027528 227A 3.040919 228A 3.066170 229A 3.103060 230A 3.110348 231A 3.149211 232A 3.164558 233A 3.189540 234A 3.201358 235A 3.224094 236A 3.271248 237A 3.285985 238A 3.303921 239A 3.346211 240A 3.350782 241A 3.369303 242A 3.392454 243A 3.416553 244A 3.425583 245A 3.429081 246A 3.438233 247A 3.453649 248A 3.463966 249A 3.487688 250A 3.494191 251A 3.496210 252A 3.542377 253A 3.557558 254A 3.593369 255A 3.601477 256A 3.630999 257A 3.632002 258A 3.648245 259A 3.655502 260A 3.662453 261A 3.676601 262A 3.691566 263A 3.693387 264A 3.703686 265A 3.719222 266A 3.738534 267A 3.769061 268A 3.772475 269A 3.780669 270A 3.781391 271A 3.809208 272A 3.825163 273A 3.875859 274A 3.884711 275A 3.929123 276A 3.975146 277A 3.999995 278A 4.057456 279A 4.061236 280A 4.072323 281A 4.139590 282A 4.151060 283A 4.176707 284A 4.185714 285A 4.233389 286A 4.241361 287A 4.270698 288A 4.277024 289A 4.309497 290A 4.338077 291A 4.348507 292A 4.350559 293A 4.361039 294A 4.371006 295A 4.398161 296A 4.419472 297A 4.428661 298A 4.448336 299A 4.482945 300A 4.492387 301A 4.516460 302A 4.557528 303A 4.561474 304A 4.577451 305A 4.594664 306A 4.639111 307A 4.674637 308A 4.696061 309A 4.714950 310A 4.743120 311A 4.756614 312A 4.792353 313A 4.850456 314A 4.948417 315A 4.990415 316A 5.001902 317A 5.040176 318A 5.075818 319A 5.100376 320A 5.116143 321A 5.122421 322A 5.129019 323A 5.151563 324A 5.164265 325A 5.177382 326A 5.226764 327A 5.253979 328A 5.295181 329A 5.329976 330A 5.372075 331A 5.395656 332A 5.401027 333A 5.471374 334A 5.507728 335A 5.534016 336A 5.547012 337A 5.585186 338A 5.626153 339A 5.651131 340A 5.689635 341A 5.694052 342A 5.707063 343A 5.743945 344A 5.759871 345A 5.812806 346A 5.883714 347A 5.909393 348A 5.948310 349A 5.959468 350A 5.973009 351A 6.010898 352A 6.016942 353A 6.082533 354A 6.124037 355A 6.154119 356A 6.170047 357A 6.220911 358A 6.239405 359A 6.287358 360A 6.311863 361A 6.453788 362A 6.576856 363A 6.737471 364A 6.871348 365A 6.954601 366A 7.114156 367A 7.189997 368A 7.267553 369A 7.301363 370A 7.456843 371A 24.555090 372A 24.860232 373A 34.165312 374A 34.239581 375A 34.656629 376A 35.404546 377A 35.415833 378A 35.610841 379A 43.748269 380A 118.862857 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.52016241225624 => Energetics <= Nuclear Repulsion Energy = 329.0871489365449634 One-Electron Energy = -1502.8352828832514660 Two-Electron Energy = 633.2279715344502620 Total Energy = -540.5201624122562407 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 155.9024 Electronic Dipole Moment: [e a0] X: -30.7086 Y: -82.6883 Z: -161.2197 Dipole Moment: [e a0] X: -1.0043 Y: -2.2058 Z: -5.3173 Total: 5.8436 Dipole Moment: [D] X: -2.5526 Y: -5.6066 Z: -13.5152 Total: 14.8529 *** tstop() called on g1 at Wed Mar 13 13:04:50 2019 Module time: user time = 114.29 seconds = 1.90 minutes system time = 1.12 seconds = 0.02 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 4883.29 seconds = 81.39 minutes system time = 50.42 seconds = 0.84 minutes total time = 1675 seconds = 27.92 minutes *** tstart() called on g1 *** at Wed Mar 13 13:04:50 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5201624122562407 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4566542385795286 [Eh] Opposite-Spin Energy = -1.1951656289467518 [Eh] Correlation Energy = -1.6518198675262803 [Eh] Total Energy = -542.1719822797824690 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1522180795265095 [Eh] SCS Opposite-Spin Energy = -1.4341987547361021 [Eh] SCS Correlation Energy = -1.5864168342626117 [Eh] SCS Total Energy = -542.1065792465188906 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:05:00 2019 Module time: user time = 13.73 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 4897.02 seconds = 81.62 minutes system time = 50.85 seconds = 0.85 minutes total time = 1685 seconds = 28.08 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.17198227978247) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.049267833664 0.000000000000 0.000000000000 2 -542.171982279782 -77.004480726521 -77.004480726521 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.3 -77.004481 Molecule: Setting geometry variable R to 3.400000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:05:00 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11121 B = 0.00859 C = 0.00836 [cm^-1] Rotational constants: A = 3333.87261 B = 257.39604 C = 250.67069 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7297355334E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061564080898 -3.09706e+01 1.96061e-01 @DF-RHF iter 1: -168.94740945416925 -1.37977e+02 2.11071e-01 @DF-RHF iter 2: -290.10037183060365 -1.21153e+02 1.21679e-01 DIIS @DF-RHF iter 3: -295.14197383075498 -5.04160e+00 2.60081e-02 DIIS @DF-RHF iter 4: -296.66642513834796 -1.52445e+00 6.45592e-03 DIIS @DF-RHF iter 5: -296.72352641370401 -5.71013e-02 1.21805e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72731325105252 -3.78684e-03 2.74078e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72732099569453 -7.74464e-06 9.70247e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72732099579378 -9.92486e-11 4.90905e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.439201 2A -5.287760 3A -5.287477 4A -5.287460 5A -1.981287 6A -1.981197 7A -1.981180 8A -1.980884 9A -1.980883 10A -0.585409 11A -0.106726 12A -0.106682 13A -0.105767 Virtual: 14A 0.197521 15A 0.255911 16A 0.276242 17A 0.329295 18A 0.339038 19A 0.348785 20A 0.399069 21A 0.431879 22A 0.451161 23A 0.501321 24A 0.526436 25A 0.582880 26A 0.609306 27A 0.627623 28A 0.650014 29A 0.679372 30A 0.710391 31A 0.737257 32A 0.775933 33A 0.788866 34A 0.815962 35A 0.834656 36A 0.839749 37A 0.849174 38A 0.871783 39A 0.884947 40A 0.888562 41A 0.890435 42A 0.902332 43A 0.913425 44A 1.010419 45A 1.027478 46A 1.047577 47A 1.080930 48A 1.135011 49A 1.219743 50A 1.234765 51A 1.350885 52A 1.395768 53A 1.627203 54A 1.696187 55A 1.771175 56A 1.823822 57A 1.867446 58A 1.876141 59A 1.904811 60A 1.969073 61A 2.046125 62A 2.061083 63A 2.158745 64A 2.176083 65A 2.189530 66A 2.195691 67A 2.253385 68A 2.283770 69A 2.288763 70A 2.329506 71A 2.333588 72A 2.387393 73A 2.409369 74A 2.440991 75A 2.472630 76A 2.485661 77A 2.507680 78A 2.536857 79A 2.581073 80A 2.695216 81A 2.748793 82A 2.776313 83A 2.828910 84A 2.873730 85A 2.965611 86A 2.969680 87A 3.008683 88A 3.067688 89A 3.079809 90A 3.166723 91A 3.230407 92A 3.245656 93A 3.302428 94A 3.332023 95A 3.372241 96A 3.465716 97A 3.541256 98A 3.550694 99A 3.617499 100A 3.692230 101A 3.993390 102A 4.042087 103A 4.066945 104A 4.121204 105A 4.161891 106A 4.201041 107A 4.261321 108A 4.341196 109A 4.370161 110A 4.407342 111A 4.477550 112A 4.481231 113A 4.499570 114A 4.558514 115A 4.721527 116A 4.885439 117A 4.992340 118A 5.104126 119A 5.148894 120A 5.274189 121A 5.302934 122A 5.524452 123A 5.937110 124A 6.298772 125A 6.325117 126A 6.425429 127A 6.451658 128A 19.439984 129A 19.451134 130A 19.533406 131A 19.596225 132A 19.773227 133A 26.790476 134A 26.936984 135A 27.041634 136A 56.687976 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72732099579378 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2308127693183906 Two-Electron Energy = 228.5034917735246438 Total Energy = -296.7273209957937752 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11121 B = 0.00859 C = 0.00836 [cm^-1] Rotational constants: A = 3333.87261 B = 257.39604 C = 250.67069 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2662707640E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73178178564916 -2.96732e+02 8.74970e-04 @DF-RHF iter 1: -296.74248656739383 -1.07048e-02 1.14491e-04 @DF-RHF iter 2: -296.74343843534092 -9.51868e-04 3.55895e-05 DIIS @DF-RHF iter 3: -296.74356861339072 -1.30178e-04 9.03196e-06 DIIS @DF-RHF iter 4: -296.74357279275011 -4.17936e-06 3.26031e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74357349971768 -7.06968e-07 2.59241e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357349971780 -1.13687e-13 2.44388e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464594 2A -5.312779 3A -5.312778 4A -5.312777 5A -2.006679 6A -2.006678 7A -2.006677 8A -2.006672 9A -2.006672 10A -0.607670 11A -0.126062 12A -0.126057 13A -0.126028 Virtual: 14A 0.134402 15A 0.164952 16A 0.176178 17A 0.176960 18A 0.189966 19A 0.198438 20A 0.211116 21A 0.224514 22A 0.231606 23A 0.256611 24A 0.264148 25A 0.280313 26A 0.294695 27A 0.296735 28A 0.304314 29A 0.321114 30A 0.330549 31A 0.336589 32A 0.342110 33A 0.353451 34A 0.362920 35A 0.368375 36A 0.370839 37A 0.382260 38A 0.393435 39A 0.397377 40A 0.406110 41A 0.408826 42A 0.416154 43A 0.431762 44A 0.433265 45A 0.443780 46A 0.447196 47A 0.457942 48A 0.465644 49A 0.472603 50A 0.482573 51A 0.486598 52A 0.493631 53A 0.512753 54A 0.513605 55A 0.524358 56A 0.528065 57A 0.538343 58A 0.550944 59A 0.556155 60A 0.568857 61A 0.574031 62A 0.579201 63A 0.586188 64A 0.588667 65A 0.597555 66A 0.601756 67A 0.616753 68A 0.617537 69A 0.625307 70A 0.635165 71A 0.659897 72A 0.674656 73A 0.680555 74A 0.687777 75A 0.694181 76A 0.701476 77A 0.708068 78A 0.713486 79A 0.722298 80A 0.727471 81A 0.733113 82A 0.746775 83A 0.769008 84A 0.780024 85A 0.786367 86A 0.798503 87A 0.806231 88A 0.823728 89A 0.830957 90A 0.840015 91A 0.844640 92A 0.860904 93A 0.869039 94A 0.879437 95A 0.899878 96A 0.903999 97A 0.909874 98A 0.916929 99A 0.926531 100A 0.948000 101A 0.957447 102A 0.978689 103A 0.981522 104A 0.991105 105A 1.015548 106A 1.040053 107A 1.047883 108A 1.066765 109A 1.086394 110A 1.113302 111A 1.122040 112A 1.148849 113A 1.160348 114A 1.180430 115A 1.215421 116A 1.258308 117A 1.336025 118A 1.357208 119A 1.377267 120A 1.385173 121A 1.388237 122A 1.391446 123A 1.397756 124A 1.401594 125A 1.411263 126A 1.418492 127A 1.440062 128A 1.456561 129A 1.465270 130A 1.479215 131A 1.495122 132A 1.498521 133A 1.509003 134A 1.517000 135A 1.531641 136A 1.543469 137A 1.552629 138A 1.557474 139A 1.591398 140A 1.614223 141A 1.621104 142A 1.630663 143A 1.647983 144A 1.651437 145A 1.654396 146A 1.663716 147A 1.683891 148A 1.692774 149A 1.697168 150A 1.709227 151A 1.731490 152A 1.737219 153A 1.746879 154A 1.754213 155A 1.762731 156A 1.780583 157A 1.783336 158A 1.793642 159A 1.807046 160A 1.825159 161A 1.851840 162A 1.866496 163A 1.898499 164A 1.902498 165A 1.924568 166A 1.935115 167A 1.959438 168A 1.974519 169A 1.980819 170A 2.000582 171A 2.042834 172A 2.052687 173A 2.060750 174A 2.064732 175A 2.078823 176A 2.130200 177A 2.134491 178A 2.153790 179A 2.173973 180A 2.189110 181A 2.204261 182A 2.224743 183A 2.262886 184A 2.279313 185A 2.281750 186A 2.307165 187A 2.418780 188A 2.445105 189A 2.506842 190A 2.518129 191A 2.540988 192A 2.573023 193A 2.596112 194A 2.628011 195A 2.677647 196A 2.726270 197A 2.736302 198A 2.806511 199A 2.852153 200A 2.912718 201A 2.981535 202A 3.029031 203A 3.173411 204A 3.227115 205A 3.236529 206A 3.353377 207A 3.384865 208A 3.597625 209A 3.632745 210A 3.735978 211A 3.750803 212A 3.751329 213A 3.762619 214A 3.768124 215A 3.772749 216A 3.801425 217A 3.811927 218A 3.820559 219A 3.826904 220A 3.872152 221A 3.941496 222A 3.958692 223A 3.976207 224A 3.989224 225A 4.007199 226A 4.018517 227A 4.047128 228A 4.059443 229A 4.132368 230A 4.138928 231A 4.149282 232A 4.163051 233A 4.184814 234A 4.243284 235A 4.284585 236A 4.304404 237A 4.313993 238A 4.334361 239A 4.357424 240A 4.371731 241A 4.443025 242A 4.445273 243A 4.481660 244A 4.496312 245A 4.511273 246A 4.514759 247A 4.562770 248A 4.606627 249A 4.620033 250A 4.669023 251A 4.702249 252A 4.713384 253A 4.723426 254A 4.730765 255A 4.750859 256A 4.766938 257A 4.788466 258A 4.798536 259A 4.814752 260A 4.819876 261A 4.845996 262A 4.854274 263A 4.863901 264A 4.901461 265A 4.911227 266A 4.925687 267A 4.933841 268A 4.949271 269A 4.958141 270A 4.967177 271A 4.969034 272A 4.977130 273A 4.992276 274A 5.000296 275A 5.004529 276A 5.021748 277A 5.044902 278A 5.048234 279A 5.078394 280A 5.093749 281A 5.107500 282A 5.136715 283A 5.155574 284A 5.155730 285A 5.171270 286A 5.192094 287A 5.230522 288A 5.284790 289A 5.295313 290A 5.309757 291A 5.349193 292A 5.363878 293A 5.383110 294A 5.433726 295A 5.494313 296A 5.524862 297A 5.548086 298A 5.557878 299A 5.611257 300A 5.635544 301A 5.680626 302A 5.745894 303A 5.850037 304A 5.906082 305A 5.928619 306A 5.977473 307A 6.003309 308A 6.031392 309A 6.138302 310A 6.149812 311A 6.261563 312A 6.279944 313A 6.307478 314A 6.393664 315A 6.421123 316A 6.454877 317A 6.526787 318A 6.552502 319A 6.554891 320A 6.596260 321A 6.632592 322A 6.683351 323A 6.690429 324A 6.841581 325A 6.846056 326A 6.854342 327A 6.875765 328A 7.000008 329A 7.049611 330A 7.130509 331A 7.176853 332A 7.202998 333A 7.327864 334A 7.381917 335A 7.400214 336A 7.439976 337A 7.460131 338A 7.506057 339A 7.528363 340A 7.565173 341A 7.645453 342A 7.675606 343A 7.693140 344A 7.751584 345A 7.843293 346A 7.926012 347A 7.955657 348A 7.995671 349A 8.023153 350A 8.125699 351A 8.177268 352A 8.248094 353A 8.404695 354A 8.446355 355A 8.763316 356A 8.804192 357A 8.900855 358A 8.929113 359A 9.010320 360A 9.513585 361A 9.535586 362A 9.591263 363A 9.655378 364A 9.896637 365A 9.911107 366A 11.542436 367A 11.753938 368A 15.023387 369A 15.082148 370A 15.421610 371A 35.520092 372A 35.529775 373A 35.705653 374A 43.855808 375A 67.456314 376A 67.628280 377A 94.783867 378A 94.869286 379A 95.301920 380A 118.979573 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357349971780 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429031696536640 Two-Electron Energy = 227.8993296699358382 Total Energy = -296.7435734997178542 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 160.6267 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -167.0525 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -6.4258 Total: 7.2851 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -16.3328 Total: 18.5169 *** tstop() called on g1 at Wed Mar 13 13:05:32 2019 Module time: user time = 89.61 seconds = 1.49 minutes system time = 0.56 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 4987.02 seconds = 83.12 minutes system time = 51.41 seconds = 0.86 minutes total time = 1717 seconds = 28.62 minutes *** tstart() called on g1 *** at Wed Mar 13 13:05:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435734997177974 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2124462280992327 [Eh] Opposite-Spin Energy = -0.3825255169704717 [Eh] Correlation Energy = -0.5949717450697044 [Eh] Total Energy = -297.3385452447874968 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0708154093664109 [Eh] SCS Opposite-Spin Energy = -0.4590306203645660 [Eh] SCS Correlation Energy = -0.5298460297309769 [Eh] SCS Total Energy = -297.2734195294488018 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:05:35 2019 Module time: user time = 10.15 seconds = 0.17 minutes system time = 0.25 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4997.18 seconds = 83.29 minutes system time = 51.66 seconds = 0.86 minutes total time = 1720 seconds = 28.67 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33854524478750) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:05:35 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11121 B = 0.00859 C = 0.00836 [cm^-1] Rotational constants: A = 3333.87261 B = 257.39604 C = 250.67069 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7297355334E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09126037805038 -2.41091e+02 6.44847e-02 @DF-RHF iter 1: -243.23000343027192 -2.13874e+00 8.12775e-03 @DF-RHF iter 2: -243.36146890059183 -1.31465e-01 3.33930e-03 DIIS @DF-RHF iter 3: -243.38543249618201 -2.39636e-02 7.94423e-04 DIIS @DF-RHF iter 4: -243.38770237177147 -2.26988e-03 1.98408e-04 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.38787765800578 -1.75286e-04 6.37833e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38787765980010 -1.79432e-09 3.55717e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794281 2A -15.792916 3A -15.792566 4A -11.601548 5A -11.447739 6A -1.525941 7A -1.390282 8A -1.376228 9A -1.136413 10A -1.038272 11A -0.980420 12A -0.941176 13A -0.865595 14A -0.862076 15A -0.828268 16A -0.801656 17A -0.747041 18A -0.728130 19A -0.624182 20A -0.594729 Virtual: 21A -0.020025 22A 0.005351 23A 0.021234 24A 0.026029 25A 0.045833 26A 0.060004 27A 0.080477 28A 0.108514 29A 0.116054 30A 0.119883 31A 0.144056 32A 0.151089 33A 0.156574 34A 0.185131 35A 0.263169 36A 0.317366 37A 0.324983 38A 0.373896 39A 0.477889 40A 0.497094 41A 0.519140 42A 0.545123 43A 0.557856 44A 0.564436 45A 0.601470 46A 0.696663 47A 0.701444 48A 0.723071 49A 0.723849 50A 0.742316 51A 0.774123 52A 0.786874 53A 0.804194 54A 0.829001 55A 0.855529 56A 0.879683 57A 0.889159 58A 0.905176 59A 0.932029 60A 0.940363 61A 0.957213 62A 0.960618 63A 0.962963 64A 1.005828 65A 1.014277 66A 1.069178 67A 1.082844 68A 1.108542 69A 1.120506 70A 1.204919 71A 1.218126 72A 1.220994 73A 1.289401 74A 1.296606 75A 1.300468 76A 1.379211 77A 1.397476 78A 1.429660 79A 1.452774 80A 1.515353 81A 1.618161 82A 1.667667 83A 1.744989 84A 1.785630 85A 1.853678 86A 1.885213 87A 1.894622 88A 1.927622 89A 1.948215 90A 1.956999 91A 1.979544 92A 2.005231 93A 2.021616 94A 2.068526 95A 2.097078 96A 2.107703 97A 2.167581 98A 2.269268 99A 2.333094 100A 2.417208 101A 2.423481 102A 2.433300 103A 2.502890 104A 2.561223 105A 2.599921 106A 2.630481 107A 2.652305 108A 2.685876 109A 2.777943 110A 2.801334 111A 2.927113 112A 2.972538 113A 3.067716 114A 3.115376 115A 3.140832 116A 3.166756 117A 3.187570 118A 3.257359 119A 3.338525 120A 3.385745 121A 3.419149 122A 3.809318 123A 3.874228 124A 7.717455 125A 7.722535 126A 7.766497 127A 9.166212 128A 10.143024 129A 10.143346 130A 10.150025 131A 10.154683 132A 10.183038 133A 53.953078 134A 53.974163 135A 54.167059 136A 128.393216 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38787765980010 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9229029751335247 Two-Electron Energy = 266.0919934310060739 Total Energy = -243.3878776598000968 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11121 B = 0.00859 C = 0.00836 [cm^-1] Rotational constants: A = 3333.87261 B = 257.39604 C = 250.67069 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2662707640E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52230738909313 -2.43522e+02 9.96520e-03 @DF-RHF iter 1: -243.66297819330958 -1.40671e-01 3.16305e-04 @DF-RHF iter 2: -243.66388464274416 -9.06449e-04 5.58120e-05 DIIS @DF-RHF iter 3: -243.66394548588195 -6.08431e-05 2.05972e-05 DIIS @DF-RHF iter 4: -243.66395465690167 -9.17102e-06 5.06928e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66395556767341 -9.10772e-07 1.05300e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66395556767350 -8.52651e-14 3.79769e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789534 2A -15.789448 3A -15.787241 4A -11.595778 5A -11.440132 6A -1.535236 7A -1.400494 8A -1.387175 9A -1.142995 10A -1.042024 11A -0.976992 12A -0.938374 13A -0.861729 14A -0.859003 15A -0.826262 16A -0.797617 17A -0.745567 18A -0.727203 19A -0.622304 20A -0.592884 Virtual: 21A -0.082447 22A -0.062017 23A -0.058710 24A -0.046013 25A -0.029032 26A -0.026822 27A -0.020407 28A -0.012965 29A -0.007270 30A -0.005772 31A 0.010061 32A 0.034859 33A 0.038954 34A 0.047053 35A 0.052604 36A 0.058297 37A 0.069948 38A 0.071173 39A 0.085865 40A 0.088328 41A 0.095437 42A 0.099708 43A 0.106593 44A 0.115352 45A 0.119586 46A 0.127223 47A 0.135063 48A 0.148388 49A 0.152893 50A 0.162224 51A 0.167005 52A 0.172964 53A 0.175539 54A 0.184856 55A 0.190989 56A 0.196161 57A 0.200418 58A 0.206735 59A 0.210155 60A 0.219753 61A 0.226629 62A 0.237187 63A 0.239335 64A 0.258401 65A 0.260115 66A 0.276749 67A 0.278208 68A 0.285685 69A 0.291184 70A 0.293249 71A 0.298697 72A 0.313624 73A 0.317832 74A 0.324005 75A 0.330351 76A 0.333621 77A 0.340600 78A 0.346667 79A 0.361491 80A 0.371861 81A 0.377346 82A 0.384466 83A 0.398148 84A 0.398839 85A 0.409233 86A 0.417732 87A 0.431992 88A 0.435467 89A 0.437022 90A 0.449701 91A 0.456837 92A 0.468957 93A 0.479234 94A 0.490163 95A 0.514692 96A 0.518290 97A 0.532945 98A 0.546296 99A 0.551284 100A 0.566806 101A 0.568450 102A 0.587117 103A 0.600061 104A 0.609263 105A 0.618162 106A 0.624587 107A 0.635441 108A 0.647037 109A 0.659657 110A 0.677463 111A 0.681503 112A 0.689322 113A 0.697259 114A 0.718820 115A 0.719035 116A 0.734879 117A 0.760204 118A 0.772884 119A 0.780321 120A 0.785334 121A 0.797855 122A 0.810886 123A 0.815862 124A 0.829480 125A 0.845600 126A 0.854860 127A 0.881014 128A 0.896540 129A 0.919483 130A 0.939470 131A 0.948644 132A 0.964154 133A 0.973842 134A 0.990457 135A 1.008129 136A 1.019682 137A 1.032664 138A 1.046012 139A 1.070342 140A 1.082947 141A 1.094184 142A 1.117363 143A 1.136008 144A 1.141109 145A 1.145403 146A 1.181162 147A 1.191407 148A 1.199884 149A 1.220919 150A 1.237080 151A 1.249218 152A 1.267421 153A 1.290785 154A 1.299043 155A 1.323197 156A 1.346813 157A 1.372874 158A 1.377864 159A 1.385857 160A 1.427583 161A 1.449818 162A 1.461851 163A 1.494501 164A 1.513130 165A 1.520373 166A 1.553511 167A 1.570039 168A 1.599600 169A 1.621405 170A 1.637308 171A 1.641536 172A 1.665923 173A 1.691969 174A 1.728003 175A 1.732812 176A 1.817352 177A 1.847901 178A 1.857118 179A 1.860352 180A 1.864861 181A 1.868638 182A 1.879201 183A 1.897798 184A 1.909786 185A 1.923626 186A 1.936332 187A 1.954801 188A 1.958219 189A 1.966196 190A 1.978497 191A 2.009782 192A 2.021652 193A 2.052627 194A 2.066242 195A 2.107359 196A 2.159029 197A 2.198273 198A 2.209343 199A 2.212294 200A 2.252071 201A 2.259994 202A 2.280745 203A 2.314670 204A 2.349116 205A 2.411636 206A 2.427477 207A 2.444193 208A 2.539103 209A 2.636219 210A 2.645914 211A 2.679796 212A 2.734846 213A 2.756567 214A 2.816016 215A 2.835526 216A 2.884249 217A 2.899745 218A 2.921070 219A 2.942824 220A 2.977254 221A 2.995741 222A 3.018808 223A 3.033523 224A 3.058491 225A 3.068554 226A 3.090979 227A 3.148173 228A 3.164500 229A 3.175447 230A 3.213444 231A 3.221186 232A 3.234595 233A 3.262678 234A 3.287792 235A 3.291275 236A 3.295038 237A 3.305893 238A 3.314973 239A 3.336482 240A 3.355940 241A 3.361217 242A 3.369716 243A 3.417405 244A 3.429504 245A 3.466317 246A 3.489334 247A 3.534787 248A 3.550076 249A 3.568470 250A 3.589525 251A 3.608758 252A 3.636589 253A 3.645484 254A 3.659598 255A 3.668877 256A 3.693998 257A 3.742541 258A 3.750502 259A 3.801485 260A 3.841017 261A 3.878411 262A 3.919064 263A 3.932970 264A 3.944151 265A 3.980441 266A 4.026377 267A 4.042382 268A 4.052216 269A 4.078457 270A 4.101235 271A 4.136998 272A 4.142292 273A 4.180256 274A 4.200000 275A 4.210588 276A 4.222577 277A 4.226522 278A 4.234866 279A 4.240185 280A 4.256498 281A 4.290298 282A 4.293026 283A 4.308884 284A 4.353092 285A 4.362454 286A 4.390530 287A 4.430435 288A 4.432833 289A 4.460287 290A 4.469238 291A 4.508609 292A 4.539706 293A 4.566788 294A 4.583211 295A 4.613046 296A 4.629488 297A 4.673649 298A 4.713540 299A 4.823755 300A 4.869835 301A 4.917674 302A 4.945970 303A 4.950683 304A 4.970639 305A 4.985905 306A 4.995061 307A 5.019279 308A 5.030905 309A 5.044181 310A 5.079753 311A 5.116464 312A 5.159994 313A 5.204980 314A 5.242988 315A 5.272181 316A 5.272777 317A 5.334928 318A 5.384845 319A 5.397217 320A 5.412353 321A 5.458619 322A 5.497355 323A 5.517827 324A 5.559264 325A 5.572200 326A 5.578187 327A 5.613232 328A 5.638051 329A 5.680536 330A 5.745277 331A 5.778943 332A 5.811888 333A 5.823705 334A 5.852556 335A 5.877788 336A 5.886451 337A 5.941474 338A 5.988032 339A 6.013323 340A 6.033572 341A 6.085403 342A 6.109513 343A 6.153811 344A 6.174076 345A 6.316828 346A 6.443270 347A 6.600970 348A 6.736616 349A 6.815799 350A 6.973706 351A 7.050443 352A 7.131278 353A 7.161739 354A 7.318866 355A 10.046236 356A 10.056797 357A 10.077730 358A 10.077937 359A 10.087782 360A 10.092016 361A 10.112266 362A 10.114349 363A 10.118948 364A 10.314534 365A 12.568570 366A 12.572564 367A 12.625562 368A 12.635058 369A 12.659574 370A 17.016135 371A 24.416629 372A 24.744679 373A 34.028134 374A 34.097679 375A 34.518385 376A 84.035221 377A 84.046537 378A 84.249500 379A 88.220032 380A 288.984273 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66395556767350 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4979913509346261 Two-Electron Energy = 266.3910038989337750 Total Energy = -243.6639555676734972 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0000 Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0000 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4293 Z: -0.0000 Total: 1.4295 *** tstop() called on g1 at Wed Mar 13 13:06:23 2019 Module time: user time = 93.84 seconds = 1.56 minutes system time = 0.83 seconds = 0.01 minutes total time = 48 seconds = 0.80 minutes Total time: user time = 5091.02 seconds = 84.85 minutes system time = 52.50 seconds = 0.88 minutes total time = 1768 seconds = 29.47 minutes *** tstart() called on g1 *** at Wed Mar 13 13:06:23 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639555676734972 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393499658472895 [Eh] Opposite-Spin Energy = -0.8069672601879679 [Eh] Correlation Energy = -1.0463172260352573 [Eh] Total Energy = -244.7102727937087536 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797833219490965 [Eh] SCS Opposite-Spin Energy = -0.9683607122255615 [Eh] SCS Correlation Energy = -1.0481440341746580 [Eh] SCS Total Energy = -244.7120996018481662 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:06:30 2019 Module time: user time = 10.91 seconds = 0.18 minutes system time = 0.36 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 5101.93 seconds = 85.03 minutes system time = 52.86 seconds = 0.88 minutes total time = 1775 seconds = 29.58 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71027279370875) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:06:30 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11121 B = 0.00859 C = 0.00836 [cm^-1] Rotational constants: A = 3333.87261 B = 257.39604 C = 250.67069 [MHz] Nuclear repulsion = 326.111267146331613 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7297355334E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41927232184651 -2.88419e+02 2.00338e-01 @DF-RHF iter 1: -429.46430919028336 -1.41045e+02 1.93508e-01 @DF-RHF iter 2: -436.45456144364243 -6.99025e+00 1.63762e-01 DIIS @DF-RHF iter 3: -502.19082140915123 -6.57363e+01 1.02191e-01 DIIS @DF-RHF iter 4: -457.41283242759761 4.47780e+01 8.54249e-02 DIIS @DF-RHF iter 5: -518.60015746072338 -6.11873e+01 5.80088e-02 DIIS @DF-RHF iter 6: -537.91940666964422 -1.93192e+01 2.57496e-02 DIIS @DF-RHF iter 7: -539.96713161732214 -2.04772e+00 1.02800e-02 DIIS @DF-RHF iter 8: -540.21236983220990 -2.45238e-01 2.31463e-03 DIIS @DF-RHF iter 9: -540.22567555772798 -1.33057e-02 9.12799e-04 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22869346319033 -3.01791e-03 1.63552e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22869651535757 -3.05217e-06 5.81642e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22869651536985 -1.22782e-11 1.99211e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.662005 2A -15.661164 3A -15.644969 4A -11.464424 5A -11.335742 6A -7.559984 7A -5.408577 8A -5.408289 9A -5.408269 10A -2.102171 11A -2.102080 12A -2.102061 13A -2.101785 14A -2.101784 15A -1.388735 16A -1.257406 17A -1.236292 18A -1.014557 19A -0.906930 20A -0.845309 21A -0.804147 22A -0.734240 23A -0.722522 24A -0.712775 25A -0.695845 26A -0.676884 27A -0.620876 28A -0.615481 29A -0.486458 30A -0.462289 31A -0.229657 32A -0.228657 33A -0.227682 Virtual: 34A 0.111738 35A 0.139312 36A 0.144896 37A 0.151252 38A 0.180821 39A 0.198272 40A 0.222056 41A 0.228985 42A 0.239273 43A 0.299788 44A 0.368223 45A 0.446672 46A 0.454961 47A 0.496062 48A 0.544229 49A 0.591327 50A 0.620857 51A 0.640404 52A 0.654598 53A 0.668361 54A 0.678634 55A 0.690779 56A 0.713320 57A 0.725795 58A 0.736025 59A 0.765210 60A 0.765904 61A 0.770470 62A 0.772072 63A 0.811186 64A 0.816626 65A 0.836895 66A 0.848898 67A 0.855481 68A 0.895184 69A 0.902651 70A 0.924491 71A 0.967677 72A 0.990941 73A 1.014249 74A 1.057073 75A 1.061953 76A 1.100436 77A 1.119615 78A 1.248206 79A 1.275961 80A 1.338345 81A 1.344111 82A 1.421593 83A 1.428030 84A 1.442484 85A 1.516156 86A 1.533085 87A 1.560318 88A 1.587192 89A 1.634049 90A 1.726911 91A 1.790228 92A 1.873936 93A 1.922616 94A 1.973754 95A 2.004016 96A 2.022114 97A 2.053663 98A 2.080603 99A 2.090702 100A 2.106005 101A 2.138206 102A 2.151739 103A 2.189376 104A 2.226358 105A 2.240271 106A 2.293587 107A 2.398390 108A 2.453033 109A 2.539705 110A 2.559887 111A 2.561267 112A 2.626911 113A 2.688870 114A 2.736949 115A 2.761010 116A 2.790689 117A 2.822660 118A 2.905492 119A 2.917106 120A 3.057773 121A 3.110173 122A 3.186767 123A 3.233515 124A 3.260493 125A 3.300917 126A 3.327973 127A 3.390251 128A 3.479359 129A 3.521949 130A 3.548133 131A 3.945763 132A 4.009997 133A 19.319239 134A 19.331228 135A 19.440319 136A 56.567194 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22869651536985 => Energetics <= Nuclear Repulsion Energy = 326.1112671463316133 One-Electron Energy = -1496.8198350050208774 Two-Electron Energy = 630.4798713433194735 Total Energy = -540.2286965153698475 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11121 B = 0.00859 C = 0.00836 [cm^-1] Rotational constants: A = 3333.87261 B = 257.39604 C = 250.67069 [MHz] Nuclear repulsion = 326.111267146331613 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2662707640E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36766371830799 -5.40368e+02 1.00525e-02 @DF-RHF iter 1: -540.51906077577826 -1.51397e-01 3.35572e-04 @DF-RHF iter 2: -540.52073297504558 -1.67220e-03 6.66147e-05 DIIS @DF-RHF iter 3: -540.52087669900709 -1.43724e-04 2.75369e-05 DIIS @DF-RHF iter 4: -540.52089694468521 -2.02457e-05 8.13391e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.52090035092749 -3.40624e-06 6.60790e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.52090035092954 -2.04636e-12 6.55538e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.658565 2A -15.657669 3A -15.641644 4A -11.459408 5A -11.327249 6A -7.583476 7A -5.431777 8A -5.431748 9A -5.431542 10A -2.125797 11A -2.125795 12A -2.125566 13A -2.125540 14A -2.125491 15A -1.398913 16A -1.268222 17A -1.248114 18A -1.021035 19A -0.910888 20A -0.842650 21A -0.801796 22A -0.731910 23A -0.730963 24A -0.720146 25A -0.696128 26A -0.672482 27A -0.619187 28A -0.613472 29A -0.485418 30A -0.461017 31A -0.248780 32A -0.247153 33A -0.246505 Virtual: 34A 0.029981 35A 0.052197 36A 0.056654 37A 0.079539 38A 0.088912 39A 0.092816 40A 0.102228 41A 0.102536 42A 0.108323 43A 0.118800 44A 0.140108 45A 0.144330 46A 0.150094 47A 0.158629 48A 0.164288 49A 0.186712 50A 0.193617 51A 0.202435 52A 0.210904 53A 0.218455 54A 0.229640 55A 0.234681 56A 0.240336 57A 0.253910 58A 0.265805 59A 0.267409 60A 0.271266 61A 0.281104 62A 0.287140 63A 0.294758 64A 0.297982 65A 0.304020 66A 0.309088 67A 0.314041 68A 0.315947 69A 0.324984 70A 0.334699 71A 0.340183 72A 0.342349 73A 0.354723 74A 0.365197 75A 0.365931 76A 0.373299 77A 0.391530 78A 0.398317 79A 0.403003 80A 0.408358 81A 0.413356 82A 0.424539 83A 0.426836 84A 0.437100 85A 0.442718 86A 0.445533 87A 0.458590 88A 0.463024 89A 0.467251 90A 0.471113 91A 0.482826 92A 0.495112 93A 0.503627 94A 0.509609 95A 0.516035 96A 0.527478 97A 0.535871 98A 0.540640 99A 0.551594 100A 0.555066 101A 0.558786 102A 0.577795 103A 0.578710 104A 0.587954 105A 0.601924 106A 0.603751 107A 0.617382 108A 0.620924 109A 0.627496 110A 0.641967 111A 0.652174 112A 0.662376 113A 0.688488 114A 0.690901 115A 0.705527 116A 0.715970 117A 0.722054 118A 0.739283 119A 0.756262 120A 0.757805 121A 0.774473 122A 0.807059 123A 0.831458 124A 0.834467 125A 0.848456 126A 0.875165 127A 0.882787 128A 0.892294 129A 0.892874 130A 0.903771 131A 0.920845 132A 0.937111 133A 0.952184 134A 0.958399 135A 0.965024 136A 0.992071 137A 1.008399 138A 1.013474 139A 1.043357 140A 1.066069 141A 1.087117 142A 1.088449 143A 1.092119 144A 1.117802 145A 1.129260 146A 1.142451 147A 1.158205 148A 1.164560 149A 1.187116 150A 1.200678 151A 1.203328 152A 1.241972 153A 1.247063 154A 1.250641 155A 1.257237 156A 1.266671 157A 1.272690 158A 1.279712 159A 1.296737 160A 1.309077 161A 1.323030 162A 1.340488 163A 1.349015 164A 1.357286 165A 1.381693 166A 1.395923 167A 1.400634 168A 1.413184 169A 1.422011 170A 1.433193 171A 1.441326 172A 1.476236 173A 1.497112 174A 1.508886 175A 1.513869 176A 1.556456 177A 1.566920 178A 1.595683 179A 1.613304 180A 1.624186 181A 1.646101 182A 1.652682 183A 1.661627 184A 1.689023 185A 1.694353 186A 1.735642 187A 1.741713 188A 1.753215 189A 1.762142 190A 1.785895 191A 1.822394 192A 1.840774 193A 1.848076 194A 1.889398 195A 1.931704 196A 1.935357 197A 1.971840 198A 1.994748 199A 1.998522 200A 2.014882 201A 2.047659 202A 2.060384 203A 2.065010 204A 2.096649 205A 2.120130 206A 2.133724 207A 2.148206 208A 2.180358 209A 2.213864 210A 2.257762 211A 2.331793 212A 2.379022 213A 2.432755 214A 2.521570 215A 2.554211 216A 2.576847 217A 2.666263 218A 2.759452 219A 2.767954 220A 2.809186 221A 2.863040 222A 2.882301 223A 2.936577 224A 2.967759 225A 3.005229 226A 3.024170 227A 3.038845 228A 3.063679 229A 3.100784 230A 3.108691 231A 3.145928 232A 3.161659 233A 3.186593 234A 3.198621 235A 3.220511 236A 3.268756 237A 3.283585 238A 3.300418 239A 3.343003 240A 3.346772 241A 3.366932 242A 3.390281 243A 3.414045 244A 3.423574 245A 3.427054 246A 3.435935 247A 3.450281 248A 3.460750 249A 3.483366 250A 3.491698 251A 3.492961 252A 3.540304 253A 3.555356 254A 3.591331 255A 3.599983 256A 3.631781 257A 3.632554 258A 3.643939 259A 3.650414 260A 3.655127 261A 3.673570 262A 3.686795 263A 3.689051 264A 3.699312 265A 3.713645 266A 3.732290 267A 3.764396 268A 3.767829 269A 3.777071 270A 3.778440 271A 3.804578 272A 3.822342 273A 3.872477 274A 3.880692 275A 3.926564 276A 3.971533 277A 3.997888 278A 4.053316 279A 4.058198 280A 4.069769 281A 4.127306 282A 4.148391 283A 4.173940 284A 4.182029 285A 4.222364 286A 4.235734 287A 4.266936 288A 4.272958 289A 4.306537 290A 4.335860 291A 4.346459 292A 4.347876 293A 4.357097 294A 4.367723 295A 4.392643 296A 4.415611 297A 4.423657 298A 4.445447 299A 4.480239 300A 4.488803 301A 4.514058 302A 4.555298 303A 4.559183 304A 4.575678 305A 4.591982 306A 4.636641 307A 4.670533 308A 4.693492 309A 4.711457 310A 4.740254 311A 4.754316 312A 4.790518 313A 4.847904 314A 4.946066 315A 4.976190 316A 4.998667 317A 5.038102 318A 5.073008 319A 5.095576 320A 5.112742 321A 5.119231 322A 5.125838 323A 5.149208 324A 5.161017 325A 5.174709 326A 5.223076 327A 5.249989 328A 5.291874 329A 5.327840 330A 5.369718 331A 5.393533 332A 5.398591 333A 5.468364 334A 5.505738 335A 5.530901 336A 5.544147 337A 5.583238 338A 5.623956 339A 5.648431 340A 5.687082 341A 5.691496 342A 5.704227 343A 5.741735 344A 5.757734 345A 5.809915 346A 5.881058 347A 5.906944 348A 5.945369 349A 5.955759 350A 5.971052 351A 6.008661 352A 6.011998 353A 6.079684 354A 6.121075 355A 6.151488 356A 6.167309 357A 6.218492 358A 6.237048 359A 6.284437 360A 6.309273 361A 6.451057 362A 6.574395 363A 6.734951 364A 6.868848 365A 6.951906 366A 7.111097 367A 7.187012 368A 7.264581 369A 7.297891 370A 7.454319 371A 24.552325 372A 24.858245 373A 34.161485 374A 34.235804 375A 34.653900 376A 35.401331 377A 35.410957 378A 35.587121 379A 43.736883 380A 118.860853 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.52090035092954 => Energetics <= Nuclear Repulsion Energy = 326.1112671463316133 One-Electron Energy = -1496.8322508132919211 Two-Electron Energy = 630.2000833160308275 Total Energy = -540.5209003509295371 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 160.6267 Electronic Dipole Moment: [e a0] X: -30.7138 Y: -82.7015 Z: -166.1273 Dipole Moment: [e a0] X: -1.0095 Y: -2.2190 Z: -5.5006 Total: 6.0166 Dipole Moment: [D] X: -2.5658 Y: -5.6402 Z: -13.9811 Total: 15.2927 *** tstop() called on g1 at Wed Mar 13 13:07:19 2019 Module time: user time = 104.05 seconds = 1.73 minutes system time = 1.12 seconds = 0.02 minutes total time = 49 seconds = 0.82 minutes Total time: user time = 5205.99 seconds = 86.77 minutes system time = 53.98 seconds = 0.90 minutes total time = 1824 seconds = 30.40 minutes *** tstart() called on g1 *** at Wed Mar 13 13:07:19 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5209003509295371 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4559512438590505 [Eh] Opposite-Spin Energy = -1.1941957405527708 [Eh] Correlation Energy = -1.6501469844118213 [Eh] Total Energy = -542.1710473353413136 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1519837479530168 [Eh] SCS Opposite-Spin Energy = -1.4330348886633248 [Eh] SCS Correlation Energy = -1.5850186366163417 [Eh] SCS Total Energy = -542.1059189875459197 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:07:23 2019 Module time: user time = 13.74 seconds = 0.23 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5219.73 seconds = 87.00 minutes system time = 54.42 seconds = 0.91 minutes total time = 1828 seconds = 30.47 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.17104733534131) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.048818038496 0.000000000000 0.000000000000 2 -542.171047335341 -76.700044948579 -76.700044948579 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.4 -76.700045 Molecule: Setting geometry variable R to 3.500000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:07:24 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11031 B = 0.00822 C = 0.00801 [cm^-1] Rotational constants: A = 3306.95667 B = 246.53764 C = 240.25337 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7367361684E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061343485357 -3.09706e+01 1.95004e-01 @DF-RHF iter 1: -168.31746485880637 -1.37347e+02 2.10985e-01 @DF-RHF iter 2: -290.11024970167080 -1.21793e+02 1.21721e-01 DIIS @DF-RHF iter 3: -295.14062619271363 -5.03038e+00 2.60246e-02 DIIS @DF-RHF iter 4: -296.66692075221636 -1.52629e+00 6.53895e-03 DIIS @DF-RHF iter 5: -296.72337714893490 -5.64564e-02 1.22166e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72714936474324 -3.77222e-03 2.71319e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72715692814091 -7.56340e-06 9.47748e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72715692823431 -9.33937e-11 4.47194e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.438787 2A -5.287341 3A -5.287067 4A -5.287050 5A -1.980868 6A -1.980780 7A -1.980764 8A -1.980475 9A -1.980474 10A -0.585082 11A -0.106431 12A -0.106388 13A -0.105501 Virtual: 14A 0.195792 15A 0.253398 16A 0.273603 17A 0.327464 18A 0.337165 19A 0.346903 20A 0.396774 21A 0.430151 22A 0.448914 23A 0.499386 24A 0.522429 25A 0.581495 26A 0.606953 27A 0.625861 28A 0.647925 29A 0.676230 30A 0.708061 31A 0.736599 32A 0.771424 33A 0.789163 34A 0.813023 35A 0.832301 36A 0.843422 37A 0.851344 38A 0.870337 39A 0.883727 40A 0.888278 41A 0.889837 42A 0.898350 43A 0.909006 44A 0.995511 45A 1.023767 46A 1.042680 47A 1.070799 48A 1.125688 49A 1.214280 50A 1.230239 51A 1.348027 52A 1.392940 53A 1.625782 54A 1.694118 55A 1.769043 56A 1.819030 57A 1.864645 58A 1.870558 59A 1.899919 60A 1.965786 61A 2.044523 62A 2.058041 63A 2.156511 64A 2.173046 65A 2.185007 66A 2.193447 67A 2.251914 68A 2.282502 69A 2.286803 70A 2.326742 71A 2.329923 72A 2.384151 73A 2.405802 74A 2.438832 75A 2.469418 76A 2.481482 77A 2.504835 78A 2.534524 79A 2.576805 80A 2.692121 81A 2.746200 82A 2.772716 83A 2.826040 84A 2.863460 85A 2.961357 86A 2.966319 87A 3.001312 88A 3.062323 89A 3.075234 90A 3.163211 91A 3.228012 92A 3.242662 93A 3.296524 94A 3.329336 95A 3.368661 96A 3.463174 97A 3.538942 98A 3.549081 99A 3.614384 100A 3.689527 101A 3.990742 102A 4.038787 103A 4.063061 104A 4.117519 105A 4.158782 106A 4.197915 107A 4.252100 108A 4.336534 109A 4.366893 110A 4.402114 111A 4.473415 112A 4.478123 113A 4.495997 114A 4.554477 115A 4.718181 116A 4.881248 117A 4.987686 118A 5.100886 119A 5.145241 120A 5.272737 121A 5.301326 122A 5.521163 123A 5.934066 124A 6.295920 125A 6.321088 126A 6.421576 127A 6.448051 128A 19.438148 129A 19.448626 130A 19.529159 131A 19.586481 132A 19.771000 133A 26.787064 134A 26.933389 135A 27.036838 136A 56.681128 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72715692823431 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2402988977717087 Two-Electron Energy = 228.5131419695373438 Total Energy = -296.7271569282343648 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11031 B = 0.00822 C = 0.00801 [cm^-1] Rotational constants: A = 3306.95667 B = 246.53764 C = 240.25337 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2666041992E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73161474239441 -2.96732e+02 8.81685e-04 @DF-RHF iter 1: -296.74248077973385 -1.08660e-02 1.15295e-04 @DF-RHF iter 2: -296.74343979644357 -9.59017e-04 3.56538e-05 DIIS @DF-RHF iter 3: -296.74357005991357 -1.30263e-04 8.80237e-06 DIIS @DF-RHF iter 4: -296.74357409615675 -4.03624e-06 3.18930e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357476792704 -6.71770e-07 2.48093e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357476792682 2.27374e-13 2.32999e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464594 2A -5.312780 3A -5.312778 4A -5.312778 5A -2.006680 6A -2.006679 7A -2.006678 8A -2.006673 9A -2.006673 10A -0.607672 11A -0.126065 12A -0.126059 13A -0.126030 Virtual: 14A 0.133433 15A 0.163984 16A 0.175861 17A 0.177746 18A 0.189785 19A 0.197698 20A 0.209958 21A 0.223246 22A 0.230287 23A 0.255395 24A 0.262604 25A 0.279250 26A 0.293692 27A 0.295436 28A 0.302867 29A 0.319359 30A 0.329404 31A 0.335111 32A 0.340520 33A 0.351487 34A 0.361681 35A 0.365681 36A 0.368966 37A 0.380570 38A 0.391340 39A 0.395542 40A 0.404662 41A 0.408023 42A 0.415876 43A 0.429715 44A 0.430976 45A 0.442759 46A 0.445523 47A 0.456045 48A 0.463998 49A 0.470748 50A 0.480830 51A 0.485038 52A 0.491463 53A 0.510678 54A 0.511338 55A 0.523162 56A 0.525982 57A 0.536811 58A 0.548423 59A 0.554742 60A 0.567586 61A 0.572195 62A 0.577446 63A 0.584531 64A 0.586852 65A 0.595038 66A 0.599606 67A 0.615115 68A 0.616126 69A 0.622363 70A 0.632480 71A 0.658378 72A 0.671897 73A 0.678627 74A 0.686215 75A 0.692804 76A 0.700713 77A 0.707213 78A 0.713341 79A 0.721235 80A 0.725472 81A 0.732296 82A 0.743917 83A 0.762576 84A 0.777300 85A 0.781720 86A 0.795907 87A 0.802951 88A 0.820331 89A 0.827131 90A 0.836314 91A 0.842045 92A 0.856130 93A 0.865944 94A 0.875250 95A 0.895058 96A 0.900267 97A 0.906626 98A 0.913584 99A 0.922960 100A 0.943672 101A 0.953850 102A 0.974516 103A 0.977142 104A 0.988355 105A 1.011784 106A 1.036520 107A 1.045351 108A 1.063597 109A 1.080868 110A 1.111178 111A 1.119371 112A 1.145693 113A 1.156485 114A 1.174241 115A 1.213454 116A 1.256447 117A 1.334503 118A 1.356973 119A 1.375627 120A 1.385416 121A 1.387917 122A 1.389471 123A 1.397438 124A 1.400149 125A 1.408858 126A 1.417912 127A 1.438434 128A 1.450573 129A 1.459037 130A 1.476529 131A 1.491879 132A 1.495513 133A 1.502191 134A 1.513221 135A 1.528154 136A 1.538083 137A 1.549214 138A 1.551967 139A 1.588015 140A 1.610973 141A 1.613152 142A 1.623752 143A 1.645105 144A 1.648036 145A 1.649851 146A 1.657224 147A 1.680241 148A 1.689010 149A 1.693228 150A 1.706052 151A 1.729289 152A 1.733980 153A 1.742432 154A 1.750924 155A 1.757677 156A 1.769681 157A 1.777267 158A 1.789969 159A 1.803204 160A 1.820114 161A 1.848575 162A 1.862308 163A 1.894249 164A 1.899878 165A 1.917341 166A 1.931120 167A 1.951801 168A 1.970961 169A 1.975193 170A 1.988051 171A 2.037686 172A 2.048497 173A 2.053722 174A 2.062071 175A 2.074019 176A 2.124080 177A 2.125909 178A 2.144406 179A 2.170103 180A 2.185368 181A 2.201841 182A 2.212615 183A 2.258360 184A 2.276264 185A 2.278498 186A 2.303185 187A 2.414946 188A 2.438909 189A 2.503654 190A 2.514614 191A 2.537746 192A 2.569630 193A 2.593243 194A 2.624779 195A 2.664480 196A 2.722047 197A 2.733126 198A 2.803222 199A 2.848829 200A 2.909254 201A 2.978813 202A 3.025572 203A 3.170617 204A 3.223694 205A 3.233633 206A 3.349500 207A 3.381522 208A 3.593897 209A 3.629353 210A 3.734654 211A 3.750470 212A 3.750857 213A 3.761095 214A 3.764475 215A 3.769399 216A 3.795086 217A 3.798173 218A 3.818416 219A 3.822439 220A 3.869730 221A 3.940036 222A 3.954146 223A 3.972410 224A 3.986737 225A 4.005048 226A 4.013296 227A 4.044129 228A 4.057263 229A 4.131110 230A 4.135933 231A 4.144166 232A 4.160651 233A 4.181077 234A 4.240307 235A 4.281358 236A 4.301728 237A 4.311175 238A 4.332342 239A 4.355516 240A 4.367689 241A 4.439661 242A 4.442106 243A 4.478554 244A 4.493518 245A 4.508646 246A 4.512720 247A 4.560580 248A 4.603733 249A 4.615729 250A 4.665891 251A 4.698801 252A 4.710182 253A 4.720176 254A 4.726301 255A 4.748493 256A 4.762490 257A 4.784711 258A 4.796116 259A 4.812058 260A 4.817517 261A 4.842316 262A 4.848304 263A 4.857449 264A 4.898212 265A 4.908476 266A 4.920550 267A 4.930246 268A 4.946152 269A 4.953063 270A 4.964375 271A 4.965926 272A 4.974460 273A 4.989304 274A 4.996609 275A 5.001449 276A 5.014836 277A 5.040802 278A 5.044366 279A 5.074936 280A 5.090765 281A 5.100816 282A 5.132134 283A 5.146307 284A 5.151842 285A 5.168137 286A 5.190072 287A 5.227548 288A 5.271254 289A 5.292084 290A 5.304003 291A 5.346625 292A 5.358139 293A 5.380677 294A 5.430051 295A 5.491751 296A 5.521799 297A 5.546102 298A 5.554981 299A 5.607365 300A 5.632011 301A 5.677305 302A 5.742847 303A 5.847317 304A 5.903024 305A 5.925459 306A 5.974141 307A 6.000289 308A 6.029776 309A 6.134815 310A 6.147884 311A 6.259578 312A 6.277258 313A 6.304256 314A 6.390165 315A 6.418471 316A 6.450685 317A 6.523314 318A 6.549951 319A 6.551488 320A 6.593141 321A 6.629156 322A 6.679048 323A 6.688049 324A 6.837990 325A 6.840973 326A 6.852166 327A 6.871617 328A 6.997797 329A 7.046241 330A 7.127608 331A 7.175044 332A 7.200137 333A 7.322401 334A 7.378640 335A 7.394078 336A 7.434275 337A 7.456111 338A 7.501320 339A 7.525415 340A 7.561002 341A 7.641413 342A 7.671582 343A 7.684653 344A 7.748207 345A 7.836075 346A 7.922299 347A 7.954016 348A 7.992561 349A 8.020544 350A 8.122586 351A 8.174298 352A 8.244620 353A 8.401996 354A 8.443337 355A 8.759650 356A 8.801174 357A 8.897400 358A 8.926326 359A 9.007067 360A 9.510292 361A 9.532496 362A 9.587984 363A 9.652571 364A 9.890164 365A 9.908025 366A 11.540743 367A 11.750021 368A 15.019971 369A 15.078303 370A 15.418503 371A 35.516315 372A 35.524622 373A 35.683098 374A 43.844064 375A 67.452723 376A 67.626077 377A 94.779773 378A 94.864684 379A 95.298738 380A 118.976603 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357476792682 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6428711056568090 Two-Electron Energy = 227.8992963377299930 Total Energy = -296.7435747679268161 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 165.3510 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -171.9660 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -6.6150 Total: 7.4525 Dipole Moment: [D] X: -3.0208 Y: -8.1849 Z: -16.8135 Total: 18.9423 *** tstop() called on g1 at Wed Mar 13 13:07:53 2019 Module time: user time = 83.01 seconds = 1.38 minutes system time = 0.54 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 5303.17 seconds = 88.39 minutes system time = 54.96 seconds = 0.92 minutes total time = 1858 seconds = 30.97 minutes *** tstart() called on g1 *** at Wed Mar 13 13:07:53 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435747679268161 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2123516753508504 [Eh] Opposite-Spin Energy = -0.3822396552985967 [Eh] Correlation Energy = -0.5945913306494471 [Eh] Total Energy = -297.3381660985762664 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707838917836168 [Eh] SCS Opposite-Spin Energy = -0.4586875863583160 [Eh] SCS Correlation Energy = -0.5294714781419328 [Eh] SCS Total Energy = -297.2730462460687590 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:07:57 2019 Module time: user time = 9.71 seconds = 0.16 minutes system time = 0.27 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5312.89 seconds = 88.55 minutes system time = 55.23 seconds = 0.92 minutes total time = 1862 seconds = 31.03 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33816609857627) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:07:57 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11031 B = 0.00822 C = 0.00801 [cm^-1] Rotational constants: A = 3306.95667 B = 246.53764 C = 240.25337 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7367361684E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09126633922273 -2.41091e+02 6.44835e-02 @DF-RHF iter 1: -243.22997672691821 -2.13871e+00 8.12771e-03 @DF-RHF iter 2: -243.36144153554400 -1.31465e-01 3.33864e-03 DIIS @DF-RHF iter 3: -243.38539638795925 -2.39549e-02 7.94432e-04 DIIS @DF-RHF iter 4: -243.38766597823479 -2.26959e-03 1.98469e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38784132907421 -1.75351e-04 6.43844e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38784133090309 -1.82888e-09 3.60166e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794239 2A -15.792885 3A -15.792523 4A -11.601522 5A -11.447718 6A -1.525910 7A -1.390252 8A -1.376198 9A -1.136388 10A -1.038243 11A -0.980388 12A -0.941148 13A -0.865566 14A -0.862046 15A -0.828246 16A -0.801628 17A -0.747023 18A -0.728110 19A -0.624166 20A -0.594709 Virtual: 21A -0.019921 22A 0.005523 23A 0.021386 24A 0.026198 25A 0.045927 26A 0.060167 27A 0.080450 28A 0.108916 29A 0.116081 30A 0.119956 31A 0.144232 32A 0.150885 33A 0.155917 34A 0.184971 35A 0.261008 36A 0.316973 37A 0.324920 38A 0.373291 39A 0.477325 40A 0.497022 41A 0.519121 42A 0.545066 43A 0.556220 44A 0.564488 45A 0.596768 46A 0.696712 47A 0.701418 48A 0.723155 49A 0.723937 50A 0.742358 51A 0.774622 52A 0.787045 53A 0.806424 54A 0.830403 55A 0.856628 56A 0.879846 57A 0.892784 58A 0.907066 59A 0.932206 60A 0.940677 61A 0.958768 62A 0.962512 63A 0.964377 64A 0.995619 65A 1.009195 66A 1.069701 67A 1.081571 68A 1.103929 69A 1.119485 70A 1.190265 71A 1.214554 72A 1.220377 73A 1.288972 74A 1.296481 75A 1.300278 76A 1.378911 77A 1.397489 78A 1.426072 79A 1.449585 80A 1.515187 81A 1.618174 82A 1.667418 83A 1.744614 84A 1.785362 85A 1.852879 86A 1.884881 87A 1.893798 88A 1.927602 89A 1.946970 90A 1.956232 91A 1.979028 92A 2.004842 93A 2.020506 94A 2.068073 95A 2.096587 96A 2.107372 97A 2.167161 98A 2.269239 99A 2.332685 100A 2.416747 101A 2.423486 102A 2.432795 103A 2.502547 104A 2.561205 105A 2.599094 106A 2.630345 107A 2.652328 108A 2.685893 109A 2.777962 110A 2.801331 111A 2.927142 112A 2.972534 113A 3.067652 114A 3.115396 115A 3.140509 116A 3.166341 117A 3.186785 118A 3.257282 119A 3.338305 120A 3.385757 121A 3.419159 122A 3.809138 123A 3.873913 124A 7.718479 125A 7.723098 126A 7.764603 127A 9.162841 128A 10.144804 129A 10.145017 130A 10.150006 131A 10.152481 132A 10.175138 133A 53.951130 134A 53.970095 135A 54.150423 136A 128.383733 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38784133090309 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9239282732592073 Two-Electron Energy = 266.0930550580287672 Total Energy = -243.3878413309030861 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11031 B = 0.00822 C = 0.00801 [cm^-1] Rotational constants: A = 3306.95667 B = 246.53764 C = 240.25337 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2666041992E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52228825352736 -2.43522e+02 1.00166e-02 @DF-RHF iter 1: -243.66297527530372 -1.40687e-01 3.16339e-04 @DF-RHF iter 2: -243.66388445845581 -9.09183e-04 5.58431e-05 DIIS @DF-RHF iter 3: -243.66394556274992 -6.11043e-05 2.06028e-05 DIIS @DF-RHF iter 4: -243.66395476059969 -9.19785e-06 5.08878e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66395568084542 -9.20246e-07 1.06332e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66395568084559 -1.70530e-13 4.47767e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789536 2A -15.789450 3A -15.787251 4A -11.595778 5A -11.440132 6A -1.535238 7A -1.400496 8A -1.387178 9A -1.142997 10A -1.042026 11A -0.976995 12A -0.938377 13A -0.861731 14A -0.859007 15A -0.826263 16A -0.797618 17A -0.745568 18A -0.727203 19A -0.622305 20A -0.592885 Virtual: 21A -0.082502 22A -0.061608 23A -0.058426 24A -0.045444 25A -0.028932 26A -0.027038 27A -0.020573 28A -0.013211 29A -0.007393 30A -0.005831 31A 0.009044 32A 0.034889 33A 0.038887 34A 0.047032 35A 0.052092 36A 0.058217 37A 0.069684 38A 0.070972 39A 0.085610 40A 0.088193 41A 0.095152 42A 0.099783 43A 0.106132 44A 0.115306 45A 0.119757 46A 0.127102 47A 0.134355 48A 0.147118 49A 0.152459 50A 0.161976 51A 0.166530 52A 0.172010 53A 0.174681 54A 0.183952 55A 0.190181 56A 0.195335 57A 0.199576 58A 0.205995 59A 0.209015 60A 0.218480 61A 0.226041 62A 0.236134 63A 0.238900 64A 0.257639 65A 0.259795 66A 0.275269 67A 0.277331 68A 0.284650 69A 0.290283 70A 0.292151 71A 0.298444 72A 0.313297 73A 0.316696 74A 0.322636 75A 0.329905 76A 0.332679 77A 0.340351 78A 0.346623 79A 0.359955 80A 0.370081 81A 0.377174 82A 0.382380 83A 0.396534 84A 0.398795 85A 0.408772 86A 0.416602 87A 0.431635 88A 0.435037 89A 0.436760 90A 0.448718 91A 0.456416 92A 0.469039 93A 0.478600 94A 0.489716 95A 0.514388 96A 0.518059 97A 0.532719 98A 0.545012 99A 0.550943 100A 0.564778 101A 0.569041 102A 0.586212 103A 0.598856 104A 0.607836 105A 0.616904 106A 0.623619 107A 0.632805 108A 0.645775 109A 0.655216 110A 0.674214 111A 0.678358 112A 0.686428 113A 0.695353 114A 0.715897 115A 0.718535 116A 0.734418 117A 0.759044 118A 0.772408 119A 0.779730 120A 0.782454 121A 0.796075 122A 0.806223 123A 0.815195 124A 0.827578 125A 0.841317 126A 0.852029 127A 0.880359 128A 0.895230 129A 0.919188 130A 0.938022 131A 0.947526 132A 0.963923 133A 0.972541 134A 0.992489 135A 1.007343 136A 1.018655 137A 1.031629 138A 1.041742 139A 1.070509 140A 1.080678 141A 1.093052 142A 1.105672 143A 1.135467 144A 1.139634 145A 1.144548 146A 1.178465 147A 1.188579 148A 1.199455 149A 1.220780 150A 1.232986 151A 1.245066 152A 1.266159 153A 1.290376 154A 1.297680 155A 1.321618 156A 1.345693 157A 1.371888 158A 1.377626 159A 1.383920 160A 1.425936 161A 1.446706 162A 1.461765 163A 1.494131 164A 1.512927 165A 1.518390 166A 1.552866 167A 1.569122 168A 1.599064 169A 1.621448 170A 1.636164 171A 1.641351 172A 1.665436 173A 1.692603 174A 1.727574 175A 1.732652 176A 1.820103 177A 1.845449 178A 1.857623 179A 1.860661 180A 1.864319 181A 1.867616 182A 1.879459 183A 1.893402 184A 1.906817 185A 1.921152 186A 1.934987 187A 1.951586 188A 1.954745 189A 1.964544 190A 1.975842 191A 2.006998 192A 2.019070 193A 2.038906 194A 2.060120 195A 2.103739 196A 2.132275 197A 2.197961 198A 2.207930 199A 2.210026 200A 2.247954 201A 2.255494 202A 2.273972 203A 2.311511 204A 2.343909 205A 2.399679 206A 2.426196 207A 2.443226 208A 2.538397 209A 2.634649 210A 2.639486 211A 2.671594 212A 2.732295 213A 2.752919 214A 2.814693 215A 2.834767 216A 2.883915 217A 2.898069 218A 2.920620 219A 2.941835 220A 2.976675 221A 2.995566 222A 3.017031 223A 3.032586 224A 3.057245 225A 3.067968 226A 3.089134 227A 3.147404 228A 3.163744 229A 3.173747 230A 3.213106 231A 3.218689 232A 3.234337 233A 3.262357 234A 3.286096 235A 3.290883 236A 3.294665 237A 3.305208 238A 3.313391 239A 3.334891 240A 3.353844 241A 3.359636 242A 3.368650 243A 3.416959 244A 3.428760 245A 3.465928 246A 3.489229 247A 3.533551 248A 3.549797 249A 3.568090 250A 3.589157 251A 3.605680 252A 3.635930 253A 3.644503 254A 3.659472 255A 3.667997 256A 3.693523 257A 3.741979 258A 3.748965 259A 3.801135 260A 3.839030 261A 3.878079 262A 3.916583 263A 3.932550 264A 3.943791 265A 3.970952 266A 4.025648 267A 4.040893 268A 4.051494 269A 4.076777 270A 4.097536 271A 4.134647 272A 4.141919 273A 4.180448 274A 4.194921 275A 4.209630 276A 4.221427 277A 4.225832 278A 4.231679 279A 4.239818 280A 4.252664 281A 4.285778 282A 4.292043 283A 4.308210 284A 4.352620 285A 4.361168 286A 4.390232 287A 4.430216 288A 4.432367 289A 4.460085 290A 4.468369 291A 4.508348 292A 4.538489 293A 4.566244 294A 4.582218 295A 4.612150 296A 4.629116 297A 4.673364 298A 4.713398 299A 4.823356 300A 4.869453 301A 4.917601 302A 4.945308 303A 4.949069 304A 4.969815 305A 4.985691 306A 4.994448 307A 5.019086 308A 5.030077 309A 5.043783 310A 5.079065 311A 5.114909 312A 5.158298 313A 5.204678 314A 5.242597 315A 5.271943 316A 5.272473 317A 5.334546 318A 5.384738 319A 5.396525 320A 5.411411 321A 5.458568 322A 5.497219 323A 5.517448 324A 5.558735 325A 5.571590 326A 5.577753 327A 5.613105 328A 5.637583 329A 5.679960 330A 5.745104 331A 5.778514 332A 5.810893 333A 5.822317 334A 5.852386 335A 5.876049 336A 5.886107 337A 5.941262 338A 5.987625 339A 6.013243 340A 6.033276 341A 6.085349 342A 6.109299 343A 6.153157 344A 6.173860 345A 6.316543 346A 6.443098 347A 6.600809 348A 6.736425 349A 6.815637 350A 6.973234 351A 7.050044 352A 7.130341 353A 7.161243 354A 7.318839 355A 10.044100 356A 10.054019 357A 10.079385 358A 10.079567 359A 10.087465 360A 10.090758 361A 10.109236 362A 10.110711 363A 10.113912 364A 10.282586 365A 12.568573 366A 12.572022 367A 12.622285 368A 12.630837 369A 12.657430 370A 17.006185 371A 24.416333 372A 24.744121 373A 34.026924 374A 34.096640 375A 34.518256 376A 84.032783 377A 84.042509 378A 84.225689 379A 88.207212 380A 288.975987 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66395568084559 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4979041156490212 Two-Electron Energy = 266.3909165504761063 Total Energy = -243.6639556808455609 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0001 Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0001 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4293 Z: -0.0003 Total: 1.4295 *** tstop() called on g1 at Wed Mar 13 13:08:31 2019 Module time: user time = 94.12 seconds = 1.57 minutes system time = 0.79 seconds = 0.01 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 5407.01 seconds = 90.12 minutes system time = 56.03 seconds = 0.93 minutes total time = 1896 seconds = 31.60 minutes *** tstart() called on g1 *** at Wed Mar 13 13:08:31 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639556808455893 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393427132378034 [Eh] Opposite-Spin Energy = -0.8069411149922697 [Eh] Correlation Energy = -1.0462838282300733 [Eh] Total Energy = -244.7102395090756488 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797809044126011 [Eh] SCS Opposite-Spin Energy = -0.9683293379907236 [Eh] SCS Correlation Energy = -1.0481102424033248 [Eh] SCS Total Energy = -244.7120659232489004 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:08:35 2019 Module time: user time = 10.83 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5417.84 seconds = 90.30 minutes system time = 56.38 seconds = 0.94 minutes total time = 1900 seconds = 31.67 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71023950907565) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:08:35 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11031 B = 0.00822 C = 0.00801 [cm^-1] Rotational constants: A = 3306.95667 B = 246.53764 C = 240.25337 [MHz] Nuclear repulsion = 323.253093308724544 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7367361684E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41886644859676 -2.88419e+02 1.99409e-01 @DF-RHF iter 1: -428.98129294863696 -1.40562e+02 1.93436e-01 @DF-RHF iter 2: -436.13449831949367 -7.15321e+00 1.63315e-01 DIIS @DF-RHF iter 3: -502.74529218679635 -6.66108e+01 1.01226e-01 DIIS @DF-RHF iter 4: -455.70638850457362 4.70389e+01 8.38214e-02 DIIS @DF-RHF iter 5: -518.42147642938289 -6.27151e+01 5.86003e-02 DIIS @DF-RHF iter 6: -537.74221607493325 -1.93207e+01 2.60590e-02 DIIS @DF-RHF iter 7: -539.95552028749762 -2.21330e+00 1.04749e-02 DIIS @DF-RHF iter 8: -540.21449123244656 -2.58971e-01 2.19891e-03 DIIS @DF-RHF iter 9: -540.22585320367216 -1.13620e-02 8.92263e-04 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22854872802372 -2.69552e-03 8.22750e-06 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22854930436984 -5.76346e-07 7.93099e-09 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22854930436972 1.13687e-13 2.78587e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.664531 2A -15.663654 3A -15.648473 4A -11.467301 5A -11.337358 6A -7.558110 7A -5.406741 8A -5.406387 9A -5.406365 10A -2.100322 11A -2.100208 12A -2.100186 13A -2.099839 14A -2.099838 15A -1.391474 16A -1.259916 17A -1.239203 18A -1.016599 19A -0.909407 20A -0.847966 21A -0.806913 22A -0.736667 23A -0.725454 24A -0.710435 25A -0.697767 26A -0.679139 27A -0.623142 28A -0.617162 29A -0.488966 30A -0.464728 31A -0.227774 32A -0.226362 33A -0.225781 Virtual: 34A 0.109728 35A 0.137356 36A 0.142465 37A 0.149238 38A 0.178589 39A 0.196389 40A 0.220519 41A 0.227580 42A 0.237340 43A 0.297950 44A 0.364283 45A 0.444448 46A 0.452742 47A 0.493624 48A 0.542774 49A 0.589971 50A 0.618884 51A 0.638584 52A 0.652341 53A 0.667356 54A 0.677762 55A 0.689648 56A 0.714565 57A 0.728655 58A 0.740726 59A 0.767216 60A 0.768246 61A 0.770405 62A 0.771911 63A 0.809458 64A 0.814462 65A 0.835228 66A 0.846397 67A 0.853571 68A 0.883641 69A 0.898875 70A 0.921658 71A 0.963869 72A 0.988049 73A 1.011264 74A 1.053793 75A 1.058970 76A 1.093899 77A 1.099200 78A 1.245180 79A 1.267551 80A 1.336298 81A 1.339526 82A 1.419085 83A 1.425459 84A 1.439112 85A 1.513220 86A 1.530384 87A 1.555547 88A 1.582123 89A 1.631944 90A 1.725438 91A 1.787994 92A 1.871401 93A 1.919574 94A 1.971471 95A 2.001849 96A 2.018936 97A 2.051473 98A 2.078046 99A 2.086439 100A 2.103130 101A 2.135299 102A 2.148228 103A 2.186921 104A 2.223282 105A 2.237479 106A 2.290957 107A 2.395940 108A 2.450690 109A 2.537896 110A 2.557030 111A 2.557853 112A 2.624422 113A 2.686493 114A 2.733351 115A 2.758343 116A 2.787914 117A 2.819882 118A 2.903161 119A 2.915296 120A 3.055319 121A 3.107326 122A 3.184773 123A 3.231602 124A 3.258269 125A 3.297717 126A 3.324308 127A 3.387588 128A 3.476219 129A 3.519167 130A 3.545751 131A 3.942801 132A 4.006916 133A 19.318932 134A 19.329756 135A 19.431900 136A 56.561786 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22854930436972 => Energetics <= Nuclear Repulsion Energy = 323.2530933087245444 One-Electron Energy = -1491.0549492736065531 Two-Electron Energy = 627.5733066605122303 Total Energy = -540.2285493043697215 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.11031 B = 0.00822 C = 0.00801 [cm^-1] Rotational constants: A = 3306.95667 B = 246.53764 C = 240.25337 [MHz] Nuclear repulsion = 323.253093308724544 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2666041992E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36753069080089 -5.40368e+02 1.00522e-02 @DF-RHF iter 1: -540.51915093858520 -1.51620e-01 3.36133e-04 @DF-RHF iter 2: -540.52084238226337 -1.69144e-03 6.68502e-05 DIIS @DF-RHF iter 3: -540.52098780233825 -1.45420e-04 2.75700e-05 DIIS @DF-RHF iter 4: -540.52100812140372 -2.03191e-05 8.07468e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.52101150885710 -3.38745e-06 6.78115e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.52101150885892 -1.81899e-12 6.11050e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.660824 2A -15.659955 3A -15.644807 4A -11.462004 5A -11.328735 6A -7.582156 7A -5.430426 8A -5.430403 9A -5.430262 10A -2.124408 11A -2.124407 12A -2.124256 13A -2.124235 14A -2.124199 15A -1.401371 16A -1.270483 17A -1.250733 18A -1.022887 19A -0.913138 20A -0.845042 21A -0.804304 22A -0.733292 23A -0.729450 24A -0.722788 25A -0.698292 26A -0.674537 27A -0.621232 28A -0.615019 29A -0.487660 30A -0.463175 31A -0.247367 32A -0.245254 33A -0.244892 Virtual: 34A 0.028756 35A 0.051155 36A 0.055770 37A 0.078397 38A 0.088407 39A 0.092319 40A 0.101889 41A 0.103832 42A 0.107667 43A 0.116877 44A 0.139052 45A 0.143158 46A 0.148971 47A 0.157455 48A 0.163006 49A 0.185407 50A 0.191977 51A 0.201194 52A 0.209571 53A 0.216711 54A 0.227901 55A 0.234123 56A 0.238677 57A 0.252794 58A 0.264199 59A 0.265765 60A 0.269089 61A 0.279336 62A 0.285366 63A 0.292554 64A 0.296336 65A 0.303774 66A 0.307281 67A 0.312488 68A 0.314595 69A 0.323937 70A 0.333280 71A 0.339048 72A 0.340935 73A 0.353627 74A 0.363988 75A 0.364605 76A 0.372317 77A 0.388648 78A 0.396097 79A 0.401401 80A 0.406648 81A 0.411343 82A 0.423211 83A 0.424711 84A 0.434493 85A 0.441576 86A 0.443875 87A 0.456883 88A 0.461675 89A 0.466307 90A 0.467537 91A 0.481306 92A 0.493578 93A 0.501754 94A 0.508405 95A 0.515129 96A 0.525743 97A 0.534612 98A 0.539613 99A 0.550408 100A 0.553126 101A 0.557559 102A 0.576375 103A 0.578061 104A 0.585978 105A 0.600919 106A 0.604019 107A 0.613144 108A 0.620839 109A 0.623864 110A 0.636854 111A 0.648625 112A 0.660174 113A 0.684800 114A 0.687721 115A 0.701255 116A 0.714095 117A 0.717180 118A 0.736328 119A 0.751426 120A 0.756068 121A 0.770786 122A 0.805102 123A 0.829429 124A 0.831527 125A 0.846239 126A 0.868865 127A 0.879882 128A 0.890135 129A 0.891183 130A 0.901366 131A 0.918552 132A 0.935057 133A 0.948319 134A 0.953982 135A 0.964279 136A 0.986478 137A 1.006079 138A 1.012816 139A 1.041290 140A 1.063854 141A 1.082503 142A 1.086059 143A 1.090193 144A 1.116984 145A 1.128231 146A 1.141692 147A 1.154917 148A 1.163242 149A 1.186206 150A 1.196443 151A 1.200159 152A 1.234274 153A 1.245005 154A 1.251306 155A 1.255674 156A 1.262362 157A 1.272882 158A 1.277658 159A 1.293212 160A 1.303912 161A 1.320583 162A 1.332852 163A 1.346186 164A 1.352104 165A 1.376011 166A 1.392275 167A 1.394835 168A 1.409216 169A 1.415255 170A 1.428764 171A 1.436960 172A 1.473787 173A 1.494524 174A 1.503801 175A 1.509264 176A 1.554103 177A 1.562593 178A 1.592168 179A 1.608977 180A 1.619556 181A 1.642347 182A 1.647265 183A 1.657248 184A 1.685411 185A 1.691135 186A 1.731839 187A 1.738734 188A 1.750257 189A 1.759750 190A 1.782486 191A 1.814000 192A 1.836830 193A 1.845916 194A 1.891336 195A 1.930629 196A 1.933389 197A 1.966731 198A 1.988429 199A 1.993752 200A 2.000698 201A 2.042044 202A 2.058164 203A 2.059860 204A 2.092894 205A 2.117790 206A 2.130927 207A 2.143866 208A 2.176619 209A 2.202954 210A 2.246451 211A 2.328059 212A 2.375151 213A 2.429543 214A 2.517447 215A 2.551765 216A 2.574199 217A 2.663416 218A 2.756691 219A 2.760863 220A 2.802211 221A 2.857338 222A 2.878563 223A 2.933575 224A 2.964750 225A 3.003137 226A 3.020760 227A 3.036848 228A 3.060954 229A 3.098538 230A 3.107038 231A 3.142841 232A 3.158819 233A 3.183410 234A 3.195663 235A 3.217190 236A 3.266192 237A 3.281185 238A 3.296914 239A 3.338960 240A 3.343348 241A 3.364532 242A 3.388041 243A 3.411531 244A 3.421447 245A 3.424744 246A 3.433621 247A 3.446373 248A 3.457844 249A 3.478131 250A 3.489059 251A 3.490563 252A 3.538217 253A 3.553420 254A 3.589145 255A 3.598475 256A 3.632768 257A 3.633312 258A 3.640235 259A 3.646788 260A 3.651315 261A 3.671133 262A 3.683127 263A 3.684825 264A 3.696072 265A 3.708215 266A 3.727108 267A 3.757221 268A 3.763993 269A 3.773850 270A 3.776309 271A 3.799908 272A 3.819632 273A 3.869371 274A 3.876646 275A 3.924009 276A 3.967683 277A 3.995794 278A 4.048680 279A 4.055465 280A 4.067347 281A 4.114617 282A 4.145785 283A 4.170844 284A 4.178475 285A 4.214528 286A 4.230243 287A 4.263165 288A 4.269320 289A 4.303915 290A 4.333683 291A 4.344180 292A 4.345051 293A 4.353408 294A 4.364303 295A 4.388133 296A 4.412169 297A 4.419201 298A 4.442539 299A 4.477552 300A 4.485341 301A 4.511726 302A 4.553101 303A 4.556842 304A 4.573947 305A 4.589363 306A 4.634171 307A 4.666372 308A 4.690987 309A 4.707866 310A 4.737266 311A 4.752039 312A 4.788648 313A 4.845379 314A 4.943790 315A 4.964013 316A 4.996010 317A 5.036137 318A 5.070359 319A 5.090560 320A 5.109336 321A 5.116262 322A 5.122751 323A 5.146892 324A 5.157762 325A 5.172132 326A 5.219497 327A 5.246104 328A 5.288214 329A 5.325728 330A 5.367344 331A 5.391438 332A 5.396168 333A 5.465512 334A 5.503777 335A 5.527883 336A 5.540980 337A 5.581278 338A 5.621752 339A 5.645777 340A 5.684485 341A 5.689093 342A 5.701619 343A 5.739488 344A 5.755549 345A 5.807100 346A 5.878452 347A 5.904434 348A 5.942290 349A 5.952055 350A 5.969150 351A 6.006354 352A 6.007452 353A 6.076896 354A 6.118279 355A 6.148845 356A 6.164599 357A 6.216085 358A 6.234737 359A 6.281527 360A 6.306615 361A 6.448354 362A 6.571941 363A 6.732405 364A 6.866356 365A 6.949247 366A 7.108087 367A 7.184101 368A 7.261469 369A 7.294629 370A 7.451807 371A 24.549458 372A 24.856165 373A 34.157782 374A 34.231721 375A 34.651242 376A 35.398841 377A 35.407145 378A 35.566370 379A 43.726477 380A 118.859161 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.52101150885892 => Energetics <= Nuclear Repulsion Energy = 323.2530933087245444 One-Electron Energy = -1491.0642219208148163 Two-Electron Energy = 627.2901171032312959 Total Energy = -540.5210115088589191 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 165.3510 Electronic Dipole Moment: [e a0] X: -30.7191 Y: -82.7150 Z: -171.0384 Dipole Moment: [e a0] X: -1.0148 Y: -2.2325 Z: -5.6874 Total: 6.1936 Dipole Moment: [D] X: -2.5793 Y: -5.6745 Z: -14.4559 Total: 15.7425 *** tstop() called on g1 at Wed Mar 13 13:09:07 2019 Module time: user time = 104.71 seconds = 1.75 minutes system time = 1.09 seconds = 0.02 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 5522.55 seconds = 92.04 minutes system time = 57.47 seconds = 0.96 minutes total time = 1932 seconds = 32.20 minutes *** tstart() called on g1 *** at Wed Mar 13 13:09:07 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5210115088589191 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4553327220743129 [Eh] Opposite-Spin Energy = -1.1933366008328372 [Eh] Correlation Energy = -1.6486693229071501 [Eh] Total Energy = -542.1696808317660725 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1517775740247709 [Eh] SCS Opposite-Spin Energy = -1.4320039209994047 [Eh] SCS Correlation Energy = -1.5837814950241755 [Eh] SCS Total Energy = -542.1047930038830600 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:09:12 2019 Module time: user time = 13.60 seconds = 0.23 minutes system time = 0.44 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5536.15 seconds = 92.27 minutes system time = 57.91 seconds = 0.97 minutes total time = 1937 seconds = 32.28 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16968083176607) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.048405607652 0.000000000000 0.000000000000 2 -542.169680831766 -76.101355246245 -76.101355246245 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.5 -76.101355 Molecule: Setting geometry variable R to 3.600000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:09:12 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10948 B = 0.00788 C = 0.00769 [cm^-1] Rotational constants: A = 3282.08972 B = 236.27074 C = 230.39897 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7428426069E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061469057655 -3.09706e+01 1.93992e-01 @DF-RHF iter 1: -167.65414655385251 -1.36684e+02 2.10868e-01 @DF-RHF iter 2: -290.11908070030097 -1.22465e+02 1.21772e-01 DIIS @DF-RHF iter 3: -295.13843844976037 -5.01936e+00 2.60510e-02 DIIS @DF-RHF iter 4: -296.66741357460211 -1.52898e+00 6.53123e-03 DIIS @DF-RHF iter 5: -296.72322800700459 -5.58144e-02 1.22714e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72698622875816 -3.75822e-03 2.68025e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72699356567819 -7.33692e-06 9.19071e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72699356576476 -8.65725e-11 4.04307e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.438373 2A -5.286922 3A -5.286656 4A -5.286639 5A -1.980448 6A -1.980363 7A -1.980347 8A -1.980066 9A -1.980066 10A -0.584753 11A -0.106131 12A -0.106091 13A -0.105240 Virtual: 14A 0.194065 15A 0.250909 16A 0.271081 17A 0.325635 18A 0.335303 19A 0.345089 20A 0.394493 21A 0.428426 22A 0.446684 23A 0.497473 24A 0.518783 25A 0.580047 26A 0.604632 27A 0.624143 28A 0.645812 29A 0.673258 30A 0.705717 31A 0.735575 32A 0.766987 33A 0.789512 34A 0.809799 35A 0.830119 36A 0.845742 37A 0.854187 38A 0.868543 39A 0.883482 40A 0.888300 41A 0.889506 42A 0.894629 43A 0.905224 44A 0.981817 45A 1.020039 46A 1.037283 47A 1.060755 48A 1.117942 49A 1.209237 50A 1.225984 51A 1.345309 52A 1.390194 53A 1.624368 54A 1.692061 55A 1.766954 56A 1.814255 57A 1.861786 58A 1.865512 59A 1.895661 60A 1.962838 61A 2.042935 62A 2.055214 63A 2.154325 64A 2.170180 65A 2.180703 66A 2.191275 67A 2.250453 68A 2.281231 69A 2.284882 70A 2.324033 71A 2.326475 72A 2.381039 73A 2.402360 74A 2.436730 75A 2.466261 76A 2.477472 77A 2.502110 78A 2.532287 79A 2.572855 80A 2.689180 81A 2.743646 82A 2.769292 83A 2.823273 84A 2.853536 85A 2.957282 86A 2.963125 87A 2.994441 88A 3.057068 89A 3.071492 90A 3.159864 91A 3.225699 92A 3.239731 93A 3.290965 94A 3.326728 95A 3.365184 96A 3.460708 97A 3.536671 98A 3.547489 99A 3.611393 100A 3.686927 101A 3.988186 102A 4.035559 103A 4.059309 104A 4.113964 105A 4.155765 106A 4.194873 107A 4.243746 108A 4.332490 109A 4.363729 110A 4.397197 111A 4.469488 112A 4.475134 113A 4.492557 114A 4.550666 115A 4.714980 116A 4.877232 117A 4.983372 118A 5.097781 119A 5.141786 120A 5.271295 121A 5.299747 122A 5.517994 123A 5.931116 124A 6.293133 125A 6.317199 126A 6.417866 127A 6.444587 128A 19.436547 129A 19.445875 130A 19.524882 131A 19.576078 132A 19.768961 133A 26.783756 134A 26.929949 135A 27.032370 136A 56.674801 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72699356576476 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2497954337505917 Two-Electron Energy = 228.5228018679858337 Total Energy = -296.7269935657647579 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10948 B = 0.00788 C = 0.00769 [cm^-1] Rotational constants: A = 3282.08972 B = 236.27074 C = 230.39897 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2679073575E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73144770384465 -2.96731e+02 8.88085e-04 @DF-RHF iter 1: -296.74247569674424 -1.10280e-02 1.16094e-04 @DF-RHF iter 2: -296.74344179105941 -9.66094e-04 3.57148e-05 DIIS @DF-RHF iter 3: -296.74357206169810 -1.30271e-04 8.55627e-06 DIIS @DF-RHF iter 4: -296.74357594588741 -3.88419e-06 3.10468e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357657760248 -6.31715e-07 2.32560e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357657760197 5.11591e-13 2.22004e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464597 2A -5.312782 3A -5.312781 4A -5.312780 5A -2.006682 6A -2.006681 7A -2.006681 8A -2.006676 9A -2.006676 10A -0.607675 11A -0.126068 12A -0.126063 13A -0.126033 Virtual: 14A 0.132464 15A 0.162999 16A 0.175406 17A 0.178574 18A 0.189605 19A 0.196996 20A 0.208866 21A 0.221987 22A 0.229003 23A 0.254172 24A 0.261095 25A 0.278170 26A 0.292679 27A 0.294146 28A 0.301396 29A 0.317668 30A 0.328260 31A 0.333648 32A 0.338995 33A 0.349511 34A 0.360357 35A 0.363028 36A 0.367133 37A 0.378926 38A 0.389183 39A 0.393750 40A 0.403197 41A 0.406951 42A 0.415770 43A 0.427503 44A 0.428861 45A 0.441595 46A 0.443876 47A 0.454071 48A 0.462427 49A 0.468902 50A 0.479053 51A 0.483498 52A 0.489331 53A 0.508367 54A 0.509184 55A 0.521318 56A 0.524555 57A 0.535317 58A 0.545835 59A 0.553347 60A 0.566229 61A 0.570297 62A 0.575944 63A 0.582961 64A 0.584976 65A 0.592581 66A 0.597536 67A 0.613380 68A 0.614645 69A 0.619385 70A 0.629924 71A 0.656764 72A 0.668351 73A 0.677275 74A 0.684872 75A 0.691333 76A 0.699885 77A 0.706530 78A 0.713398 79A 0.720476 80A 0.723771 81A 0.731764 82A 0.741415 83A 0.756180 84A 0.774683 85A 0.777321 86A 0.793205 87A 0.799845 88A 0.817025 89A 0.823203 90A 0.832446 91A 0.839611 92A 0.850996 93A 0.863038 94A 0.870677 95A 0.890058 96A 0.896765 97A 0.903538 98A 0.910694 99A 0.920121 100A 0.939225 101A 0.950357 102A 0.970049 103A 0.972677 104A 0.985849 105A 1.008245 106A 1.032770 107A 1.042966 108A 1.060428 109A 1.075357 110A 1.108983 111A 1.116742 112A 1.141844 113A 1.152503 114A 1.169277 115A 1.211562 116A 1.254529 117A 1.332638 118A 1.356535 119A 1.373674 120A 1.384495 121A 1.387619 122A 1.388444 123A 1.396778 124A 1.398047 125A 1.406573 126A 1.417910 127A 1.436841 128A 1.445957 129A 1.453572 130A 1.473903 131A 1.487151 132A 1.493330 133A 1.495819 134A 1.509962 135A 1.525639 136A 1.532917 137A 1.546254 138A 1.548053 139A 1.584744 140A 1.603861 141A 1.608433 142A 1.617253 143A 1.642265 144A 1.643328 145A 1.647018 146A 1.651574 147A 1.676884 148A 1.685259 149A 1.690044 150A 1.703101 151A 1.726588 152A 1.731358 153A 1.737913 154A 1.746657 155A 1.753971 156A 1.760945 157A 1.771449 158A 1.786874 159A 1.799986 160A 1.816060 161A 1.845247 162A 1.858348 163A 1.889617 164A 1.898268 165A 1.908801 166A 1.927393 167A 1.945519 168A 1.963932 169A 1.970767 170A 1.978895 171A 2.031159 172A 2.044325 173A 2.048375 174A 2.059612 175A 2.069579 176A 2.114542 177A 2.120432 178A 2.134405 179A 2.166360 180A 2.181451 181A 2.199350 182A 2.202472 183A 2.254435 184A 2.272854 185A 2.275886 186A 2.299665 187A 2.411071 188A 2.433702 189A 2.500573 190A 2.511321 191A 2.534456 192A 2.565245 193A 2.590473 194A 2.621533 195A 2.651757 196A 2.718319 197A 2.730095 198A 2.800146 199A 2.846031 200A 2.906094 201A 2.976176 202A 3.022384 203A 3.167873 204A 3.220411 205A 3.230739 206A 3.345807 207A 3.378111 208A 3.589777 209A 3.626109 210A 3.733339 211A 3.750173 212A 3.750484 213A 3.759191 214A 3.761366 215A 3.766410 216A 3.787037 217A 3.789947 218A 3.815646 219A 3.818911 220A 3.867460 221A 3.938560 222A 3.949897 223A 3.969200 224A 3.984314 225A 4.002776 226A 4.009198 227A 4.041470 228A 4.055227 229A 4.129798 230A 4.133136 231A 4.139698 232A 4.158504 233A 4.177517 234A 4.237473 235A 4.277975 236A 4.299043 237A 4.308409 238A 4.330401 239A 4.353701 240A 4.363709 241A 4.436333 242A 4.439198 243A 4.475466 244A 4.490740 245A 4.506081 246A 4.510745 247A 4.558409 248A 4.600894 249A 4.611459 250A 4.663029 251A 4.695830 252A 4.706841 253A 4.716786 254A 4.722509 255A 4.746220 256A 4.758118 257A 4.781063 258A 4.793721 259A 4.809284 260A 4.815346 261A 4.834629 262A 4.844178 263A 4.853529 264A 4.895132 265A 4.905284 266A 4.916127 267A 4.926456 268A 4.943058 269A 4.949385 270A 4.961600 271A 4.963342 272A 4.971726 273A 4.986688 274A 4.993376 275A 4.998576 276A 5.008689 277A 5.036684 278A 5.041182 279A 5.071229 280A 5.087927 281A 5.092507 282A 5.127419 283A 5.139134 284A 5.148265 285A 5.165097 286A 5.188214 287A 5.224720 288A 5.259218 289A 5.289723 290A 5.299900 291A 5.344137 292A 5.353463 293A 5.378341 294A 5.426446 295A 5.489297 296A 5.518888 297A 5.544194 298A 5.552231 299A 5.603651 300A 5.628521 301A 5.674214 302A 5.739944 303A 5.844658 304A 5.900086 305A 5.922518 306A 5.971098 307A 5.997589 308A 6.028186 309A 6.131528 310A 6.146003 311A 6.257619 312A 6.274642 313A 6.301149 314A 6.386936 315A 6.415919 316A 6.446818 317A 6.520002 318A 6.547457 319A 6.548140 320A 6.590089 321A 6.625916 322A 6.675133 323A 6.685734 324A 6.834432 325A 6.836297 326A 6.850226 327A 6.867896 328A 6.995661 329A 7.043077 330A 7.124950 331A 7.173283 332A 7.197405 333A 7.317164 334A 7.375513 335A 7.388460 336A 7.428656 337A 7.452711 338A 7.496856 339A 7.522535 340A 7.556787 341A 7.637412 342A 7.667619 343A 7.675925 344A 7.744944 345A 7.829543 346A 7.918922 347A 7.952475 348A 7.989582 349A 8.018021 350A 8.119614 351A 8.171400 352A 8.241398 353A 8.399362 354A 8.440416 355A 8.756123 356A 8.798234 357A 8.894049 358A 8.923659 359A 9.003849 360A 9.507088 361A 9.529564 362A 9.584902 363A 9.649831 364A 9.884086 365A 9.905215 366A 11.539037 367A 11.746317 368A 15.016760 369A 15.074154 370A 15.415505 371A 35.513142 372A 35.520379 373A 35.663380 374A 43.833312 375A 67.449087 376A 67.623849 377A 94.775818 378A 94.859524 379A 95.295682 380A 118.973883 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357657760197 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6428031989697729 Two-Electron Energy = 227.8992266213678022 Total Energy = -296.7435765776019707 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 170.0754 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -176.8795 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -6.8041 Total: 7.6209 Dipole Moment: [D] X: -3.0207 Y: -8.1849 Z: -17.2943 Total: 19.3703 *** tstop() called on g1 at Wed Mar 13 13:09:41 2019 Module time: user time = 80.97 seconds = 1.35 minutes system time = 0.54 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 5617.50 seconds = 93.62 minutes system time = 58.45 seconds = 0.97 minutes total time = 1966 seconds = 32.77 minutes *** tstart() called on g1 *** at Wed Mar 13 13:09:41 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435765776019707 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2122651731200331 [Eh] Opposite-Spin Energy = -0.3819802468235447 [Eh] Correlation Energy = -0.5942454199435778 [Eh] Total Energy = -297.3378219975455750 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707550577066777 [Eh] SCS Opposite-Spin Energy = -0.4583762961882536 [Eh] SCS Correlation Energy = -0.5291313538949313 [Eh] SCS Total Energy = -297.2727079314968819 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:09:47 2019 Module time: user time = 9.65 seconds = 0.16 minutes system time = 0.26 seconds = 0.00 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 5627.15 seconds = 93.79 minutes system time = 58.71 seconds = 0.98 minutes total time = 1972 seconds = 32.87 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33782199754557) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:09:47 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10948 B = 0.00788 C = 0.00769 [cm^-1] Rotational constants: A = 3282.08972 B = 236.27074 C = 230.39897 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7428426069E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09126943034730 -2.41091e+02 6.44828e-02 @DF-RHF iter 1: -243.22994980303636 -2.13868e+00 8.12771e-03 @DF-RHF iter 2: -243.36141376867465 -1.31464e-01 3.29001e-03 DIIS @DF-RHF iter 3: -243.38536052887326 -2.39468e-02 7.94452e-04 DIIS @DF-RHF iter 4: -243.38762985891481 -2.26933e-03 1.98545e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38780528893980 -1.75430e-04 6.44306e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38780529076956 -1.82976e-09 3.59847e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794198 2A -15.792840 3A -15.792479 4A -11.601492 5A -11.447697 6A -1.525876 7A -1.390219 8A -1.376163 9A -1.136361 10A -1.038211 11A -0.980352 12A -0.941113 13A -0.865534 14A -0.862012 15A -0.828223 16A -0.801598 17A -0.747004 18A -0.728089 19A -0.624146 20A -0.594687 Virtual: 21A -0.019754 22A 0.005671 23A 0.021541 24A 0.026382 25A 0.046151 26A 0.060395 27A 0.080423 28A 0.109365 29A 0.116109 30A 0.120035 31A 0.144264 32A 0.151046 33A 0.155719 34A 0.184819 35A 0.258756 36A 0.316601 37A 0.324867 38A 0.372721 39A 0.476747 40A 0.496962 41A 0.519108 42A 0.544995 43A 0.554438 44A 0.564538 45A 0.592585 46A 0.696750 47A 0.701396 48A 0.723224 49A 0.724014 50A 0.742395 51A 0.774972 52A 0.787158 53A 0.808304 54A 0.831720 55A 0.857427 56A 0.879904 57A 0.896140 58A 0.909126 59A 0.932492 60A 0.940981 61A 0.960639 62A 0.964374 63A 0.965785 64A 0.987085 65A 1.004213 66A 1.070270 67A 1.080656 68A 1.099599 69A 1.118780 70A 1.177586 71A 1.211809 72A 1.220069 73A 1.288679 74A 1.296412 75A 1.300163 76A 1.378707 77A 1.397510 78A 1.422932 79A 1.446852 80A 1.515071 81A 1.618190 82A 1.667221 83A 1.744337 84A 1.785193 85A 1.852222 86A 1.884583 87A 1.893167 88A 1.927586 89A 1.945875 90A 1.955597 91A 1.978573 92A 2.004478 93A 2.019427 94A 2.067697 95A 2.096137 96A 2.107100 97A 2.166781 98A 2.269225 99A 2.332328 100A 2.416333 101A 2.423495 102A 2.432376 103A 2.502225 104A 2.561201 105A 2.598386 106A 2.630218 107A 2.652359 108A 2.685917 109A 2.777986 110A 2.801334 111A 2.927175 112A 2.972542 113A 3.067605 114A 3.115417 115A 3.140213 116A 3.166008 117A 3.186115 118A 3.257242 119A 3.338179 120A 3.385784 121A 3.419173 122A 3.808986 123A 3.873647 124A 7.719551 125A 7.723593 126A 7.762225 127A 9.159732 128A 10.146587 129A 10.146729 130A 10.150339 131A 10.151525 132A 10.169243 133A 53.949534 134A 53.965964 135A 54.132162 136A 128.375022 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38780529076956 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9250888217038664 Two-Electron Energy = 266.0942516466069492 Total Energy = -243.3878052907695633 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10948 B = 0.00788 C = 0.00769 [cm^-1] Rotational constants: A = 3282.08972 B = 236.27074 C = 230.39897 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2679073575E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52226849342611 -2.43522e+02 1.00158e-02 @DF-RHF iter 1: -243.66297130550609 -1.40703e-01 3.16361e-04 @DF-RHF iter 2: -243.66388307519833 -9.11770e-04 5.58710e-05 DIIS @DF-RHF iter 3: -243.66394443177791 -6.13566e-05 2.06078e-05 DIIS @DF-RHF iter 4: -243.66395365592041 -9.22414e-06 5.10892e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66395458582210 -9.29902e-07 1.07338e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66395458582193 1.70530e-13 4.60048e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789538 2A -15.789452 3A -15.787258 4A -11.595778 5A -11.440132 6A -1.535240 7A -1.400498 8A -1.387180 9A -1.142997 10A -1.042027 11A -0.976996 12A -0.938380 13A -0.861732 14A -0.859009 15A -0.826264 16A -0.797619 17A -0.745569 18A -0.727204 19A -0.622306 20A -0.592885 Virtual: 21A -0.082558 22A -0.061202 23A -0.058142 24A -0.044899 25A -0.028817 26A -0.027221 27A -0.020733 28A -0.013433 29A -0.007515 30A -0.005856 31A 0.008061 32A 0.034915 33A 0.038808 34A 0.047026 35A 0.051587 36A 0.058131 37A 0.069367 38A 0.070794 39A 0.085303 40A 0.088073 41A 0.094728 42A 0.099923 43A 0.105667 44A 0.115302 45A 0.119990 46A 0.127191 47A 0.133717 48A 0.146013 49A 0.152024 50A 0.161728 51A 0.166063 52A 0.171016 53A 0.173900 54A 0.183083 55A 0.189355 56A 0.194585 57A 0.198704 58A 0.205250 59A 0.207847 60A 0.217048 61A 0.225577 62A 0.235130 63A 0.238507 64A 0.256606 65A 0.259559 66A 0.273677 67A 0.276450 68A 0.283668 69A 0.289255 70A 0.291268 71A 0.298090 72A 0.312705 73A 0.315471 74A 0.321444 75A 0.329411 76A 0.331998 77A 0.340016 78A 0.346479 79A 0.357271 80A 0.368328 81A 0.377048 82A 0.381016 83A 0.395281 84A 0.398818 85A 0.408380 86A 0.415926 87A 0.431400 88A 0.434675 89A 0.436479 90A 0.447915 91A 0.455876 92A 0.469199 93A 0.477865 94A 0.489336 95A 0.514069 96A 0.517919 97A 0.532613 98A 0.543938 99A 0.550650 100A 0.562740 101A 0.569827 102A 0.585592 103A 0.597738 104A 0.606838 105A 0.615970 106A 0.622777 107A 0.630253 108A 0.644541 109A 0.651142 110A 0.670968 111A 0.675176 112A 0.683316 113A 0.693344 114A 0.713505 115A 0.718169 116A 0.733939 117A 0.758006 118A 0.771944 119A 0.778559 120A 0.779045 121A 0.793534 122A 0.802524 123A 0.814690 124A 0.824435 125A 0.840570 126A 0.849378 127A 0.879306 128A 0.893736 129A 0.919057 130A 0.937029 131A 0.946496 132A 0.963682 133A 0.971285 134A 0.994400 135A 1.006753 136A 1.017046 137A 1.030603 138A 1.037468 139A 1.070556 140A 1.078463 141A 1.092068 142A 1.094681 143A 1.134459 144A 1.138194 145A 1.144874 146A 1.176264 147A 1.185175 148A 1.199189 149A 1.219998 150A 1.227575 151A 1.242267 152A 1.265617 153A 1.289979 154A 1.296835 155A 1.319871 156A 1.344476 157A 1.371059 158A 1.377479 159A 1.382169 160A 1.424275 161A 1.443852 162A 1.461652 163A 1.493747 164A 1.512709 165A 1.516708 166A 1.552300 167A 1.568729 168A 1.598568 169A 1.621696 170A 1.635178 171A 1.641230 172A 1.665010 173A 1.692548 174A 1.726783 175A 1.732295 176A 1.824954 177A 1.843236 178A 1.858649 179A 1.861240 180A 1.864377 181A 1.866779 182A 1.878210 183A 1.889783 184A 1.904850 185A 1.920556 186A 1.934879 187A 1.946941 188A 1.952765 189A 1.961971 190A 1.974888 191A 2.002654 192A 2.015401 193A 2.026937 194A 2.055494 195A 2.096752 196A 2.111455 197A 2.197628 198A 2.206955 199A 2.208364 200A 2.244627 201A 2.251512 202A 2.267717 203A 2.308410 204A 2.335303 205A 2.392459 206A 2.425337 207A 2.442621 208A 2.537615 209A 2.631677 210A 2.634521 211A 2.665233 212A 2.729308 213A 2.750030 214A 2.813398 215A 2.834010 216A 2.883560 217A 2.896536 218A 2.920430 219A 2.940778 220A 2.976175 221A 2.995410 222A 3.015593 223A 3.031876 224A 3.055921 225A 3.067226 226A 3.087837 227A 3.146693 228A 3.163009 229A 3.171956 230A 3.212375 231A 3.216198 232A 3.234161 233A 3.262206 234A 3.284826 235A 3.290753 236A 3.294425 237A 3.304579 238A 3.311857 239A 3.333606 240A 3.350730 241A 3.358868 242A 3.367962 243A 3.416541 244A 3.428339 245A 3.465578 246A 3.489118 247A 3.532201 248A 3.549654 249A 3.567690 250A 3.588838 251A 3.603012 252A 3.635240 253A 3.643619 254A 3.659358 255A 3.667186 256A 3.693137 257A 3.741522 258A 3.747471 259A 3.800835 260A 3.836957 261A 3.877779 262A 3.914342 263A 3.932150 264A 3.943474 265A 3.963195 266A 4.024995 267A 4.039537 268A 4.050825 269A 4.075557 270A 4.094400 271A 4.132312 272A 4.141467 273A 4.180151 274A 4.188966 275A 4.208769 276A 4.220307 277A 4.224507 278A 4.228946 279A 4.239137 280A 4.251201 281A 4.282704 282A 4.291284 283A 4.307766 284A 4.352123 285A 4.359985 286A 4.389987 287A 4.429990 288A 4.432029 289A 4.459911 290A 4.467626 291A 4.508106 292A 4.537206 293A 4.565740 294A 4.581300 295A 4.611203 296A 4.628815 297A 4.673117 298A 4.713296 299A 4.823058 300A 4.869142 301A 4.917545 302A 4.944811 303A 4.948198 304A 4.969084 305A 4.985507 306A 4.993937 307A 5.018886 308A 5.029394 309A 5.043435 310A 5.078500 311A 5.113638 312A 5.156497 313A 5.204391 314A 5.242293 315A 5.271742 316A 5.272217 317A 5.334275 318A 5.384656 319A 5.395950 320A 5.410289 321A 5.458491 322A 5.497083 323A 5.517126 324A 5.558265 325A 5.571198 326A 5.577305 327A 5.612938 328A 5.637061 329A 5.679528 330A 5.744981 331A 5.778059 332A 5.809769 333A 5.821256 334A 5.852252 335A 5.874590 336A 5.885782 337A 5.941095 338A 5.987327 339A 6.013175 340A 6.033019 341A 6.085310 342A 6.109127 343A 6.152547 344A 6.173639 345A 6.316307 346A 6.442930 347A 6.600642 348A 6.736247 349A 6.815506 350A 6.972783 351A 7.049720 352A 7.129351 353A 7.160905 354A 7.318822 355A 10.042237 356A 10.051323 357A 10.081070 358A 10.081230 359A 10.087383 360A 10.090116 361A 10.106186 362A 10.106854 363A 10.112900 364A 10.254856 365A 12.568710 366A 12.571630 367A 12.618774 368A 12.626224 369A 12.654594 370A 16.997105 371A 24.415916 372A 24.743498 373A 34.025730 374A 34.095051 375A 34.518142 376A 84.031016 377A 84.039507 378A 84.205076 379A 88.195667 380A 288.968541 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66395458582193 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4978470993673909 Two-Electron Energy = 266.3908606292180821 Total Energy = -243.6639545858219549 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0002 Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0002 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4293 Z: -0.0005 Total: 1.4295 *** tstop() called on g1 at Wed Mar 13 13:10:44 2019 Module time: user time = 95.03 seconds = 1.58 minutes system time = 0.78 seconds = 0.01 minutes total time = 57 seconds = 0.95 minutes Total time: user time = 5722.18 seconds = 95.37 minutes system time = 59.49 seconds = 0.99 minutes total time = 2029 seconds = 33.82 minutes *** tstart() called on g1 *** at Wed Mar 13 13:10:44 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639545858219265 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393361675640924 [Eh] Opposite-Spin Energy = -0.8069177044974822 [Eh] Correlation Energy = -1.0462538720615746 [Eh] Total Energy = -244.7102084578835104 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797787225213641 [Eh] SCS Opposite-Spin Energy = -0.9683012453969786 [Eh] SCS Correlation Energy = -1.0480799679183428 [Eh] SCS Total Energy = -244.7120345537402670 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:10:48 2019 Module time: user time = 10.57 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5732.75 seconds = 95.55 minutes system time = 59.83 seconds = 1.00 minutes total time = 2033 seconds = 33.88 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71020845788351) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:10:48 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10948 B = 0.00788 C = 0.00769 [cm^-1] Rotational constants: A = 3282.08972 B = 236.27074 C = 230.39897 [MHz] Nuclear repulsion = 320.505952492073675 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7428426069E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41850304353591 -2.88419e+02 1.98520e-01 @DF-RHF iter 1: -428.46695164373790 -1.40048e+02 1.93396e-01 @DF-RHF iter 2: -435.67579610639700 -7.20884e+00 1.62978e-01 DIIS @DF-RHF iter 3: -503.13086773297999 -6.74551e+01 1.00349e-01 DIIS @DF-RHF iter 4: -454.06861174930845 4.90623e+01 8.08171e-02 DIIS @DF-RHF iter 5: -517.49704495586502 -6.34284e+01 6.21425e-02 DIIS @DF-RHF iter 6: -531.52716489002341 -1.40301e+01 3.47866e-02 DIIS @DF-RHF iter 7: -539.69291884022346 -8.16575e+00 1.42865e-02 DIIS @DF-RHF iter 8: -540.18137596776978 -4.88457e-01 3.86734e-03 DIIS @DF-RHF iter 9: -540.21482260827577 -3.34466e-02 1.94219e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22789834404159 -1.30757e-02 4.28385e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22791747202484 -1.91280e-05 1.97707e-07 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22791747232316 -2.98314e-10 6.87629e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.667047 2A -15.666136 3A -15.651918 4A -11.470149 5A -11.338985 6A -7.556152 7A -5.404819 8A -5.404404 9A -5.404379 10A -2.098388 11A -2.098254 12A -2.098231 13A -2.097815 14A -2.097815 15A -1.394215 16A -1.262427 17A -1.242121 18A -1.018649 19A -0.911884 20A -0.850622 21A -0.809681 22A -0.739094 23A -0.728390 24A -0.708736 25A -0.699152 26A -0.681390 27A -0.625414 28A -0.618850 29A -0.491527 30A -0.467226 31A -0.225859 32A -0.224077 33A -0.223691 Virtual: 34A 0.107685 35A 0.135343 36A 0.140039 37A 0.147222 38A 0.176344 39A 0.194486 40A 0.218969 41A 0.226160 42A 0.235389 43A 0.296096 44A 0.360464 45A 0.442164 46A 0.450479 47A 0.491284 48A 0.541680 49A 0.588610 50A 0.616871 51A 0.636727 52A 0.649926 53A 0.666180 54A 0.677159 55A 0.688692 56A 0.715447 57A 0.730536 58A 0.745032 59A 0.769047 60A 0.770615 61A 0.771647 62A 0.772489 63A 0.807724 64A 0.812265 65A 0.833533 66A 0.843938 67A 0.851549 68A 0.871854 69A 0.896250 70A 0.918840 71A 0.960251 72A 0.985179 73A 1.008074 74A 1.049444 75A 1.055854 76A 1.078510 77A 1.090945 78A 1.242094 79A 1.260518 80A 1.334260 81A 1.335404 82A 1.416598 83A 1.422909 84A 1.435832 85A 1.510317 86A 1.527689 87A 1.550994 88A 1.577338 89A 1.629876 90A 1.723951 91A 1.785780 92A 1.868906 93A 1.916608 94A 1.969221 95A 1.999683 96A 2.015936 97A 2.049279 98A 2.075455 99A 2.082366 100A 2.100354 101A 2.132421 102A 2.144692 103A 2.184527 104A 2.220258 105A 2.234721 106A 2.288349 107A 2.393502 108A 2.448380 109A 2.536079 110A 2.553827 111A 2.554891 112A 2.621946 113A 2.684128 114A 2.729861 115A 2.755688 116A 2.785136 117A 2.817107 118A 2.900828 119A 2.913481 120A 3.052863 121A 3.104489 122A 3.182784 123A 3.229686 124A 3.256059 125A 3.294592 126A 3.320753 127A 3.384960 128A 3.473155 129A 3.516409 130A 3.543373 131A 3.939870 132A 4.003892 133A 19.318929 134A 19.328339 135A 19.422630 136A 56.556993 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22791747232316 => Energetics <= Nuclear Repulsion Energy = 320.5059524920736749 One-Electron Energy = -1485.5127455420420119 Two-Electron Energy = 624.7788755776451808 Total Energy = -540.2279174723231563 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10948 B = 0.00788 C = 0.00769 [cm^-1] Rotational constants: A = 3282.08972 B = 236.27074 C = 230.39897 [MHz] Nuclear repulsion = 320.505952492073675 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2679073575E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36691104916861 -5.40367e+02 1.00518e-02 @DF-RHF iter 1: -540.51876288785661 -1.51852e-01 3.36715e-04 @DF-RHF iter 2: -540.52047486456354 -1.71198e-03 6.71357e-05 DIIS @DF-RHF iter 3: -540.52062210091822 -1.47236e-04 2.76380e-05 DIIS @DF-RHF iter 4: -540.52064251114609 -2.04102e-05 8.01893e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.52064587059419 -3.35945e-06 6.93675e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.52064587059726 -3.06954e-12 5.48705e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.663074 2A -15.662231 3A -15.647904 4A -11.464574 5A -11.330235 6A -7.580774 7A -5.429018 8A -5.429000 9A -5.428912 10A -2.122972 11A -2.122971 12A -2.122885 13A -2.122859 14A -2.122835 15A -1.403832 16A -1.272747 17A -1.253359 18A -1.024749 19A -0.915389 20A -0.847434 21A -0.806812 22A -0.735474 23A -0.727307 24A -0.725384 25A -0.700443 26A -0.676591 27A -0.623287 28A -0.616576 29A -0.489956 30A -0.465393 31A -0.245860 32A -0.243381 33A -0.243158 Virtual: 34A 0.027515 35A 0.050078 36A 0.054840 37A 0.077233 38A 0.087789 39A 0.091716 40A 0.101361 41A 0.105434 42A 0.107130 43A 0.114922 44A 0.137961 45A 0.141985 46A 0.147839 47A 0.156245 48A 0.161727 49A 0.184052 50A 0.190345 51A 0.199902 52A 0.208258 53A 0.215017 54A 0.226179 55A 0.233588 56A 0.236957 57A 0.251769 58A 0.262421 59A 0.264246 60A 0.266950 61A 0.277527 62A 0.283485 63A 0.290354 64A 0.294541 65A 0.302885 66A 0.305763 67A 0.311029 68A 0.313224 69A 0.322879 70A 0.331808 71A 0.337834 72A 0.339501 73A 0.352449 74A 0.362737 75A 0.363257 76A 0.371295 77A 0.385677 78A 0.393878 79A 0.399749 80A 0.404921 81A 0.409334 82A 0.421803 83A 0.422643 84A 0.431926 85A 0.440304 86A 0.442210 87A 0.455170 88A 0.460099 89A 0.464292 90A 0.465847 91A 0.479747 92A 0.492101 93A 0.499747 94A 0.507314 95A 0.514155 96A 0.524155 97A 0.533339 98A 0.538462 99A 0.549096 100A 0.551101 101A 0.556409 102A 0.574676 103A 0.577378 104A 0.584097 105A 0.598889 106A 0.604776 107A 0.609952 108A 0.618518 109A 0.623416 110A 0.632265 111A 0.645223 112A 0.658137 113A 0.680753 114A 0.683964 115A 0.697336 116A 0.711789 117A 0.712542 118A 0.733573 119A 0.746748 120A 0.754326 121A 0.766904 122A 0.803092 123A 0.827248 124A 0.828924 125A 0.843871 126A 0.862877 127A 0.877002 128A 0.888027 129A 0.889586 130A 0.899013 131A 0.916250 132A 0.932791 133A 0.943745 134A 0.949117 135A 0.963372 136A 0.982035 137A 1.003583 138A 1.012368 139A 1.039252 140A 1.061664 141A 1.077305 142A 1.084212 143A 1.088386 144A 1.115871 145A 1.126760 146A 1.140491 147A 1.151335 148A 1.161456 149A 1.185095 150A 1.190774 151A 1.198929 152A 1.224991 153A 1.242829 154A 1.252990 155A 1.253766 156A 1.262169 157A 1.273485 158A 1.276497 159A 1.289950 160A 1.298787 161A 1.318004 162A 1.325218 163A 1.343709 164A 1.345952 165A 1.369882 166A 1.384370 167A 1.390458 168A 1.406552 169A 1.410431 170A 1.424670 171A 1.434224 172A 1.471243 173A 1.492031 174A 1.499392 175A 1.504995 176A 1.551609 177A 1.558408 178A 1.588920 179A 1.605565 180A 1.615498 181A 1.638898 182A 1.642672 183A 1.652566 184A 1.681893 185A 1.688782 186A 1.728284 187A 1.736117 188A 1.747060 189A 1.757513 190A 1.778746 191A 1.803896 192A 1.834097 193A 1.843845 194A 1.894992 195A 1.929567 196A 1.931071 197A 1.961621 198A 1.981307 199A 1.987302 200A 1.991496 201A 2.037008 202A 2.054944 203A 2.056168 204A 2.089256 205A 2.115365 206A 2.127831 207A 2.139677 208A 2.171702 209A 2.190126 210A 2.238784 211A 2.324452 212A 2.371533 213A 2.426480 214A 2.513975 215A 2.549241 216A 2.571623 217A 2.660463 218A 2.752775 219A 2.755080 220A 2.795804 221A 2.851480 222A 2.875001 223A 2.930572 224A 2.961710 225A 3.001086 226A 3.017318 227A 3.034882 228A 3.057843 229A 3.096336 230A 3.105390 231A 3.139941 232A 3.156038 233A 3.180039 234A 3.192474 235A 3.213913 236A 3.263522 237A 3.278798 238A 3.293490 239A 3.334396 240A 3.340382 241A 3.362117 242A 3.385776 243A 3.409024 244A 3.419185 245A 3.422229 246A 3.431284 247A 3.442193 248A 3.455157 249A 3.472670 250A 3.486400 251A 3.488438 252A 3.536131 253A 3.551616 254A 3.586839 255A 3.596968 256A 3.633924 257A 3.634226 258A 3.638215 259A 3.644410 260A 3.649257 261A 3.669025 262A 3.679934 263A 3.681075 264A 3.693171 265A 3.703669 266A 3.722757 267A 3.748976 268A 3.760512 269A 3.770883 270A 3.774347 271A 3.795362 272A 3.817018 273A 3.866480 274A 3.872640 275A 3.921521 276A 3.963663 277A 3.993721 278A 4.043938 279A 4.052916 280A 4.065024 281A 4.102715 282A 4.143268 283A 4.167519 284A 4.175183 285A 4.208995 286A 4.225059 287A 4.259371 288A 4.266037 289A 4.301506 290A 4.331493 291A 4.341704 292A 4.342121 293A 4.349975 294A 4.360916 295A 4.384040 296A 4.408924 297A 4.415214 298A 4.439646 299A 4.474875 300A 4.482040 301A 4.509447 302A 4.550920 303A 4.554466 304A 4.572226 305A 4.586799 306A 4.631692 307A 4.662390 308A 4.688566 309A 4.704379 310A 4.734217 311A 4.749790 312A 4.786753 313A 4.842883 314A 4.941523 315A 4.953927 316A 4.993509 317A 5.034224 318A 5.067859 319A 5.085785 320A 5.105974 321A 5.113517 322A 5.119819 323A 5.144566 324A 5.154642 325A 5.169613 326A 5.216066 327A 5.242409 328A 5.284315 329A 5.323636 330A 5.364997 331A 5.389373 332A 5.393791 333A 5.462800 334A 5.501832 335A 5.524970 336A 5.537569 337A 5.579283 338A 5.619542 339A 5.643183 340A 5.681894 341A 5.686819 342A 5.699163 343A 5.737192 344A 5.753290 345A 5.804412 346A 5.875882 347A 5.901888 348A 5.939053 349A 5.948558 350A 5.967282 351A 6.003092 352A 6.004264 353A 6.074153 354A 6.115609 355A 6.146208 356A 6.161937 357A 6.213698 358A 6.232472 359A 6.278667 360A 6.303942 361A 6.445708 362A 6.569498 363A 6.729850 364A 6.863878 365A 6.946626 366A 7.105107 367A 7.181267 368A 7.258256 369A 7.291591 370A 7.449315 371A 24.546496 372A 24.854009 373A 34.154136 374A 34.227059 375A 34.648623 376A 35.397031 377A 35.404313 378A 35.548510 379A 43.717141 380A 118.857792 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.52064587059726 => Energetics <= Nuclear Repulsion Energy = 320.5059524920736749 One-Electron Energy = -1485.5184447613391967 Two-Electron Energy = 624.4918463986682582 Total Energy = -540.5206458705972636 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 170.0754 Electronic Dipole Moment: [e a0] X: -30.7245 Y: -82.7286 Z: -175.9527 Dipole Moment: [e a0] X: -1.0201 Y: -2.2461 Z: -5.8773 Total: 6.3740 Dipole Moment: [D] X: -2.5929 Y: -5.7091 Z: -14.9386 Total: 16.2012 *** tstop() called on g1 at Wed Mar 13 13:11:47 2019 Module time: user time = 112.18 seconds = 1.87 minutes system time = 1.13 seconds = 0.02 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 5844.94 seconds = 97.42 minutes system time = 60.96 seconds = 1.02 minutes total time = 2092 seconds = 34.87 minutes *** tstart() called on g1 *** at Wed Mar 13 13:11:47 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5206458705972636 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4547885928396420 [Eh] Opposite-Spin Energy = -1.1925759846710926 [Eh] Correlation Energy = -1.6473645775107346 [Eh] Total Energy = -542.1680104481080207 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1515961976132140 [Eh] SCS Opposite-Spin Energy = -1.4310911816053111 [Eh] SCS Correlation Energy = -1.5826873792185252 [Eh] SCS Total Energy = -542.1033332498158188 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:11:52 2019 Module time: user time = 13.73 seconds = 0.23 minutes system time = 0.45 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5858.67 seconds = 97.64 minutes system time = 61.41 seconds = 1.02 minutes total time = 2097 seconds = 34.95 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16801044810802) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.048030455429 0.000000000000 0.000000000000 2 -542.168010448108 -75.288585215980 -75.288585215980 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.6 -75.288585 Molecule: Setting geometry variable R to 3.700000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:11:53 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10871 B = 0.00756 C = 0.00737 [cm^-1] Rotational constants: A = 3259.07637 B = 226.56075 C = 221.07419 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7481814749E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061412798922 -3.09706e+01 1.92957e-01 @DF-RHF iter 1: -167.10101887817720 -1.36130e+02 2.10760e-01 @DF-RHF iter 2: -290.12710466901603 -1.23026e+02 1.21807e-01 DIIS @DF-RHF iter 3: -295.13671977241711 -5.00962e+00 2.60730e-02 DIIS @DF-RHF iter 4: -296.66790189513216 -1.53118e+00 6.51978e-03 DIIS @DF-RHF iter 5: -296.72308885533545 -5.51870e-02 1.23022e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72682444043568 -3.73559e-03 2.64235e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72683151304687 -7.07261e-06 8.84820e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72683151312577 -7.88987e-11 3.62386e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.437959 2A -5.286503 3A -5.286245 4A -5.286229 5A -1.980027 6A -1.979945 7A -1.979929 8A -1.979657 9A -1.979657 10A -0.584423 11A -0.105828 12A -0.105790 13A -0.104984 Virtual: 14A 0.192343 15A 0.248456 16A 0.268665 17A 0.323812 18A 0.333455 19A 0.343338 20A 0.392231 21A 0.426709 22A 0.444481 23A 0.495588 24A 0.515484 25A 0.578548 26A 0.602353 27A 0.622481 28A 0.643690 29A 0.670510 30A 0.703396 31A 0.734233 32A 0.762784 33A 0.789875 34A 0.806600 35A 0.828217 36A 0.846049 37A 0.857692 38A 0.866755 39A 0.883846 40A 0.887879 41A 0.889373 42A 0.891792 43A 0.902025 44A 0.969326 45A 1.016271 46A 1.030920 47A 1.051765 48A 1.111451 49A 1.204577 50A 1.221998 51A 1.342705 52A 1.387533 53A 1.622964 54A 1.690025 55A 1.764911 56A 1.809546 57A 1.858653 58A 1.861271 59A 1.891861 60A 1.960156 61A 2.041360 62A 2.052557 63A 2.152183 64A 2.167458 65A 2.176601 66A 2.189167 67A 2.249004 68A 2.279959 69A 2.283000 70A 2.321377 71A 2.323227 72A 2.378052 73A 2.399035 74A 2.434681 75A 2.463169 76A 2.473627 77A 2.499499 78A 2.530139 79A 2.569173 80A 2.686382 81A 2.741134 82A 2.766032 83A 2.820599 84A 2.844082 85A 2.953400 86A 2.960061 87A 2.988115 88A 3.052122 89A 3.068217 90A 3.156672 91A 3.223461 92A 3.236872 93A 3.285726 94A 3.324187 95A 3.361823 96A 3.458313 97A 3.534448 98A 3.545919 99A 3.608521 100A 3.684429 101A 3.985718 102A 4.032407 103A 4.055694 104A 4.110543 105A 4.152841 106A 4.191907 107A 4.236262 108A 4.328902 109A 4.360663 110A 4.392562 111A 4.465749 112A 4.472254 113A 4.489242 114A 4.547057 115A 4.711907 116A 4.873388 117A 4.979354 118A 5.094807 119A 5.138498 120A 5.269865 121A 5.298194 122A 5.514936 123A 5.928260 124A 6.290413 125A 6.313453 126A 6.414297 127A 6.441258 128A 19.435144 129A 19.443064 130A 19.519814 131A 19.566111 132A 19.767082 133A 26.780548 134A 26.926651 135A 27.028193 136A 56.669073 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72683151312577 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2593120975795955 Two-Electron Energy = 228.5324805844537934 Total Energy = -296.7268315131258305 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10871 B = 0.00756 C = 0.00737 [cm^-1] Rotational constants: A = 3259.07637 B = 226.56075 C = 221.07419 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2706065573E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73128112968209 -2.96731e+02 8.94322e-04 @DF-RHF iter 1: -296.74247136270100 -1.11902e-02 1.16885e-04 @DF-RHF iter 2: -296.74344442590564 -9.73063e-04 3.57736e-05 DIIS @DF-RHF iter 3: -296.74357462476883 -1.30199e-04 8.29973e-06 DIIS @DF-RHF iter 4: -296.74357835048801 -3.72572e-06 3.00557e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357893805609 -5.87568e-07 2.15829e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357893805660 -5.11591e-13 2.09001e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464601 2A -5.312787 3A -5.312785 4A -5.312785 5A -2.006687 6A -2.006685 7A -2.006685 8A -2.006680 9A -2.006680 10A -0.607680 11A -0.126072 12A -0.126067 13A -0.126037 Virtual: 14A 0.131499 15A 0.162006 16A 0.174884 17A 0.179366 18A 0.189422 19A 0.196328 20A 0.207855 21A 0.220738 22A 0.227753 23A 0.252939 24A 0.259624 25A 0.277076 26A 0.291650 27A 0.292877 28A 0.299908 29A 0.316042 30A 0.327116 31A 0.332198 32A 0.337544 33A 0.347533 34A 0.358689 35A 0.360726 36A 0.365344 37A 0.377321 38A 0.386990 39A 0.391989 40A 0.401741 41A 0.405692 42A 0.415608 43A 0.425303 44A 0.426852 45A 0.440303 46A 0.442248 47A 0.452049 48A 0.460900 49A 0.467063 50A 0.477238 51A 0.481964 52A 0.487245 53A 0.505856 54A 0.507097 55A 0.519110 56A 0.523546 57A 0.533858 58A 0.543238 59A 0.551958 60A 0.564784 61A 0.568370 62A 0.574571 63A 0.581527 64A 0.583023 65A 0.590192 66A 0.595571 67A 0.611515 68A 0.613099 69A 0.616364 70A 0.627536 71A 0.655079 72A 0.664340 73A 0.676177 74A 0.683695 75A 0.689803 76A 0.698856 77A 0.706028 78A 0.713580 79A 0.720021 80A 0.722368 81A 0.731372 82A 0.739288 83A 0.750243 84A 0.772117 85A 0.773218 86A 0.790372 87A 0.796923 88A 0.813785 89A 0.819173 90A 0.828694 91A 0.837050 92A 0.845777 93A 0.860139 94A 0.865671 95A 0.885173 96A 0.893576 97A 0.900593 98A 0.908032 99A 0.917795 100A 0.934670 101A 0.946920 102A 0.965489 103A 0.968080 104A 0.983515 105A 1.004831 106A 1.028830 107A 1.040691 108A 1.057261 109A 1.069910 110A 1.106662 111A 1.114151 112A 1.137051 113A 1.148873 114A 1.165424 115A 1.209653 116A 1.252569 117A 1.330674 118A 1.355628 119A 1.371615 120A 1.383130 121A 1.387286 122A 1.388100 123A 1.395534 124A 1.395778 125A 1.404147 126A 1.417522 127A 1.433990 128A 1.443815 129A 1.448799 130A 1.471164 131A 1.481341 132A 1.490205 133A 1.491680 134A 1.507272 135A 1.523649 136A 1.528393 137A 1.543648 138A 1.545027 139A 1.581132 140A 1.594474 141A 1.605942 142A 1.611297 143A 1.637534 144A 1.640465 145A 1.644636 146A 1.646743 147A 1.673693 148A 1.681589 149A 1.687252 150A 1.700480 151A 1.723510 152A 1.729180 153A 1.733483 154A 1.741455 155A 1.751228 156A 1.754539 157A 1.766171 158A 1.783894 159A 1.796965 160A 1.812559 161A 1.841838 162A 1.854731 163A 1.884246 164A 1.897507 165A 1.900120 166A 1.923830 167A 1.940330 168A 1.953802 169A 1.967805 170A 1.972816 171A 2.023203 172A 2.041028 173A 2.044471 174A 2.056993 175A 2.065457 176A 2.105360 177A 2.114653 178A 2.124742 179A 2.162646 180A 2.177281 181A 2.194262 182A 2.196768 183A 2.250837 184A 2.269406 185A 2.273486 186A 2.296424 187A 2.407233 188A 2.429366 189A 2.497596 190A 2.508219 191A 2.531167 192A 2.559483 193A 2.587780 194A 2.618225 195A 2.640906 196A 2.714944 197A 2.727179 198A 2.797212 199A 2.843462 200A 2.903123 201A 2.973609 202A 3.019409 203A 3.165186 204A 3.217276 205A 3.227829 206A 3.342307 207A 3.374611 208A 3.585365 209A 3.623046 210A 3.732033 211A 3.749909 212A 3.750190 213A 3.757060 214A 3.758728 215A 3.763499 216A 3.780306 217A 3.784037 218A 3.811639 219A 3.816519 220A 3.865301 221A 3.937027 222A 3.946072 223A 3.966291 224A 3.981935 225A 4.000349 226A 4.005986 227A 4.038998 228A 4.053310 229A 4.128346 230A 4.130661 231A 4.135772 232A 4.156564 233A 4.174202 234A 4.234734 235A 4.274361 236A 4.296337 237A 4.305685 238A 4.328533 239A 4.351963 240A 4.359948 241A 4.433097 242A 4.436430 243A 4.472461 244A 4.487938 245A 4.503585 246A 4.508845 247A 4.556276 248A 4.598085 249A 4.607374 250A 4.660364 251A 4.693116 252A 4.703510 253A 4.713447 254A 4.719284 255A 4.743940 256A 4.753882 257A 4.777506 258A 4.791082 259A 4.806557 260A 4.813267 261A 4.825178 262A 4.841622 263A 4.850717 264A 4.892272 265A 4.901901 266A 4.912572 267A 4.922439 268A 4.940110 269A 4.946621 270A 4.958808 271A 4.960773 272A 4.968917 273A 4.984285 274A 4.990265 275A 4.995875 276A 5.003440 277A 5.032312 278A 5.038350 279A 5.066772 280A 5.083528 281A 5.085322 282A 5.122904 283A 5.134557 284A 5.144932 285A 5.162159 286A 5.186499 287A 5.222050 288A 5.249944 289A 5.287600 290A 5.296485 291A 5.341731 292A 5.349396 293A 5.376094 294A 5.422924 295A 5.486943 296A 5.516118 297A 5.542355 298A 5.549602 299A 5.600161 300A 5.625091 301A 5.671300 302A 5.737172 303A 5.842065 304A 5.897224 305A 5.919775 306A 5.968309 307A 5.995123 308A 6.026626 309A 6.128414 310A 6.144171 311A 6.255691 312A 6.272095 313A 6.298182 314A 6.383954 315A 6.413451 316A 6.443268 317A 6.516841 318A 6.544848 319A 6.545025 320A 6.587108 321A 6.622841 322A 6.671545 323A 6.683475 324A 6.830846 325A 6.832326 326A 6.848398 327A 6.864517 328A 6.993593 329A 7.040137 330A 7.122521 331A 7.171563 332A 7.194799 333A 7.312168 334A 7.372534 335A 7.383432 336A 7.423289 337A 7.449691 338A 7.492658 339A 7.519747 340A 7.552471 341A 7.633378 342A 7.663762 343A 7.667005 344A 7.741808 345A 7.823759 346A 7.915870 347A 7.951009 348A 7.986741 349A 8.015609 350A 8.116775 351A 8.168581 352A 8.238345 353A 8.396764 354A 8.437591 355A 8.752725 356A 8.795357 357A 8.890810 358A 8.921107 359A 9.000622 360A 9.503979 361A 9.526770 362A 9.581962 363A 9.647141 364A 9.878615 365A 9.902573 366A 11.537324 367A 11.742829 368A 15.013723 369A 15.069554 370A 15.412596 371A 35.510523 372A 35.516932 373A 35.646130 374A 43.823531 375A 67.445434 376A 67.621607 377A 94.771905 378A 94.853658 379A 95.292722 380A 118.971405 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357893805660 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6426970234967939 Two-Electron Energy = 227.8991180854401648 Total Energy = -296.7435789380566575 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 174.7997 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -181.7929 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -6.9933 Total: 7.7902 Dipole Moment: [D] X: -3.0207 Y: -8.1848 Z: -17.7751 Total: 19.8008 *** tstop() called on g1 at Wed Mar 13 13:12:25 2019 Module time: user time = 86.10 seconds = 1.43 minutes system time = 0.53 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 5945.16 seconds = 99.09 minutes system time = 61.94 seconds = 1.03 minutes total time = 2130 seconds = 35.50 minutes *** tstart() called on g1 *** at Wed Mar 13 13:12:25 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435789380566007 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2121863232105582 [Eh] Opposite-Spin Energy = -0.3817455357556578 [Eh] Correlation Energy = -0.5939318589662161 [Eh] Total Energy = -297.3375107970228441 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707287744035194 [Eh] SCS Opposite-Spin Energy = -0.4580946429067894 [Eh] SCS Correlation Energy = -0.5288234173103088 [Eh] SCS Total Energy = -297.2724023553669213 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:12:28 2019 Module time: user time = 9.66 seconds = 0.16 minutes system time = 0.27 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 5954.82 seconds = 99.25 minutes system time = 62.21 seconds = 1.04 minutes total time = 2133 seconds = 35.55 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33751079702284) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:12:28 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10871 B = 0.00756 C = 0.00737 [cm^-1] Rotational constants: A = 3259.07637 B = 226.56075 C = 221.07419 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7481814749E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127095692318 -2.41091e+02 6.44823e-02 @DF-RHF iter 1: -243.22992204862450 -2.13865e+00 8.12775e-03 @DF-RHF iter 2: -243.36138516645792 -1.31463e-01 3.33749e-03 DIIS @DF-RHF iter 3: -243.38532452619006 -2.39394e-02 7.94482e-04 DIIS @DF-RHF iter 4: -243.38759362285950 -2.26910e-03 1.98632e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38776914297739 -1.75520e-04 6.44748e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38776914480908 -1.83169e-09 3.59464e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794156 2A -15.792783 3A -15.792436 4A -11.601459 5A -11.447675 6A -1.525838 7A -1.390183 8A -1.376125 9A -1.136333 10A -1.038177 11A -0.980313 12A -0.941074 13A -0.865499 14A -0.861974 15A -0.828199 16A -0.801567 17A -0.746984 18A -0.728067 19A -0.624123 20A -0.594663 Virtual: 21A -0.019518 22A 0.005795 23A 0.021696 24A 0.026578 25A 0.046508 26A 0.060688 27A 0.080394 28A 0.109854 29A 0.116138 30A 0.120119 31A 0.144261 32A 0.151577 33A 0.155838 34A 0.184674 35A 0.256418 36A 0.316249 37A 0.324822 38A 0.372185 39A 0.476160 40A 0.496910 41A 0.519100 42A 0.544911 43A 0.552534 44A 0.564579 45A 0.588974 46A 0.696782 47A 0.701377 48A 0.723281 49A 0.724079 50A 0.742429 51A 0.775219 52A 0.787238 53A 0.809850 54A 0.832930 55A 0.858019 56A 0.879945 57A 0.898473 58A 0.911451 59A 0.932845 60A 0.941278 61A 0.962677 62A 0.966196 63A 0.967220 64A 0.980634 65A 0.999493 66A 1.070923 67A 1.080029 68A 1.095574 69A 1.118270 70A 1.166880 71A 1.209592 72A 1.219889 73A 1.288486 74A 1.296380 75A 1.300098 76A 1.378564 77A 1.397536 78A 1.420191 79A 1.444539 80A 1.514993 81A 1.618207 82A 1.667070 83A 1.744135 84A 1.785090 85A 1.851693 86A 1.884315 87A 1.892683 88A 1.927570 89A 1.944916 90A 1.955050 91A 1.978172 92A 2.004132 93A 2.018415 94A 2.067386 95A 2.095728 96A 2.106881 97A 2.166441 98A 2.269221 99A 2.332019 100A 2.415971 101A 2.423507 102A 2.432033 103A 2.501928 104A 2.561208 105A 2.597786 106A 2.630104 107A 2.652394 108A 2.685946 109A 2.778013 110A 2.801340 111A 2.927211 112A 2.972559 113A 3.067573 114A 3.115440 115A 3.139944 116A 3.165737 117A 3.185543 118A 3.257227 119A 3.338115 120A 3.385819 121A 3.419189 122A 3.808861 123A 3.873426 124A 7.720657 125A 7.724066 126A 7.759511 127A 9.156975 128A 10.148364 129A 10.148458 130A 10.150978 131A 10.151463 132A 10.165018 133A 53.948234 134A 53.961970 135A 54.113018 136A 128.367206 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38776914480908 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9263481892255641 Two-Electron Energy = 266.0955471600890974 Total Energy = -243.3877691448091127 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10871 B = 0.00756 C = 0.00737 [cm^-1] Rotational constants: A = 3259.07637 B = 226.56075 C = 221.07419 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2706065573E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52225168600367 -2.43522e+02 1.00149e-02 @DF-RHF iter 1: -243.66296681203949 -1.40715e-01 3.16372e-04 @DF-RHF iter 2: -243.66388105027468 -9.14238e-04 5.58955e-05 DIIS @DF-RHF iter 3: -243.66394265186523 -6.16016e-05 2.06123e-05 DIIS @DF-RHF iter 4: -243.66395190193390 -9.25007e-06 5.12980e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66395284166848 -9.39735e-07 1.08332e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66395284166856 -8.52651e-14 5.16526e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789539 2A -15.789453 3A -15.787263 4A -11.595776 5A -11.440132 6A -1.535241 7A -1.400499 8A -1.387181 9A -1.142998 10A -1.042028 11A -0.976997 12A -0.938382 13A -0.861732 14A -0.859010 15A -0.826264 16A -0.797619 17A -0.745569 18A -0.727204 19A -0.622306 20A -0.592885 Virtual: 21A -0.082613 22A -0.060798 23A -0.057856 24A -0.044381 25A -0.028688 26A -0.027369 27A -0.020885 28A -0.013630 29A -0.007630 30A -0.005855 31A 0.007115 32A 0.034932 33A 0.038717 34A 0.047035 35A 0.051096 36A 0.058042 37A 0.069000 38A 0.070645 39A 0.084936 40A 0.087983 41A 0.094209 42A 0.100111 43A 0.105224 44A 0.115320 45A 0.120268 46A 0.127497 47A 0.133157 48A 0.145049 49A 0.151587 50A 0.161475 51A 0.165605 52A 0.169975 53A 0.173193 54A 0.182242 55A 0.188510 56A 0.193907 57A 0.197782 58A 0.204494 59A 0.206655 60A 0.215552 61A 0.225205 62A 0.234172 63A 0.238125 64A 0.255325 65A 0.259362 66A 0.272042 67A 0.275571 68A 0.282764 69A 0.288110 70A 0.290555 71A 0.297618 72A 0.311622 73A 0.314506 74A 0.320404 75A 0.328896 76A 0.331448 77A 0.339530 78A 0.346176 79A 0.353672 80A 0.367140 81A 0.376964 82A 0.380192 83A 0.394314 84A 0.398902 85A 0.408050 86A 0.415564 87A 0.431237 88A 0.434301 89A 0.436177 90A 0.447218 91A 0.455183 92A 0.469404 93A 0.477058 94A 0.488934 95A 0.513744 96A 0.517876 97A 0.532674 98A 0.543070 99A 0.550299 100A 0.560949 101A 0.570659 102A 0.585244 103A 0.596716 104A 0.606279 105A 0.615338 106A 0.622055 107A 0.627833 108A 0.643147 109A 0.647651 110A 0.667692 111A 0.671921 112A 0.680071 113A 0.691356 114A 0.711590 115A 0.717898 116A 0.733432 117A 0.757081 118A 0.771187 119A 0.773963 120A 0.778239 121A 0.790495 122A 0.800261 123A 0.814226 124A 0.821595 125A 0.840553 126A 0.847123 127A 0.877884 128A 0.892038 129A 0.919008 130A 0.936423 131A 0.945569 132A 0.963424 133A 0.970103 134A 0.995696 135A 1.006295 136A 1.014769 137A 1.029629 138A 1.033569 139A 1.070340 140A 1.076290 141A 1.085262 142A 1.091401 143A 1.133006 144A 1.136877 145A 1.145596 146A 1.174530 147A 1.181095 148A 1.198999 149A 1.216719 150A 1.224003 151A 1.240259 152A 1.265352 153A 1.289561 154A 1.296358 155A 1.317907 156A 1.343212 157A 1.370292 158A 1.377370 159A 1.380655 160A 1.422620 161A 1.441406 162A 1.461480 163A 1.493367 164A 1.512422 165A 1.515420 166A 1.551809 167A 1.568737 168A 1.598126 169A 1.622071 170A 1.634323 171A 1.641135 172A 1.664646 173A 1.691849 174A 1.725683 175A 1.731882 176A 1.830755 177A 1.841150 178A 1.860048 179A 1.861995 180A 1.864830 181A 1.866185 182A 1.876197 183A 1.886422 184A 1.902939 185A 1.921513 186A 1.934710 187A 1.942306 188A 1.950750 189A 1.957977 190A 1.974619 191A 1.997211 192A 2.009981 193A 2.020391 194A 2.052042 195A 2.076292 196A 2.108307 197A 2.197151 198A 2.206351 199A 2.207197 200A 2.241851 201A 2.248062 202A 2.261718 203A 2.305318 204A 2.324707 205A 2.389011 206A 2.424626 207A 2.442234 208A 2.536705 209A 2.626435 210A 2.632263 211A 2.660608 212A 2.725961 213A 2.747784 214A 2.812109 215A 2.833244 216A 2.883170 217A 2.895141 218A 2.920200 219A 2.939453 220A 2.975787 221A 2.995266 222A 3.014502 223A 3.031306 224A 3.054569 225A 3.066174 226A 3.086737 227A 3.145982 228A 3.162316 229A 3.170148 230A 3.210490 231A 3.214628 232A 3.234043 233A 3.262136 234A 3.283968 235A 3.290554 236A 3.294278 237A 3.304029 238A 3.310349 239A 3.332540 240A 3.347318 241A 3.358494 242A 3.367521 243A 3.416155 244A 3.428175 245A 3.465247 246A 3.489001 247A 3.530847 248A 3.549555 249A 3.567271 250A 3.588574 251A 3.600917 252A 3.634544 253A 3.642820 254A 3.659237 255A 3.666511 256A 3.692830 257A 3.741132 258A 3.746099 259A 3.800591 260A 3.834905 261A 3.877516 262A 3.912399 263A 3.931785 264A 3.943189 265A 3.957221 266A 4.024422 267A 4.038350 268A 4.050223 269A 4.073832 270A 4.092128 271A 4.130115 272A 4.140776 273A 4.177923 274A 4.184866 275A 4.207947 276A 4.219099 277A 4.222922 278A 4.227169 279A 4.238468 280A 4.250842 281A 4.280446 282A 4.290692 283A 4.307429 284A 4.351608 285A 4.358918 286A 4.389773 287A 4.429753 288A 4.431758 289A 4.459745 290A 4.466978 291A 4.507868 292A 4.535936 293A 4.565288 294A 4.580454 295A 4.610248 296A 4.628565 297A 4.672895 298A 4.713218 299A 4.822825 300A 4.868893 301A 4.917498 302A 4.944530 303A 4.947814 304A 4.968447 305A 4.985301 306A 4.993531 307A 5.018659 308A 5.028875 309A 5.043128 310A 5.078039 311A 5.112668 312A 5.154658 313A 5.204117 314A 5.242081 315A 5.271574 316A 5.272006 317A 5.334084 318A 5.384582 319A 5.395479 320A 5.409060 321A 5.458380 322A 5.496944 323A 5.516859 324A 5.557859 325A 5.570947 326A 5.576825 327A 5.612733 328A 5.636514 329A 5.679223 330A 5.744886 331A 5.777591 332A 5.808567 333A 5.820539 334A 5.852142 335A 5.873384 336A 5.885482 337A 5.940953 338A 5.987101 339A 6.013119 340A 6.032801 341A 6.085282 342A 6.108980 343A 6.152003 344A 6.173438 345A 6.316118 346A 6.442761 347A 6.600480 348A 6.736081 349A 6.815389 350A 6.972336 351A 7.049448 352A 7.128353 353A 7.160686 354A 7.318810 355A 10.040762 356A 10.049000 357A 10.082769 358A 10.082910 359A 10.087579 360A 10.089937 361A 10.103544 362A 10.104815 363A 10.112244 364A 10.230969 365A 12.568983 366A 12.571436 367A 12.615088 368A 12.621522 369A 12.651493 370A 16.988935 371A 24.415402 372A 24.742821 373A 34.024465 374A 34.092741 375A 34.518019 376A 84.029858 377A 84.037389 378A 84.187198 379A 88.185345 380A 288.961898 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66395284166856 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4978122389089776 Two-Electron Energy = 266.3908275129130629 Total Energy = -243.6639528416685607 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0002 Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0002 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4293 Z: -0.0006 Total: 1.4295 *** tstop() called on g1 at Wed Mar 13 13:13:14 2019 Module time: user time = 91.93 seconds = 1.53 minutes system time = 0.76 seconds = 0.01 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 6046.76 seconds = 100.78 minutes system time = 62.97 seconds = 1.05 minutes total time = 2179 seconds = 36.32 minutes *** tstart() called on g1 *** at Wed Mar 13 13:13:14 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639528416685607 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393302551070068 [Eh] Opposite-Spin Energy = -0.8068966881216939 [Eh] Correlation Energy = -1.0462269432287008 [Eh] Total Energy = -244.7101797848972637 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797767517023356 [Eh] SCS Opposite-Spin Energy = -0.9682760257460327 [Eh] SCS Correlation Energy = -1.0480527774483683 [Eh] SCS Total Energy = -244.7120056191169226 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:13:19 2019 Module time: user time = 10.60 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6057.36 seconds = 100.96 minutes system time = 63.31 seconds = 1.06 minutes total time = 2184 seconds = 36.40 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71017978489726) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:13:19 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10871 B = 0.00756 C = 0.00737 [cm^-1] Rotational constants: A = 3259.07637 B = 226.56075 C = 221.07419 [MHz] Nuclear repulsion = 317.863681577393379 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7481814749E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41772584648629 -2.88418e+02 1.97614e-01 @DF-RHF iter 1: -427.95354212705598 -1.39536e+02 1.93329e-01 @DF-RHF iter 2: -435.17621594938294 -7.22267e+00 1.62712e-01 DIIS @DF-RHF iter 3: -503.65665292687146 -6.84804e+01 9.89834e-02 DIIS @DF-RHF iter 4: -452.33116812293372 5.13255e+01 7.80504e-02 DIIS @DF-RHF iter 5: -516.50251508527367 -6.41713e+01 6.50206e-02 DIIS @DF-RHF iter 6: -523.64978201562121 -7.14727e+00 4.45659e-02 DIIS @DF-RHF iter 7: -539.81268953690062 -1.61629e+01 1.24665e-02 DIIS @DF-RHF iter 8: -540.19644160564849 -3.83752e-01 3.42481e-03 DIIS @DF-RHF iter 9: -540.21939967007097 -2.29581e-02 1.52208e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22691725343930 -7.51758e-03 1.98687e-05 SOSCF, nmicro = 9 @DF-RHF iter 11: -540.22692107265584 -3.81922e-06 3.56048e-08 SOSCF, nmicro = 9 @DF-RHF iter 12: -540.22692107266460 -8.75389e-12 2.96487e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.669546 2A -15.668602 3A -15.655297 4A -11.472959 5A -11.340618 6A -7.554120 7A -5.402819 8A -5.402350 9A -5.402325 10A -2.096379 11A -2.096227 12A -2.096203 13A -2.095729 14A -2.095728 15A -1.396943 16A -1.264930 17A -1.245025 18A -1.020699 19A -0.914350 20A -0.853263 21A -0.812434 22A -0.741510 23A -0.731307 24A -0.708208 25A -0.699445 26A -0.683626 27A -0.627683 28A -0.620539 29A -0.494122 30A -0.469753 31A -0.223866 32A -0.221800 33A -0.221522 Virtual: 34A 0.105619 35A 0.133274 36A 0.137644 37A 0.145208 38A 0.174097 39A 0.192572 40A 0.217414 41A 0.224729 42A 0.233431 43A 0.294234 44A 0.356803 45A 0.439837 46A 0.448187 47A 0.489042 48A 0.541010 49A 0.587234 50A 0.614831 51A 0.634842 52A 0.647583 53A 0.664906 54A 0.676974 55A 0.687575 56A 0.716117 57A 0.731095 58A 0.749289 59A 0.771099 60A 0.772964 61A 0.773514 62A 0.773697 63A 0.805984 64A 0.810021 65A 0.831815 66A 0.841519 67A 0.849160 68A 0.860904 69A 0.893853 70A 0.916047 71A 0.956780 72A 0.982294 73A 1.004594 74A 1.042131 75A 1.052553 76A 1.065644 77A 1.086031 78A 1.238927 79A 1.254536 80A 1.331451 81A 1.332391 82A 1.414134 83A 1.420384 84A 1.432637 85A 1.507450 86A 1.525012 87A 1.546635 88A 1.572837 89A 1.627842 90A 1.722457 91A 1.783594 92A 1.866451 93A 1.913709 94A 1.967008 95A 1.997525 96A 2.013090 97A 2.047088 98A 2.072830 99A 2.078484 100A 2.097660 101A 2.129573 102A 2.141188 103A 2.182194 104A 2.217306 105A 2.232005 106A 2.285775 107A 2.391084 108A 2.446108 109A 2.534262 110A 2.550446 111A 2.552239 112A 2.619494 113A 2.681782 114A 2.726486 115A 2.753061 116A 2.782369 117A 2.814351 118A 2.898505 119A 2.911668 120A 3.050417 121A 3.101676 122A 3.180803 123A 3.227773 124A 3.253870 125A 3.291546 126A 3.317301 127A 3.382366 128A 3.470156 129A 3.513678 130A 3.541008 131A 3.936983 132A 4.000933 133A 19.319184 134A 19.327076 135A 19.412906 136A 56.552879 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22692107266460 => Energetics <= Nuclear Repulsion Energy = 317.8636815773933790 One-Electron Energy = -1480.1813488015102394 Two-Electron Energy = 622.0907461514522083 Total Energy = -540.2269210726645952 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10871 B = 0.00756 C = 0.00737 [cm^-1] Rotational constants: A = 3259.07637 B = 226.56075 C = 221.07419 [MHz] Nuclear repulsion = 317.863681577393436 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2706065573E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36592855084984 -5.40366e+02 1.00514e-02 @DF-RHF iter 1: -540.51801403462423 -1.52085e-01 3.37309e-04 @DF-RHF iter 2: -540.51974754028856 -1.73351e-03 6.74567e-05 DIIS @DF-RHF iter 3: -540.51989667764178 -1.49137e-04 2.77300e-05 DIIS @DF-RHF iter 4: -540.51991718589886 -2.05083e-05 7.96562e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51992050639569 -3.32050e-06 7.06517e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51992050639876 -3.06954e-12 5.70026e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.665310 2A -15.664492 3A -15.650930 4A -11.467109 5A -11.331743 6A -7.579338 7A -5.427576 8A -5.427542 9A -5.427490 10A -2.121518 11A -2.121508 12A -2.121459 13A -2.121405 14A -2.121395 15A -1.406283 16A -1.275004 17A -1.255972 18A -1.026612 19A -0.917631 20A -0.849813 21A -0.809308 22A -0.737656 23A -0.728122 24A -0.725097 25A -0.702577 26A -0.678634 27A -0.625343 28A -0.618138 29A -0.492285 30A -0.467642 31A -0.244244 32A -0.241531 33A -0.241385 Virtual: 34A 0.026262 35A 0.048976 36A 0.053869 37A 0.076055 38A 0.087065 39A 0.091013 40A 0.100904 41A 0.106489 42A 0.107263 43A 0.112962 44A 0.136837 45A 0.140815 46A 0.146702 47A 0.155007 48A 0.160454 49A 0.182655 50A 0.188729 51A 0.198562 52A 0.206965 53A 0.213378 54A 0.224470 55A 0.233068 56A 0.235167 57A 0.250832 58A 0.260527 59A 0.262812 60A 0.264868 61A 0.275707 62A 0.281504 63A 0.288239 64A 0.292698 65A 0.301344 66A 0.304345 67A 0.309784 68A 0.311810 69A 0.321806 70A 0.330281 71A 0.336514 72A 0.338084 73A 0.351216 74A 0.361428 75A 0.361894 76A 0.370205 77A 0.382723 78A 0.391682 79A 0.398046 80A 0.403189 81A 0.407335 82A 0.420137 83A 0.420832 84A 0.429400 85A 0.438884 86A 0.440572 87A 0.453462 88A 0.458185 89A 0.461719 90A 0.465613 91A 0.478153 92A 0.490652 93A 0.497650 94A 0.506264 95A 0.513099 96A 0.522682 97A 0.532039 98A 0.537187 99A 0.547637 100A 0.549026 101A 0.555336 102A 0.572667 103A 0.576592 104A 0.582383 105A 0.595550 106A 0.605604 107A 0.608548 108A 0.615518 109A 0.624190 110A 0.628551 111A 0.641990 112A 0.656241 113A 0.676024 114A 0.680035 115A 0.693856 116A 0.707081 117A 0.710100 118A 0.730953 119A 0.742187 120A 0.752546 121A 0.762904 122A 0.800988 123A 0.824932 124A 0.826674 125A 0.841327 126A 0.857444 127A 0.874152 128A 0.886009 129A 0.887883 130A 0.896672 131A 0.913928 132A 0.930070 133A 0.938712 134A 0.944463 135A 0.961165 136A 0.979117 137A 1.000959 138A 1.011955 139A 1.037276 140A 1.059400 141A 1.072414 142A 1.082324 143A 1.086524 144A 1.114115 145A 1.125014 146A 1.138799 147A 1.147714 148A 1.159246 149A 1.183320 150A 1.185839 151A 1.197871 152A 1.217199 153A 1.240614 154A 1.251237 155A 1.254479 156A 1.264020 157A 1.274341 158A 1.276125 159A 1.286996 160A 1.293816 161A 1.314880 162A 1.318620 163A 1.338677 164A 1.341412 165A 1.363971 166A 1.375997 167A 1.385730 168A 1.402952 169A 1.407130 170A 1.421622 171A 1.431818 172A 1.468545 173A 1.489540 174A 1.495830 175A 1.501026 176A 1.548843 177A 1.554550 178A 1.585919 179A 1.602949 180A 1.611937 181A 1.635891 182A 1.638486 183A 1.647735 184A 1.678543 185A 1.687333 186A 1.724912 187A 1.733893 188A 1.743421 189A 1.755388 190A 1.774240 191A 1.794175 192A 1.831807 193A 1.841825 194A 1.897494 195A 1.927114 196A 1.929375 197A 1.957483 198A 1.974942 199A 1.979725 200A 1.987588 201A 2.032344 202A 2.050321 203A 2.054231 204A 2.085436 205A 2.112854 206A 2.124465 207A 2.135150 208A 2.163834 209A 2.179610 210A 2.233784 211A 2.320948 212A 2.368172 213A 2.423556 214A 2.510998 215A 2.546538 216A 2.569098 217A 2.657410 218A 2.746628 219A 2.751815 220A 2.790010 221A 2.845537 222A 2.871604 223A 2.927576 224A 2.958618 225A 2.999065 226A 3.013880 227A 3.032915 228A 3.054266 229A 3.094188 230A 3.103749 231A 3.137197 232A 3.153311 233A 3.176515 234A 3.189129 235A 3.210535 236A 3.260753 237A 3.276439 238A 3.290224 239A 3.329809 240A 3.337574 241A 3.359702 242A 3.383518 243A 3.406545 244A 3.416773 245A 3.419582 246A 3.428917 247A 3.437995 248A 3.452612 249A 3.467377 250A 3.483722 251A 3.486373 252A 3.534058 253A 3.549827 254A 3.584501 255A 3.595462 256A 3.635172 257A 3.635266 258A 3.637504 259A 3.643230 260A 3.647838 261A 3.666979 262A 3.677067 263A 3.677783 264A 3.690145 265A 3.700418 266A 3.718852 267A 3.740696 268A 3.757107 269A 3.767957 270A 3.772467 271A 3.791110 272A 3.814498 273A 3.863730 274A 3.868788 275A 3.919143 276A 3.959555 277A 3.991680 278A 4.039344 279A 4.050496 280A 4.062776 281A 4.092313 282A 4.140856 283A 4.164130 284A 4.172161 285A 4.204741 286A 4.220300 287A 4.255617 288A 4.263010 289A 4.299229 290A 4.329244 291A 4.338933 292A 4.339285 293A 4.346780 294A 4.357666 295A 4.380071 296A 4.405734 297A 4.411683 298A 4.436796 299A 4.472208 300A 4.478938 301A 4.507206 302A 4.548744 303A 4.552077 304A 4.570489 305A 4.584295 306A 4.629204 307A 4.658765 308A 4.686223 309A 4.701117 310A 4.731163 311A 4.747572 312A 4.784848 313A 4.840424 314A 4.939049 315A 4.945483 316A 4.991098 317A 5.032341 318A 5.065488 319A 5.081605 320A 5.102679 321A 5.110934 322A 5.117058 323A 5.142205 324A 5.151744 325A 5.167138 326A 5.212781 327A 5.238970 328A 5.280283 329A 5.321561 330A 5.362711 331A 5.387341 332A 5.391481 333A 5.460204 334A 5.499895 335A 5.522163 336A 5.534005 337A 5.577249 338A 5.617330 339A 5.640658 340A 5.679342 341A 5.684651 342A 5.696783 343A 5.734852 344A 5.750973 345A 5.801867 346A 5.873343 347A 5.899328 348A 5.935672 349A 5.945395 350A 5.965438 351A 5.999310 352A 6.001997 353A 6.071450 354A 6.113033 355A 6.143593 356A 6.159330 357A 6.211335 358A 6.230241 359A 6.275886 360A 6.301299 361A 6.443126 362A 6.567070 363A 6.727308 364A 6.861422 365A 6.944040 366A 7.102149 367A 7.178497 368A 7.254995 369A 7.288754 370A 7.446850 371A 24.543472 372A 24.851798 373A 34.150486 374A 34.221762 375A 34.646022 376A 35.395843 377A 35.402331 378A 35.533054 379A 43.708838 380A 118.856728 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51992050639876 => Energetics <= Nuclear Repulsion Energy = 317.8636815773934359 One-Electron Energy = -1480.1830200970184706 Two-Electron Energy = 621.7994180132262727 Total Energy = -540.5199205063987620 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 174.7997 Electronic Dipole Moment: [e a0] X: -30.7299 Y: -82.7423 Z: -180.8696 Dipole Moment: [e a0] X: -1.0255 Y: -2.2598 Z: -6.0700 Total: 6.5576 Dipole Moment: [D] X: -2.6067 Y: -5.7438 Z: -15.4283 Total: 16.6679 *** tstop() called on g1 at Wed Mar 13 13:13:54 2019 Module time: user time = 104.55 seconds = 1.74 minutes system time = 1.04 seconds = 0.02 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 6161.91 seconds = 102.70 minutes system time = 64.35 seconds = 1.07 minutes total time = 2219 seconds = 36.98 minutes *** tstart() called on g1 *** at Wed Mar 13 13:13:54 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5199205063987620 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4543097127685507 [Eh] Opposite-Spin Energy = -1.1919021474296727 [Eh] Correlation Energy = -1.6462118601982234 [Eh] Total Energy = -542.1661323665970258 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1514365709228502 [Eh] SCS Opposite-Spin Energy = -1.4302825769156071 [Eh] SCS Correlation Energy = -1.5817191478384574 [Eh] SCS Total Energy = -542.1016396542372604 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:13:59 2019 Module time: user time = 13.51 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6175.42 seconds = 102.92 minutes system time = 64.78 seconds = 1.08 minutes total time = 2224 seconds = 37.07 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16613236659703) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.047690581920 0.000000000000 0.000000000000 2 -542.166132366597 -74.323345081756 -74.323345081756 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.7 -74.323345 Molecule: Setting geometry variable R to 3.800000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:13:59 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10800 B = 0.00725 C = 0.00708 [cm^-1] Rotational constants: A = 3237.74296 B = 217.37466 C = 212.24740 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7528617400E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061459549252 -3.09706e+01 1.92042e-01 @DF-RHF iter 1: -166.46478315887077 -1.35494e+02 2.10643e-01 @DF-RHF iter 2: -290.13425636194910 -1.23669e+02 1.21856e-01 DIIS @DF-RHF iter 3: -295.13447704941922 -5.00022e+00 2.61009e-02 DIIS @DF-RHF iter 4: -296.66851866269491 -1.53404e+00 6.51019e-03 DIIS @DF-RHF iter 5: -296.72295935028961 -5.44407e-02 1.23592e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72666444206942 -3.70509e-03 2.58482e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72667114180911 -6.69974e-06 8.36617e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72667114187840 -6.92921e-11 3.15750e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.437544 2A -5.286082 3A -5.285834 4A -5.285818 5A -1.979604 6A -1.979526 7A -1.979510 8A -1.979248 9A -1.979248 10A -0.584092 11A -0.105520 12A -0.105485 13A -0.104732 Virtual: 14A 0.190631 15A 0.246050 16A 0.266347 17A 0.321998 18A 0.331628 19A 0.341645 20A 0.389995 21A 0.425002 22A 0.442313 23A 0.493732 24A 0.512507 25A 0.577010 26A 0.600125 27A 0.620882 28A 0.641571 29A 0.668038 30A 0.701118 31A 0.732626 32A 0.758886 33A 0.790225 34A 0.803569 35A 0.826663 36A 0.844817 37A 0.860579 38A 0.865712 39A 0.883683 40A 0.886814 41A 0.889546 42A 0.890672 43A 0.899358 44A 0.957957 45A 1.012360 46A 1.023441 47A 1.044532 48A 1.105906 49A 1.200268 50A 1.218271 51A 1.340195 52A 1.384962 53A 1.621572 54A 1.688017 55A 1.762915 56A 1.804955 57A 1.855071 58A 1.857996 59A 1.888401 60A 1.957687 61A 2.039801 62A 2.050036 63A 2.150087 64A 2.164859 65A 2.172690 66A 2.187118 67A 2.247567 68A 2.278685 69A 2.281158 70A 2.318770 71A 2.320162 72A 2.375180 73A 2.395824 74A 2.432682 75A 2.460149 76A 2.469944 77A 2.496999 78A 2.528073 79A 2.565718 80A 2.683716 81A 2.738666 82A 2.762925 83A 2.818010 84A 2.835201 85A 2.949708 86A 2.957113 87A 2.982333 88A 3.047536 89A 3.065231 90A 3.153625 91A 3.221293 92A 3.234091 93A 3.280786 94A 3.321706 95A 3.358586 96A 3.455989 97A 3.532277 98A 3.544372 99A 3.605764 100A 3.682030 101A 3.983335 102A 4.029335 103A 4.052219 104A 4.107257 105A 4.150010 106A 4.189014 107A 4.229600 108A 4.325654 109A 4.357692 110A 4.388187 111A 4.462184 112A 4.469480 113A 4.486050 114A 4.543629 115A 4.708952 116A 4.869712 117A 4.975595 118A 5.091958 119A 5.135358 120A 5.268447 121A 5.296668 122A 5.511987 123A 5.925494 124A 6.287761 125A 6.309851 126A 6.410865 127A 6.438060 128A 19.433922 129A 19.440371 130A 19.513296 131A 19.557596 132A 19.765328 133A 26.777438 134A 26.923485 135A 27.024276 136A 56.663984 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72667114187840 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2688557693928715 Two-Electron Energy = 228.5421846275145299 Total Energy = -296.7266711418783416 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10800 B = 0.00725 C = 0.00708 [cm^-1] Rotational constants: A = 3237.74296 B = 217.37466 C = 212.24740 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2751273308E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73111564957242 -2.96731e+02 9.00451e-04 @DF-RHF iter 1: -296.74246775649317 -1.13521e-02 1.17669e-04 @DF-RHF iter 2: -296.74344769850484 -9.79942e-04 3.58335e-05 DIIS @DF-RHF iter 3: -296.74357775662480 -1.30058e-04 8.04553e-06 DIIS @DF-RHF iter 4: -296.74358132190019 -3.56528e-06 2.89285e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358186278914 -5.40889e-07 1.98475e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358186278886 2.84217e-13 1.97579e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464607 2A -5.312793 3A -5.312791 4A -5.312791 5A -2.006693 6A -2.006691 7A -2.006691 8A -2.006686 9A -2.006686 10A -0.607685 11A -0.126077 12A -0.126072 13A -0.126043 Virtual: 14A 0.130537 15A 0.161011 16A 0.174309 17A 0.180103 18A 0.189230 19A 0.195692 20A 0.206940 21A 0.219502 22A 0.226536 23A 0.251696 24A 0.258189 25A 0.275966 26A 0.290589 27A 0.291645 28A 0.298407 29A 0.314482 30A 0.325970 31A 0.330759 32A 0.336173 33A 0.345562 34A 0.356388 35A 0.359103 36A 0.363602 37A 0.375746 38A 0.384783 39A 0.390245 40A 0.400303 41A 0.404318 42A 0.415147 43A 0.423229 44A 0.424976 45A 0.438890 46A 0.440641 47A 0.450003 48A 0.459396 49A 0.465233 50A 0.475384 51A 0.480420 52A 0.485222 53A 0.503178 54A 0.505058 55A 0.516879 56A 0.522644 57A 0.532432 58A 0.540675 59A 0.550568 60A 0.563256 61A 0.566434 62A 0.573219 63A 0.580275 64A 0.580980 65A 0.587882 66A 0.593726 67A 0.609469 68A 0.611487 69A 0.613358 70A 0.625332 71A 0.653324 72A 0.660063 73A 0.675162 74A 0.682613 75A 0.688273 76A 0.697524 77A 0.705682 78A 0.713831 79A 0.719757 80A 0.721320 81A 0.730920 82A 0.737560 83A 0.745122 84A 0.769418 85A 0.769611 86A 0.787400 87A 0.794176 88A 0.810566 89A 0.815117 90A 0.825146 91A 0.834225 92A 0.840665 93A 0.857138 94A 0.860354 95A 0.880586 96A 0.890670 97A 0.897769 98A 0.905455 99A 0.915750 100A 0.930054 101A 0.943532 102A 0.960904 103A 0.963454 104A 0.981299 105A 1.001385 106A 1.024793 107A 1.038474 108A 1.054063 109A 1.064629 110A 1.104188 111A 1.111591 112A 1.131451 113A 1.145820 114A 1.162356 115A 1.207678 116A 1.250592 117A 1.328749 118A 1.354271 119A 1.369621 120A 1.381967 121A 1.387003 122A 1.387899 123A 1.393278 124A 1.394230 125A 1.401705 126A 1.416419 127A 1.429986 128A 1.443148 129A 1.444657 130A 1.468210 131A 1.475118 132A 1.485839 133A 1.489827 134A 1.504956 135A 1.521869 136A 1.524606 137A 1.541071 138A 1.542585 139A 1.576482 140A 1.585719 141A 1.603598 142A 1.605978 143A 1.632411 144A 1.638275 145A 1.642043 146A 1.642992 147A 1.670620 148A 1.678058 149A 1.684648 150A 1.698289 151A 1.720379 152A 1.727045 153A 1.729380 154A 1.736065 155A 1.747588 156A 1.750876 157A 1.761574 158A 1.780762 159A 1.793818 160A 1.808955 161A 1.838331 162A 1.851522 163A 1.878039 164A 1.892631 165A 1.897242 166A 1.920201 167A 1.935891 168A 1.943914 169A 1.964568 170A 1.968519 171A 2.014274 172A 2.038641 173A 2.041303 174A 2.054201 175A 2.061603 176A 2.097293 177A 2.108398 178A 2.115940 179A 2.158933 180A 2.172745 181A 2.187771 182A 2.194114 183A 2.247467 184A 2.266017 185A 2.271171 186A 2.293380 187A 2.403550 188A 2.425748 189A 2.494726 190A 2.505282 191A 2.527914 192A 2.552212 193A 2.585144 194A 2.614896 195A 2.632683 196A 2.711822 197A 2.724355 198A 2.794388 199A 2.840853 200A 2.900235 201A 2.971099 202A 3.016623 203A 3.162563 204A 3.214297 205A 3.224925 206A 3.339003 207A 3.371020 208A 3.580820 209A 3.620173 210A 3.730740 211A 3.749678 212A 3.749958 213A 3.754967 214A 3.756483 215A 3.760669 216A 3.775759 217A 3.778728 218A 3.806985 219A 3.814478 220A 3.863226 221A 3.935453 222A 3.942625 223A 3.963542 224A 3.979594 225A 3.997842 226A 4.003338 227A 4.036579 228A 4.051495 229A 4.126612 230A 4.128662 231A 4.132290 232A 4.154786 233A 4.171179 234A 4.232053 235A 4.270552 236A 4.293632 237A 4.303044 238A 4.326738 239A 4.350283 240A 4.356503 241A 4.429975 242A 4.433735 243A 4.469595 244A 4.485128 245A 4.501163 246A 4.507029 247A 4.554191 248A 4.595303 249A 4.603589 250A 4.657806 251A 4.690519 252A 4.700363 253A 4.710312 254A 4.716361 255A 4.741578 256A 4.749830 257A 4.774075 258A 4.787962 259A 4.803958 260A 4.811036 261A 4.816552 262A 4.839372 263A 4.848341 264A 4.889637 265A 4.898626 266A 4.909611 267A 4.918163 268A 4.937376 269A 4.944280 270A 4.956013 271A 4.957945 272A 4.966067 273A 4.982000 274A 4.987086 275A 4.993333 276A 4.999000 277A 5.027478 278A 5.035734 279A 5.061035 280A 5.076272 281A 5.082686 282A 5.118735 283A 5.131852 284A 5.141839 285A 5.159332 286A 5.184893 287A 5.219527 288A 5.243128 289A 5.285589 290A 5.293439 291A 5.339404 292A 5.345717 293A 5.373924 294A 5.419510 295A 5.484685 296A 5.513477 297A 5.540579 298A 5.547071 299A 5.596915 300A 5.621749 301A 5.668500 302A 5.734519 303A 5.839542 304A 5.894419 305A 5.917197 306A 5.965711 307A 5.992807 308A 6.025094 309A 6.125434 310A 6.142391 311A 6.253805 312A 6.269617 313A 6.295370 314A 6.381178 315A 6.411055 316A 6.439998 317A 6.513816 318A 6.541639 319A 6.542637 320A 6.584198 321A 6.619890 322A 6.668212 323A 6.681265 324A 6.827372 325A 6.828961 326A 6.846635 327A 6.861403 328A 6.991585 329A 7.037407 330A 7.120290 331A 7.169871 332A 7.192312 333A 7.307410 334A 7.369697 335A 7.378978 336A 7.418239 337A 7.446907 338A 7.488716 339A 7.517068 340A 7.547989 341A 7.629192 342A 7.657439 343A 7.660702 344A 7.738808 345A 7.818712 346A 7.913069 347A 7.949597 348A 7.984022 349A 8.013325 350A 8.114053 351A 8.165857 352A 8.235403 353A 8.394199 354A 8.434861 355A 8.749448 356A 8.792534 357A 8.887691 358A 8.918662 359A 8.997366 360A 9.500968 361A 9.524099 362A 9.579126 363A 9.644499 364A 9.873828 365A 9.900038 366A 11.535610 367A 11.739549 368A 15.010820 369A 15.064517 370A 15.409770 371A 35.508399 372A 35.514139 373A 35.630809 374A 43.814585 375A 67.441818 376A 67.619368 377A 94.767952 378A 94.847193 379A 95.289840 380A 118.969132 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358186278886 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6425504797939539 Two-Electron Energy = 227.8989686170050959 Total Energy = -296.7435818627888580 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 179.5240 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -186.7064 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -7.1824 Total: 7.9605 Dipole Moment: [D] X: -3.0207 Y: -8.1848 Z: -18.2559 Total: 20.2335 *** tstop() called on g1 at Wed Mar 13 13:14:40 2019 Module time: user time = 79.84 seconds = 1.33 minutes system time = 0.54 seconds = 0.01 minutes total time = 41 seconds = 0.68 minutes Total time: user time = 6255.64 seconds = 104.26 minutes system time = 65.32 seconds = 1.09 minutes total time = 2265 seconds = 37.75 minutes *** tstart() called on g1 *** at Wed Mar 13 13:14:40 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435818627888580 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2121144182493581 [Eh] Opposite-Spin Energy = -0.3815330865125503 [Eh] Correlation Energy = -0.5936475047619084 [Eh] Total Energy = -297.3372293675507763 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707048060831194 [Eh] SCS Opposite-Spin Energy = -0.4578397038150603 [Eh] SCS Correlation Energy = -0.5285445098981797 [Eh] SCS Total Energy = -297.2721263726870120 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:14:45 2019 Module time: user time = 9.77 seconds = 0.16 minutes system time = 0.30 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6265.41 seconds = 104.42 minutes system time = 65.62 seconds = 1.09 minutes total time = 2270 seconds = 37.83 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33722936755078) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:14:45 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10800 B = 0.00725 C = 0.00708 [cm^-1] Rotational constants: A = 3237.74296 B = 217.37466 C = 212.24740 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7528617400E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127165298040 -2.41091e+02 6.44820e-02 @DF-RHF iter 1: -243.22989336197134 -2.13862e+00 8.12782e-03 @DF-RHF iter 2: -243.36135575785420 -1.31462e-01 3.33700e-03 DIIS @DF-RHF iter 3: -243.38528843451246 -2.39327e-02 7.94518e-04 DIIS @DF-RHF iter 4: -243.38755732598111 -2.26889e-03 1.98725e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38773294330539 -1.75617e-04 6.45162e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38773294513834 -1.83294e-09 3.59040e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794116 2A -15.792716 3A -15.792394 4A -11.601423 5A -11.447653 6A -1.525799 7A -1.390146 8A -1.376084 9A -1.136304 10A -1.038142 11A -0.980273 12A -0.941032 13A -0.865463 14A -0.861934 15A -0.828175 16A -0.801535 17A -0.746963 18A -0.728046 19A -0.624097 20A -0.594637 Virtual: 21A -0.019216 22A 0.005897 23A 0.021850 24A 0.026783 25A 0.046990 26A 0.061049 27A 0.080363 28A 0.110372 29A 0.116167 30A 0.120207 31A 0.144358 32A 0.152393 33A 0.156187 34A 0.184536 35A 0.254003 36A 0.315921 37A 0.324784 38A 0.371688 39A 0.475571 40A 0.496867 41A 0.519097 42A 0.544803 43A 0.550564 44A 0.564611 45A 0.585941 46A 0.696807 47A 0.701361 48A 0.723328 49A 0.724134 50A 0.742461 51A 0.775394 52A 0.787300 53A 0.811133 54A 0.834022 55A 0.858482 56A 0.879957 57A 0.899307 58A 0.914185 59A 0.933203 60A 0.941589 61A 0.964769 62A 0.967971 63A 0.968696 64A 0.976373 65A 0.995169 66A 1.071689 67A 1.079650 68A 1.091875 69A 1.117883 70A 1.157895 71A 1.207774 72A 1.219778 73A 1.288366 74A 1.296371 75A 1.300064 76A 1.378461 77A 1.397564 78A 1.417806 79A 1.442600 80A 1.514943 81A 1.618225 82A 1.666957 83A 1.743991 84A 1.785032 85A 1.851274 86A 1.884072 87A 1.892310 88A 1.927552 89A 1.944075 90A 1.954567 91A 1.977817 92A 2.003801 93A 2.017492 94A 2.067129 95A 2.095363 96A 2.106709 97A 2.166139 98A 2.269226 99A 2.331751 100A 2.415663 101A 2.423521 102A 2.431756 103A 2.501658 104A 2.561222 105A 2.597282 106A 2.630002 107A 2.652434 108A 2.685979 109A 2.778041 110A 2.801350 111A 2.927248 112A 2.972582 113A 3.067551 114A 3.115464 115A 3.139700 116A 3.165512 117A 3.185053 118A 3.257228 119A 3.338089 120A 3.385856 121A 3.419206 122A 3.808760 123A 3.873245 124A 7.721788 125A 7.724567 126A 7.756623 127A 9.154623 128A 10.150124 129A 10.150187 130A 10.151872 131A 10.152014 132A 10.162156 133A 53.947202 134A 53.958310 135A 54.093709 136A 128.360351 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38773294513834 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9276656858154411 Two-Electron Energy = 266.0969008563497482 Total Energy = -243.3877329451383389 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10800 B = 0.00725 C = 0.00708 [cm^-1] Rotational constants: A = 3237.74296 B = 217.37466 C = 212.24740 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2751273308E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52224048837084 -2.43522e+02 1.00138e-02 @DF-RHF iter 1: -243.66296216698569 -1.40722e-01 3.16373e-04 @DF-RHF iter 2: -243.66387877717892 -9.16610e-04 5.59166e-05 DIIS @DF-RHF iter 3: -243.66394061749429 -6.18403e-05 2.06167e-05 DIIS @DF-RHF iter 4: -243.66394989319480 -9.27570e-06 5.15127e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66395084287510 -9.49680e-07 1.09320e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66395084287538 -2.84217e-13 5.10034e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789539 2A -15.789454 3A -15.787265 4A -11.595775 5A -11.440132 6A -1.535241 7A -1.400499 8A -1.387182 9A -1.142998 10A -1.042028 11A -0.976998 12A -0.938383 13A -0.861732 14A -0.859011 15A -0.826264 16A -0.797620 17A -0.745569 18A -0.727204 19A -0.622306 20A -0.592885 Virtual: 21A -0.082667 22A -0.060396 23A -0.057569 24A -0.043891 25A -0.028542 26A -0.027481 27A -0.021029 28A -0.013801 29A -0.007734 30A -0.005834 31A 0.006210 32A 0.034938 33A 0.038616 34A 0.047058 35A 0.050622 36A 0.057950 37A 0.068585 38A 0.070526 39A 0.084503 40A 0.087935 41A 0.093647 42A 0.100331 43A 0.104822 44A 0.115343 45A 0.120571 46A 0.128007 47A 0.132688 48A 0.144205 49A 0.151151 50A 0.161209 51A 0.165153 52A 0.168894 53A 0.172545 54A 0.181423 55A 0.187652 56A 0.193291 57A 0.196784 58A 0.203719 59A 0.205457 60A 0.214087 61A 0.224890 62A 0.233242 63A 0.237744 64A 0.253823 65A 0.259178 66A 0.270435 67A 0.274688 68A 0.281942 69A 0.286882 70A 0.289947 71A 0.297008 72A 0.310105 73A 0.313883 74A 0.319442 75A 0.328373 76A 0.330930 77A 0.338771 78A 0.345560 79A 0.350155 80A 0.366435 81A 0.376905 82A 0.379664 83A 0.393547 84A 0.399036 85A 0.407775 86A 0.415408 87A 0.431093 88A 0.433860 89A 0.435859 90A 0.446583 91A 0.454319 92A 0.469620 93A 0.476237 94A 0.488438 95A 0.513430 96A 0.517950 97A 0.532889 98A 0.542376 99A 0.549755 100A 0.559627 101A 0.571468 102A 0.585137 103A 0.595808 104A 0.606146 105A 0.614985 106A 0.621442 107A 0.625585 108A 0.641312 109A 0.645040 110A 0.664330 111A 0.668590 112A 0.676844 113A 0.689520 114A 0.710073 115A 0.717691 116A 0.732883 117A 0.756256 118A 0.767426 119A 0.771784 120A 0.777477 121A 0.787443 122A 0.798864 123A 0.813720 124A 0.819434 125A 0.839406 126A 0.845935 127A 0.876148 128A 0.890164 129A 0.918943 130A 0.936115 131A 0.944749 132A 0.963151 133A 0.969001 134A 0.995752 135A 1.005938 136A 1.012090 137A 1.028127 138A 1.031009 139A 1.069421 140A 1.074135 141A 1.078599 142A 1.090682 143A 1.131229 144A 1.135625 145A 1.146318 146A 1.173180 147A 1.176330 148A 1.198833 149A 1.211203 150A 1.223051 151A 1.238505 152A 1.265104 153A 1.289106 154A 1.296110 155A 1.315727 156A 1.341959 157A 1.369547 158A 1.377192 159A 1.379444 160A 1.420977 161A 1.439435 162A 1.461243 163A 1.492994 164A 1.511986 165A 1.514578 166A 1.551391 167A 1.568984 168A 1.597750 169A 1.622473 170A 1.633586 171A 1.641048 172A 1.664343 173A 1.690666 174A 1.724415 175A 1.731549 176A 1.836085 177A 1.839612 178A 1.861606 179A 1.862811 180A 1.865441 181A 1.865887 182A 1.874227 183A 1.883263 184A 1.900942 185A 1.921579 186A 1.931927 187A 1.938668 188A 1.947917 189A 1.954588 190A 1.974161 191A 1.993133 192A 2.004839 193A 2.015630 194A 2.048039 195A 2.059324 196A 2.109427 197A 2.196541 198A 2.206029 199A 2.206558 200A 2.239476 201A 2.245127 202A 2.255951 203A 2.301834 204A 2.314438 205A 2.387628 206A 2.423786 207A 2.441977 208A 2.535646 209A 2.621375 210A 2.630467 211A 2.657403 212A 2.722377 213A 2.746021 214A 2.810800 215A 2.832445 216A 2.882737 217A 2.893878 218A 2.919735 219A 2.937734 220A 2.975516 221A 2.995129 222A 3.013697 223A 3.030821 224A 3.053192 225A 3.064804 226A 3.085561 227A 3.145229 228A 3.161677 229A 3.168441 230A 3.207688 231A 3.213972 232A 3.233961 233A 3.262088 234A 3.283396 235A 3.290182 236A 3.294156 237A 3.303569 238A 3.308885 239A 3.331612 240A 3.344107 241A 3.358219 242A 3.367233 243A 3.415815 244A 3.428175 245A 3.464920 246A 3.488877 247A 3.529582 248A 3.549433 249A 3.566851 250A 3.588367 251A 3.599395 252A 3.633865 253A 3.642100 254A 3.659098 255A 3.666004 256A 3.692594 257A 3.740772 258A 3.744904 259A 3.800398 260A 3.832974 261A 3.877292 262A 3.910741 263A 3.931470 264A 3.942927 265A 3.952836 266A 4.023919 267A 4.037334 268A 4.049693 269A 4.071047 270A 4.090889 271A 4.128196 272A 4.139713 273A 4.173453 274A 4.183990 275A 4.207116 276A 4.217740 277A 4.221655 278A 4.225923 279A 4.237932 280A 4.250711 281A 4.278660 282A 4.290231 283A 4.307157 284A 4.351081 285A 4.357983 286A 4.389572 287A 4.429505 288A 4.431522 289A 4.459566 290A 4.466410 291A 4.507623 292A 4.534769 293A 4.564887 294A 4.579693 295A 4.609323 296A 4.628350 297A 4.672692 298A 4.713156 299A 4.822627 300A 4.868694 301A 4.917455 302A 4.944389 303A 4.947690 304A 4.967890 305A 4.985036 306A 4.993223 307A 5.018397 308A 5.028508 309A 5.042852 310A 5.077658 311A 5.111981 312A 5.152838 313A 5.203857 314A 5.241949 315A 5.271433 316A 5.271837 317A 5.333950 318A 5.384508 319A 5.395097 320A 5.407801 321A 5.458244 322A 5.496801 323A 5.516643 324A 5.557512 325A 5.570769 326A 5.576306 327A 5.612501 328A 5.635980 329A 5.679000 330A 5.744806 331A 5.777121 332A 5.807365 333A 5.820109 334A 5.852046 335A 5.872394 336A 5.885213 337A 5.940824 338A 5.986922 339A 6.013073 340A 6.032614 341A 6.085260 342A 6.108836 343A 6.151538 344A 6.173270 345A 6.315964 346A 6.442590 347A 6.600334 348A 6.735928 349A 6.815272 350A 6.971892 351A 7.049205 352A 7.127389 353A 7.160545 354A 7.318801 355A 10.039731 356A 10.047208 357A 10.084470 358A 10.084592 359A 10.088065 360A 10.090108 361A 10.101976 362A 10.103208 363A 10.111692 364A 10.210208 365A 12.569397 366A 12.571470 367A 12.611344 368A 12.617057 369A 12.648456 370A 16.981584 371A 24.414836 372A 24.742106 373A 34.023062 374A 34.089776 375A 34.517872 376A 84.029237 377A 84.035989 378A 84.171425 379A 88.176047 380A 288.955926 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66395084287538 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4977938387096401 Two-Electron Energy = 266.3908111115068778 Total Energy = -243.6639508428754084 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0002 Dipole Moment: [e a0] X: 0.0097 Y: 0.5623 Z: -0.0002 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4293 Z: -0.0006 Total: 1.4295 *** tstop() called on g1 at Wed Mar 13 13:15:17 2019 Module time: user time = 91.47 seconds = 1.52 minutes system time = 0.78 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 6356.89 seconds = 105.95 minutes system time = 66.40 seconds = 1.11 minutes total time = 2302 seconds = 38.37 minutes *** tstart() called on g1 *** at Wed Mar 13 13:15:17 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639508428753800 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393248833684326 [Eh] Opposite-Spin Energy = -0.8068776759356205 [Eh] Correlation Energy = -1.0462025593040531 [Eh] Total Energy = -244.7101534021794293 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797749611228109 [Eh] SCS Opposite-Spin Energy = -0.9682532111227447 [Eh] SCS Correlation Energy = -1.0480281722455556 [Eh] SCS Total Energy = -244.7119790151209315 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:15:21 2019 Module time: user time = 10.60 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6367.49 seconds = 106.12 minutes system time = 66.75 seconds = 1.11 minutes total time = 2306 seconds = 38.43 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71015340217943) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:15:21 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10800 B = 0.00725 C = 0.00708 [cm^-1] Rotational constants: A = 3237.74296 B = 217.37466 C = 212.24740 [MHz] Nuclear repulsion = 315.320576780908084 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7528617400E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41742904273246 -2.88417e+02 1.96811e-01 @DF-RHF iter 1: -427.41187779520715 -1.38994e+02 1.93174e-01 @DF-RHF iter 2: -434.67029273831986 -7.25841e+00 1.62499e-01 DIIS @DF-RHF iter 3: -503.99978002308814 -6.93295e+01 9.78171e-02 DIIS @DF-RHF iter 4: -450.09454547979163 5.39052e+01 7.82973e-02 DIIS @DF-RHF iter 5: -516.98968223405484 -6.68951e+01 6.34291e-02 DIIS @DF-RHF iter 6: -523.87701712795968 -6.88733e+00 4.34140e-02 DIIS @DF-RHF iter 7: -539.81228367598942 -1.59353e+01 1.24770e-02 DIIS @DF-RHF iter 8: -540.18814153249150 -3.75858e-01 3.68652e-03 DIIS @DF-RHF iter 9: -540.21630675885160 -2.81652e-02 1.67530e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22564622754521 -9.33947e-03 2.65336e-05 SOSCF, nmicro = 9 @DF-RHF iter 11: -540.22565337830019 -7.15075e-06 7.11328e-08 SOSCF, nmicro = 9 @DF-RHF iter 12: -540.22565337833703 -3.68345e-11 7.06705e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.672019 2A -15.671045 3A -15.658601 4A -11.475723 5A -11.342251 6A -7.552027 7A -5.400750 8A -5.400238 9A -5.400214 10A -2.094303 11A -2.094136 12A -2.094112 13A -2.093591 14A -2.093591 15A -1.399647 16A -1.267414 17A -1.247898 18A -1.022740 19A -0.916796 20A -0.855879 21A -0.815158 22A -0.743908 23A -0.734189 24A -0.709030 25A -0.698446 26A -0.685840 27A -0.629940 28A -0.622223 29A -0.496729 30A -0.472283 31A -0.221797 32A -0.219534 33A -0.219324 Virtual: 34A 0.103542 35A 0.131146 36A 0.135306 37A 0.143202 38A 0.171859 39A 0.190659 40A 0.215858 41A 0.223290 42A 0.231477 43A 0.292372 44A 0.353325 45A 0.437483 46A 0.445880 47A 0.486890 48A 0.540808 49A 0.585839 50A 0.612774 51A 0.632936 52A 0.645474 53A 0.663509 54A 0.677067 55A 0.686296 56A 0.716730 57A 0.730559 58A 0.753609 59A 0.773414 60A 0.774978 61A 0.775445 62A 0.775780 63A 0.804240 64A 0.807705 65A 0.830083 66A 0.839093 67A 0.844966 68A 0.852323 69A 0.891564 70A 0.913287 71A 0.953417 72A 0.979343 73A 1.000665 74A 1.031350 75A 1.049414 76A 1.058836 77A 1.081550 78A 1.235661 79A 1.249388 80A 1.327874 81A 1.330404 82A 1.411695 83A 1.417888 84A 1.429526 85A 1.504625 86A 1.522365 87A 1.542453 88A 1.568612 89A 1.625842 90A 1.720959 91A 1.781438 92A 1.864037 93A 1.910874 94A 1.964834 95A 1.995382 96A 2.010376 97A 2.044906 98A 2.070166 99A 2.074805 100A 2.095041 101A 2.126761 102A 2.137761 103A 2.179920 104A 2.214439 105A 2.229339 106A 2.283243 107A 2.388692 108A 2.443878 109A 2.532449 110A 2.547101 111A 2.549704 112A 2.617078 113A 2.679462 114A 2.723229 115A 2.750472 116A 2.779626 117A 2.811626 118A 2.896200 119A 2.909861 120A 3.047990 121A 3.098899 122A 3.178838 123A 3.225870 124A 3.251708 125A 3.288584 126A 3.313948 127A 3.379810 128A 3.467216 129A 3.510982 130A 3.538664 131A 3.934149 132A 3.998045 133A 19.319668 134A 19.326067 135A 19.403120 136A 56.549468 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22565337833703 => Energetics <= Nuclear Repulsion Energy = 315.3205767809080839 One-Electron Energy = -1475.0497062752992861 Two-Electron Energy = 619.5034761160541166 Total Energy = -540.2256533783370287 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10800 B = 0.00725 C = 0.00708 [cm^-1] Rotational constants: A = 3237.74296 B = 217.37466 C = 212.24740 [MHz] Nuclear repulsion = 315.320576780908084 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2751273308E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36467893775807 -5.40365e+02 1.00508e-02 @DF-RHF iter 1: -540.51699582442325 -1.52317e-01 3.37911e-04 @DF-RHF iter 2: -540.51875167817070 -1.75585e-03 6.78006e-05 DIIS @DF-RHF iter 3: -540.51890279030727 -1.51112e-04 2.78358e-05 DIIS @DF-RHF iter 4: -540.51892339782603 -2.06075e-05 7.91500e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51892666890603 -3.27108e-06 7.16263e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51892666890831 -2.27374e-12 5.58263e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.667525 2A -15.666730 3A -15.653880 4A -11.469605 5A -11.333253 6A -7.577858 7A -5.426114 8A -5.426038 9A -5.426003 10A -2.120052 11A -2.120024 12A -2.119988 13A -2.119887 14A -2.119884 15A -1.408714 16A -1.277247 17A -1.258559 18A -1.028471 19A -0.919856 20A -0.852171 21A -0.811779 22A -0.739824 23A -0.730692 24A -0.723112 25A -0.704685 26A -0.680661 27A -0.627391 28A -0.619700 29A -0.494628 30A -0.469902 31A -0.242541 32A -0.239706 33A -0.239603 Virtual: 34A 0.025002 35A 0.047857 36A 0.052865 37A 0.074870 38A 0.086249 39A 0.090219 40A 0.100491 41A 0.106198 42A 0.108798 43A 0.111069 44A 0.135686 45A 0.139652 46A 0.145563 47A 0.153743 48A 0.159190 49A 0.181222 50A 0.187133 51A 0.197175 52A 0.205687 53A 0.211800 54A 0.222770 55A 0.232540 56A 0.233309 57A 0.249972 58A 0.258582 59A 0.261425 60A 0.262866 61A 0.273900 62A 0.279442 63A 0.286229 64A 0.290850 65A 0.299513 66A 0.302716 67A 0.308702 68A 0.310357 69A 0.320696 70A 0.328693 71A 0.335076 72A 0.336713 73A 0.349956 74A 0.360057 75A 0.360516 76A 0.369020 77A 0.379892 78A 0.389515 79A 0.396295 80A 0.401462 81A 0.405343 82A 0.418185 83A 0.419328 84A 0.426913 85A 0.437317 86A 0.438985 87A 0.451767 88A 0.455854 89A 0.459906 90A 0.465516 91A 0.476528 92A 0.489204 93A 0.495504 94A 0.505198 95A 0.511951 96A 0.521286 97A 0.530683 98A 0.535810 99A 0.546003 100A 0.546968 101A 0.554311 102A 0.570388 103A 0.575645 104A 0.580807 105A 0.591249 106A 0.606301 107A 0.608570 108A 0.613263 109A 0.623066 110A 0.627538 111A 0.638927 112A 0.654501 113A 0.670537 114A 0.676309 115A 0.690661 116A 0.702135 117A 0.707753 118A 0.728399 119A 0.737692 120A 0.750715 121A 0.758898 122A 0.798779 123A 0.822611 124A 0.824662 125A 0.838603 126A 0.852673 127A 0.871333 128A 0.884039 129A 0.886023 130A 0.894334 131A 0.911547 132A 0.926335 133A 0.934003 134A 0.940159 135A 0.957755 136A 0.977392 137A 0.998242 138A 1.011318 139A 1.035385 140A 1.056975 141A 1.067969 142A 1.080383 143A 1.084566 144A 1.111528 145A 1.123232 146A 1.136495 147A 1.144345 148A 1.156688 149A 1.179923 150A 1.183256 151A 1.196529 152A 1.211209 153A 1.238383 154A 1.248692 155A 1.255014 156A 1.266855 157A 1.275385 158A 1.276415 159A 1.284293 160A 1.289271 161A 1.310093 162A 1.314313 163A 1.331079 164A 1.339030 165A 1.358567 166A 1.367802 167A 1.380377 168A 1.398525 169A 1.404713 170A 1.419275 171A 1.429152 172A 1.465687 173A 1.487010 174A 1.493040 175A 1.497405 176A 1.545481 177A 1.551347 178A 1.583103 179A 1.600955 180A 1.608834 181A 1.633311 182A 1.634542 183A 1.642947 184A 1.675416 185A 1.686524 186A 1.721597 187A 1.731947 188A 1.739115 189A 1.753335 190A 1.768535 191A 1.786444 192A 1.829592 193A 1.839859 194A 1.894570 195A 1.924553 196A 1.928745 197A 1.956343 198A 1.970213 199A 1.974267 200A 1.984755 201A 2.027874 202A 2.045867 203A 2.052464 204A 2.081146 205A 2.110284 206A 2.120953 207A 2.129436 208A 2.153880 209A 2.173459 210A 2.230299 211A 2.317529 212A 2.365055 213A 2.420759 214A 2.508375 215A 2.543633 216A 2.566608 217A 2.654285 218A 2.740467 219A 2.748941 220A 2.784769 221A 2.839582 222A 2.868368 223A 2.924590 224A 2.955462 225A 2.997066 226A 3.010487 227A 3.030924 228A 3.050231 229A 3.092099 230A 3.102116 231A 3.134560 232A 3.150638 233A 3.172878 234A 3.185732 235A 3.207015 236A 3.257935 237A 3.274125 238A 3.287160 239A 3.325466 240A 3.334801 241A 3.357297 242A 3.381286 243A 3.404113 244A 3.414207 245A 3.416854 246A 3.426513 247A 3.433941 248A 3.450177 249A 3.462414 250A 3.481039 251A 3.484309 252A 3.532002 253A 3.547977 254A 3.582205 255A 3.593955 256A 3.636104 257A 3.636620 258A 3.637661 259A 3.642831 260A 3.646733 261A 3.664871 262A 3.674442 263A 3.674711 264A 3.687055 265A 3.698056 266A 3.715072 267A 3.733148 268A 3.753772 269A 3.765028 270A 3.770624 271A 3.787286 272A 3.812074 273A 3.861044 274A 3.865195 275A 3.916882 276A 3.955460 277A 3.989680 278A 4.035025 279A 4.048192 280A 4.060589 281A 4.083628 282A 4.138552 283A 4.160810 284A 4.169363 285A 4.200944 286A 4.216060 287A 4.251996 288A 4.260132 289A 4.297029 290A 4.326912 291A 4.335870 292A 4.336681 293A 4.343794 294A 4.354602 295A 4.376132 296A 4.402534 297A 4.408581 298A 4.434009 299A 4.469551 300A 4.476060 301A 4.504997 302A 4.546572 303A 4.549699 304A 4.568725 305A 4.581860 306A 4.626715 307A 4.655561 308A 4.683929 309A 4.698120 310A 4.728153 311A 4.745385 312A 4.782948 313A 4.838003 314A 4.935056 315A 4.939364 316A 4.988758 317A 5.030481 318A 5.063230 319A 5.078100 320A 5.099459 321A 5.108428 322A 5.114466 323A 5.139802 324A 5.149090 325A 5.164704 326A 5.209627 327A 5.235823 328A 5.276203 329A 5.319502 330A 5.360500 331A 5.385343 332A 5.389243 333A 5.457703 334A 5.497962 335A 5.519457 336A 5.530392 337A 5.575191 338A 5.615124 339A 5.638208 340A 5.676847 341A 5.682576 342A 5.694420 343A 5.732484 344A 5.748643 345A 5.799442 346A 5.870836 347A 5.896773 348A 5.932220 349A 5.942575 350A 5.963611 351A 5.995827 352A 5.999805 353A 6.068785 354A 6.110530 355A 6.141012 356A 6.156779 357A 6.209001 358A 6.228029 359A 6.273202 360A 6.298716 361A 6.440610 362A 6.564660 363A 6.724801 364A 6.858998 365A 6.941484 366A 7.099219 367A 7.175780 368A 7.251745 369A 7.286083 370A 7.444415 371A 24.540438 372A 24.849550 373A 34.146783 374A 34.215982 375A 34.643433 376A 35.395203 377A 35.401042 378A 35.519376 379A 43.701412 380A 118.855921 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51892666890831 => Energetics <= Nuclear Repulsion Energy = 315.3205767809080839 One-Electron Energy = -1475.0468415202617507 Two-Electron Energy = 619.2073380704453029 Total Energy = -540.5189266689083070 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 179.5240 Electronic Dipole Moment: [e a0] X: -30.7352 Y: -82.7559 Z: -185.7890 Dipole Moment: [e a0] X: -1.0309 Y: -2.2734 Z: -6.2650 Total: 6.7440 Dipole Moment: [D] X: -2.6204 Y: -5.7783 Z: -15.9242 Total: 17.1416 *** tstop() called on g1 at Wed Mar 13 13:16:14 2019 Module time: user time = 109.21 seconds = 1.82 minutes system time = 1.14 seconds = 0.02 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 6476.70 seconds = 107.95 minutes system time = 67.89 seconds = 1.13 minutes total time = 2359 seconds = 39.32 minutes *** tstart() called on g1 *** at Wed Mar 13 13:16:14 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5189266689083070 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4538878015334900 [Eh] Opposite-Spin Energy = -1.1913040261682506 [Eh] Correlation Energy = -1.6451918277017406 [Eh] Total Energy = -542.1641184966100582 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1512959338444967 [Eh] SCS Opposite-Spin Energy = -1.4295648314019007 [Eh] SCS Correlation Energy = -1.5808607652463973 [Eh] SCS Total Energy = -542.0997874341546776 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:16:18 2019 Module time: user time = 13.68 seconds = 0.23 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6490.38 seconds = 108.17 minutes system time = 68.33 seconds = 1.14 minutes total time = 2363 seconds = 39.38 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16411849661006) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.047382769730 0.000000000000 0.000000000000 2 -542.164118496610 -73.252777606495 -73.252777606495 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.8 -73.252778 Molecule: Setting geometry variable R to 3.900000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:16:19 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10734 B = 0.00696 C = 0.00680 [cm^-1] Rotational constants: A = 3217.93483 B = 208.68109 C = 203.88863 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7569744373E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061390071599 -3.09706e+01 1.91150e-01 @DF-RHF iter 1: -165.93411090596797 -1.34963e+02 2.10534e-01 @DF-RHF iter 2: -290.14071658779807 -1.24207e+02 1.21891e-01 DIIS @DF-RHF iter 3: -295.13266756641082 -4.99195e+00 2.61245e-02 DIIS @DF-RHF iter 4: -296.66911958718390 -1.53645e+00 6.49770e-03 DIIS @DF-RHF iter 5: -296.72283978280740 -5.37202e-02 1.23964e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72650638410721 -3.66660e-03 2.52208e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72651268091295 -6.29681e-06 7.84077e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72651268097241 -5.94582e-11 2.70986e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.437128 2A -5.285659 3A -5.285422 4A -5.285407 5A -1.979180 6A -1.979105 7A -1.979090 8A -1.978840 9A -1.978840 10A -0.583760 11A -0.105211 12A -0.105179 13A -0.104484 Virtual: 14A 0.188933 15A 0.243699 16A 0.264120 17A 0.320197 18A 0.329825 19A 0.340006 20A 0.387789 21A 0.423309 22A 0.440189 23A 0.491909 24A 0.509816 25A 0.575445 26A 0.597955 27A 0.619352 28A 0.639468 29A 0.665895 30A 0.698894 31A 0.730812 32A 0.755313 33A 0.790519 34A 0.800767 35A 0.825472 36A 0.842683 37A 0.860247 38A 0.867404 39A 0.881758 40A 0.887060 41A 0.889853 42A 0.890492 43A 0.897191 44A 0.947597 45A 1.007905 46A 1.015682 47A 1.038955 48A 1.101075 49A 1.196281 50A 1.214785 51A 1.337766 52A 1.382482 53A 1.620197 54A 1.686043 55A 1.760967 56A 1.800532 57A 1.851393 58A 1.855276 59A 1.885204 60A 1.955392 61A 2.038256 62A 2.047630 63A 2.148035 64A 2.162366 65A 2.168957 66A 2.185126 67A 2.246145 68A 2.277403 69A 2.279363 70A 2.316207 71A 2.317274 72A 2.372418 73A 2.392727 74A 2.430730 75A 2.457210 76A 2.466422 77A 2.494604 78A 2.526084 79A 2.562460 80A 2.681173 81A 2.736247 82A 2.759962 83A 2.815493 84A 2.826978 85A 2.946203 86A 2.954272 87A 2.977072 88A 3.043300 89A 3.062444 90A 3.150716 91A 3.219193 92A 3.231392 93A 3.276132 94A 3.319283 95A 3.355482 96A 3.453733 97A 3.530160 98A 3.542848 99A 3.603118 100A 3.679725 101A 3.981035 102A 4.026349 103A 4.048887 104A 4.104105 105A 4.147271 106A 4.186195 107A 4.223687 108A 4.322665 109A 4.354815 110A 4.384054 111A 4.458782 112A 4.466806 113A 4.482976 114A 4.540367 115A 4.706107 116A 4.866200 117A 4.972065 118A 5.089229 119A 5.132354 120A 5.267045 121A 5.295169 122A 5.509142 123A 5.922817 124A 6.285178 125A 6.306394 126A 6.407567 127A 6.434988 128A 19.432871 129A 19.437934 130A 19.505170 131A 19.551021 132A 19.763665 133A 26.774424 134A 26.920444 135A 27.020594 136A 56.659542 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72651268097241 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2784170823971408 Two-Electron Energy = 228.5519044014247072 Total Energy = -296.7265126809724052 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10734 B = 0.00696 C = 0.00680 [cm^-1] Rotational constants: A = 3217.93483 B = 208.68109 C = 203.88863 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2818223463E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73095206964445 -2.96731e+02 9.06445e-04 @DF-RHF iter 1: -296.74246479939421 -1.15127e-02 1.18450e-04 @DF-RHF iter 2: -296.74345160985939 -9.86810e-04 3.58994e-05 DIIS @DF-RHF iter 3: -296.74358148240043 -1.29873e-04 7.80951e-06 DIIS @DF-RHF iter 4: -296.74358489017584 -3.40778e-06 2.77008e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358538395956 -4.93784e-07 1.81241e-09 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74358538395990 -3.41061e-13 2.12272e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464615 2A -5.312801 3A -5.312799 4A -5.312799 5A -2.006701 6A -2.006699 7A -2.006699 8A -2.006695 9A -2.006694 10A -0.607691 11A -0.126083 12A -0.126079 13A -0.126050 Virtual: 14A 0.129579 15A 0.160020 16A 0.173687 17A 0.180764 18A 0.189028 19A 0.195086 20A 0.206140 21A 0.218278 22A 0.225349 23A 0.250444 24A 0.256787 25A 0.274834 26A 0.289479 27A 0.290474 28A 0.296900 29A 0.312989 30A 0.324822 31A 0.329332 32A 0.334887 33A 0.343608 34A 0.353779 35A 0.357862 36A 0.361909 37A 0.374196 38A 0.382582 39A 0.388513 40A 0.398884 41A 0.402877 42A 0.414188 43A 0.421258 44A 0.423392 45A 0.437350 46A 0.439071 47A 0.447951 48A 0.457900 49A 0.463415 50A 0.473493 51A 0.478841 52A 0.483279 53A 0.500363 54A 0.503076 55A 0.514743 56A 0.521725 57A 0.531035 58A 0.538180 59A 0.549172 60A 0.561651 61A 0.564489 62A 0.571823 63A 0.578832 64A 0.579237 65A 0.585668 66A 0.592009 67A 0.607134 68A 0.609819 69A 0.610512 70A 0.623308 71A 0.651417 72A 0.655720 73A 0.674155 74A 0.681543 75A 0.686800 76A 0.695850 77A 0.705395 78A 0.714135 79A 0.719351 80A 0.720847 81A 0.730207 82A 0.736178 83A 0.741157 84A 0.765983 85A 0.767131 86A 0.784300 87A 0.791580 88A 0.807295 89A 0.811182 90A 0.821798 91A 0.831018 92A 0.835815 93A 0.853799 94A 0.855148 95A 0.876314 96A 0.887996 97A 0.895044 98A 0.902903 99A 0.913763 100A 0.925479 101A 0.940208 102A 0.956290 103A 0.958949 104A 0.979158 105A 0.997747 106A 1.020799 107A 1.036259 108A 1.050768 109A 1.059680 110A 1.101544 111A 1.109071 112A 1.125434 113A 1.143225 114A 1.159789 115A 1.205624 116A 1.248628 117A 1.326921 118A 1.352666 119A 1.367781 120A 1.381158 121A 1.386734 122A 1.387735 123A 1.391220 124A 1.392591 125A 1.399443 126A 1.414778 127A 1.425696 128A 1.440670 129A 1.442556 130A 1.465019 131A 1.469055 132A 1.482358 133A 1.487874 134A 1.502811 135A 1.520054 136A 1.521515 137A 1.538257 138A 1.540548 139A 1.570167 140A 1.578507 141A 1.600754 142A 1.601963 143A 1.627556 144A 1.636140 145A 1.638714 146A 1.640674 147A 1.667664 148A 1.674731 149A 1.682163 150A 1.696565 151A 1.717382 152A 1.724267 153A 1.726250 154A 1.730982 155A 1.743206 156A 1.748481 157A 1.757719 158A 1.777357 159A 1.790424 160A 1.804499 161A 1.834685 162A 1.848725 163A 1.871677 164A 1.886789 165A 1.896986 166A 1.916296 167A 1.931922 168A 1.935690 169A 1.960331 170A 1.965528 171A 2.004353 172A 2.036832 173A 2.038667 174A 2.051325 175A 2.058093 176A 2.090973 177A 2.101674 178A 2.108057 179A 2.155182 180A 2.167857 181A 2.182761 182A 2.191415 183A 2.244298 184A 2.262710 185A 2.268922 186A 2.290494 187A 2.400126 188A 2.422681 189A 2.491963 190A 2.502486 191A 2.524703 192A 2.543754 193A 2.582559 194A 2.611738 195A 2.626951 196A 2.708897 197A 2.721609 198A 2.791662 199A 2.837991 200A 2.897334 201A 2.968639 202A 3.014011 203A 3.160016 204A 3.211482 205A 3.222062 206A 3.335891 207A 3.367360 208A 3.576306 209A 3.617479 210A 3.729459 211A 3.749471 212A 3.749775 213A 3.753030 214A 3.754636 215A 3.758145 216A 3.772410 217A 3.774092 218A 3.801855 219A 3.812502 220A 3.861216 221A 3.933889 222A 3.939442 223A 3.960895 224A 3.977295 225A 3.995336 226A 4.000985 227A 4.034131 228A 4.049762 229A 4.124639 230A 4.127063 231A 4.129193 232A 4.153118 233A 4.168465 234A 4.229412 235A 4.266687 236A 4.290973 237A 4.300540 238A 4.325015 239A 4.348640 240A 4.353396 241A 4.426978 242A 4.431087 243A 4.466910 244A 4.482349 245A 4.498818 246A 4.505301 247A 4.552159 248A 4.592566 249A 4.600137 250A 4.655280 251A 4.687960 252A 4.697504 253A 4.707389 254A 4.713558 255A 4.739081 256A 4.746010 257A 4.770813 258A 4.784224 259A 4.801519 260A 4.807180 261A 4.811006 262A 4.837179 263A 4.846150 264A 4.887206 265A 4.895604 266A 4.906964 267A 4.913607 268A 4.934832 269A 4.942104 270A 4.953234 271A 4.954692 272A 4.963256 273A 4.979766 274A 4.983770 275A 4.990915 276A 4.995169 277A 5.022279 278A 5.033273 279A 5.054549 280A 5.071281 281A 5.080183 282A 5.114822 283A 5.130187 284A 5.138969 285A 5.156618 286A 5.183361 287A 5.217119 288A 5.238201 289A 5.283651 290A 5.290628 291A 5.337149 292A 5.342311 293A 5.371815 294A 5.416230 295A 5.482517 296A 5.510958 297A 5.538864 298A 5.544625 299A 5.593915 300A 5.618527 301A 5.665754 302A 5.731980 303A 5.837098 304A 5.891680 305A 5.914748 306A 5.963235 307A 5.990571 308A 6.023593 309A 6.122556 310A 6.140665 311A 6.251969 312A 6.267209 313A 6.292714 314A 6.378565 315A 6.408716 316A 6.436967 317A 6.510912 318A 6.538514 319A 6.540306 320A 6.581363 321A 6.617023 322A 6.665072 323A 6.679097 324A 6.824193 325A 6.825929 326A 6.844915 327A 6.858493 328A 6.989631 329A 7.034851 330A 7.118217 331A 7.168188 332A 7.189934 333A 7.302874 334A 7.366998 335A 7.375023 336A 7.413523 337A 7.444274 338A 7.485026 339A 7.514507 340A 7.543278 341A 7.624664 342A 7.648685 343A 7.657401 344A 7.735945 345A 7.814331 346A 7.910413 347A 7.948227 348A 7.981401 349A 8.011176 350A 8.111432 351A 8.163242 352A 8.232545 353A 8.391674 354A 8.432228 355A 8.746291 356A 8.789765 357A 8.884696 358A 8.916316 359A 8.994089 360A 9.498059 361A 9.521537 362A 9.576374 363A 9.641916 364A 9.869700 365A 9.897577 366A 11.533900 367A 11.736464 368A 15.008014 369A 15.059198 370A 15.407025 371A 35.506702 372A 35.511862 373A 35.616902 374A 43.806268 375A 67.438307 376A 67.617147 377A 94.763907 378A 94.840435 379A 95.287029 380A 118.967011 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358538395990 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6423607834306040 Two-Electron Energy = 227.8987753994706793 Total Energy = -296.7435853839599531 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 184.2483 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -191.6199 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -7.3716 Total: 8.1315 Dipole Moment: [D] X: -3.0208 Y: -8.1848 Z: -18.7366 Total: 20.6683 *** tstop() called on g1 at Wed Mar 13 13:16:47 2019 Module time: user time = 91.14 seconds = 1.52 minutes system time = 0.53 seconds = 0.01 minutes total time = 28 seconds = 0.47 minutes Total time: user time = 6581.94 seconds = 109.70 minutes system time = 68.86 seconds = 1.15 minutes total time = 2392 seconds = 39.87 minutes *** tstart() called on g1 *** at Wed Mar 13 13:16:47 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435853839598963 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2120486417225892 [Eh] Opposite-Spin Energy = -0.3813402795098366 [Eh] Correlation Energy = -0.5933889212324258 [Eh] Total Energy = -297.3369743051923138 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0706828805741964 [Eh] SCS Opposite-Spin Energy = -0.4576083354118039 [Eh] SCS Correlation Energy = -0.5282912159860003 [Eh] SCS Total Energy = -297.2718765999458697 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:16:51 2019 Module time: user time = 9.76 seconds = 0.16 minutes system time = 0.31 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6591.70 seconds = 109.86 minutes system time = 69.17 seconds = 1.15 minutes total time = 2396 seconds = 39.93 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33697430519231) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:16:51 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10734 B = 0.00696 C = 0.00680 [cm^-1] Rotational constants: A = 3217.93483 B = 208.68109 C = 203.88863 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7569744373E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127192082286 -2.41091e+02 6.44818e-02 @DF-RHF iter 1: -243.22986398199248 -2.13859e+00 8.12790e-03 @DF-RHF iter 2: -243.36132587502604 -1.31462e-01 3.33657e-03 DIIS @DF-RHF iter 3: -243.38525259618561 -2.39267e-02 7.94558e-04 DIIS @DF-RHF iter 4: -243.38752131111599 -2.26871e-03 1.98821e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38769702900484 -1.75718e-04 6.45541e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38769703083884 -1.83400e-09 3.58610e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794078 2A -15.792643 3A -15.792354 4A -11.601386 5A -11.447632 6A -1.525759 7A -1.390108 8A -1.376043 9A -1.136275 10A -1.038108 11A -0.980233 12A -0.940988 13A -0.865428 14A -0.861893 15A -0.828150 16A -0.801503 17A -0.746943 18A -0.728025 19A -0.624070 20A -0.594611 Virtual: 21A -0.018852 22A 0.005979 23A 0.021999 24A 0.026993 25A 0.047583 26A 0.061484 27A 0.080329 28A 0.110908 29A 0.116197 30A 0.120296 31A 0.144652 32A 0.153404 33A 0.156716 34A 0.184403 35A 0.251527 36A 0.315619 37A 0.324750 38A 0.371232 39A 0.474987 40A 0.496831 41A 0.519098 42A 0.544637 43A 0.548627 44A 0.564634 45A 0.583454 46A 0.696828 47A 0.701349 48A 0.723366 49A 0.724181 50A 0.742490 51A 0.775519 52A 0.787350 53A 0.812227 54A 0.834998 55A 0.858867 56A 0.879918 57A 0.898782 58A 0.917157 59A 0.933526 60A 0.941948 61A 0.966841 62A 0.969697 63A 0.970211 64A 0.974082 65A 0.991342 66A 1.072573 67A 1.079496 68A 1.088548 69A 1.117570 70A 1.150370 71A 1.206258 72A 1.219711 73A 1.288296 74A 1.296375 75A 1.300052 76A 1.378384 77A 1.397593 78A 1.415738 79A 1.440985 80A 1.514913 81A 1.618242 82A 1.666874 83A 1.743889 84A 1.785002 85A 1.850947 86A 1.883849 87A 1.892024 88A 1.927532 89A 1.943338 90A 1.954138 91A 1.977504 92A 2.003484 93A 2.016671 94A 2.066918 95A 2.095039 96A 2.106576 97A 2.165871 98A 2.269236 99A 2.331521 100A 2.415407 101A 2.423536 102A 2.431535 103A 2.501416 104A 2.561242 105A 2.596863 106A 2.629914 107A 2.652475 108A 2.686014 109A 2.778070 110A 2.801362 111A 2.927286 112A 2.972610 113A 3.067539 114A 3.115487 115A 3.139480 116A 3.165324 117A 3.184632 118A 3.257238 119A 3.338081 120A 3.385892 121A 3.419224 122A 3.808680 123A 3.873099 124A 7.722944 125A 7.725138 126A 7.753713 127A 9.152699 128A 10.151862 129A 10.151904 130A 10.152957 131A 10.152977 132A 10.160390 133A 53.946429 134A 53.955142 135A 54.074849 136A 128.354469 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38769703083884 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9289999669783811 Two-Electron Energy = 266.0982710518122190 Total Energy = -243.3876970308388081 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 3.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10734 B = 0.00696 C = 0.00680 [cm^-1] Rotational constants: A = 3217.93483 B = 208.68109 C = 203.88863 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2818223463E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52223576501626 -2.43522e+02 1.00126e-02 @DF-RHF iter 1: -243.66295760036979 -1.40722e-01 3.16368e-04 @DF-RHF iter 2: -243.66387650146606 -9.18901e-04 5.59348e-05 DIIS @DF-RHF iter 3: -243.66393857470902 -6.20732e-05 2.06212e-05 DIIS @DF-RHF iter 4: -243.66394787572489 -9.30102e-06 5.17303e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394883534548 -9.59621e-07 1.10303e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394883534582 -3.41061e-13 4.50788e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789540 2A -15.789455 3A -15.787266 4A -11.595773 5A -11.440132 6A -1.535241 7A -1.400499 8A -1.387182 9A -1.142998 10A -1.042028 11A -0.976998 12A -0.938383 13A -0.861732 14A -0.859011 15A -0.826264 16A -0.797620 17A -0.745569 18A -0.727203 19A -0.622306 20A -0.592885 Virtual: 21A -0.082718 22A -0.059998 23A -0.057279 24A -0.043431 25A -0.028382 26A -0.027551 27A -0.021164 28A -0.013948 29A -0.007827 30A -0.005797 31A 0.005346 32A 0.034927 33A 0.038506 34A 0.047095 35A 0.050173 36A 0.057857 37A 0.068125 38A 0.070437 39A 0.084007 40A 0.087938 41A 0.093091 42A 0.100570 43A 0.104471 44A 0.115362 45A 0.120882 46A 0.128676 47A 0.132324 48A 0.143468 49A 0.150717 50A 0.160929 51A 0.164708 52A 0.167789 53A 0.171935 54A 0.180622 55A 0.186790 56A 0.192722 57A 0.195690 58A 0.202906 59A 0.204289 60A 0.212719 61A 0.224604 62A 0.232314 63A 0.237360 64A 0.252135 65A 0.258991 66A 0.268909 67A 0.273790 68A 0.281193 69A 0.285597 70A 0.289394 71A 0.296230 72A 0.308450 73A 0.313410 74A 0.318494 75A 0.327829 76A 0.330361 77A 0.337563 78A 0.344348 79A 0.347872 80A 0.365994 81A 0.376855 82A 0.379297 83A 0.392913 84A 0.399205 85A 0.407546 86A 0.415380 87A 0.430905 88A 0.433324 89A 0.435535 90A 0.445986 91A 0.453294 92A 0.469803 93A 0.475459 94A 0.487824 95A 0.513152 96A 0.518153 97A 0.533193 98A 0.541802 99A 0.548946 100A 0.558940 101A 0.572208 102A 0.585238 103A 0.595031 104A 0.606393 105A 0.614895 106A 0.620923 107A 0.623544 108A 0.639092 109A 0.643276 110A 0.660865 111A 0.665218 112A 0.673789 113A 0.687917 114A 0.708887 115A 0.717532 116A 0.732272 117A 0.755507 118A 0.762053 119A 0.771282 120A 0.776704 121A 0.784482 122A 0.797857 123A 0.813111 124A 0.817873 125A 0.836912 126A 0.845605 127A 0.874169 128A 0.888189 129A 0.918792 130A 0.935988 131A 0.944039 132A 0.962861 133A 0.967970 134A 0.994092 135A 1.005626 136A 1.009544 137A 1.025712 138A 1.030436 139A 1.066966 140A 1.072527 141A 1.074893 142A 1.090007 143A 1.129171 144A 1.134425 145A 1.146735 146A 1.170818 147A 1.172400 148A 1.198644 149A 1.205882 150A 1.222774 151A 1.236792 152A 1.264727 153A 1.288612 154A 1.295956 155A 1.313381 156A 1.340768 157A 1.368827 158A 1.376752 159A 1.378660 160A 1.419355 161A 1.437940 162A 1.460951 163A 1.492629 164A 1.511394 165A 1.514123 166A 1.551036 167A 1.569321 168A 1.597445 169A 1.622802 170A 1.632979 171A 1.640960 172A 1.664100 173A 1.689202 174A 1.723145 175A 1.731338 176A 1.837258 177A 1.841686 178A 1.863142 179A 1.863525 180A 1.865912 181A 1.866132 182A 1.872644 183A 1.880411 184A 1.898941 185A 1.918025 186A 1.926440 187A 1.936475 188A 1.944338 189A 1.953769 190A 1.973173 191A 1.991224 192A 2.000609 193A 2.008457 194A 2.039631 195A 2.055226 196A 2.110930 197A 2.195943 198A 2.205899 199A 2.206443 200A 2.237337 201A 2.242713 202A 2.250652 203A 2.296698 204A 2.307011 205A 2.387179 206A 2.422629 207A 2.441790 208A 2.534459 209A 2.616884 210A 2.628835 211A 2.655198 212A 2.718673 213A 2.744604 214A 2.809457 215A 2.831597 216A 2.882261 217A 2.892749 218A 2.918895 219A 2.935652 220A 2.975343 221A 2.994996 222A 3.013080 223A 3.030392 224A 3.051765 225A 3.063228 226A 3.084195 227A 3.144430 228A 3.161098 229A 3.166962 230A 3.204858 231A 3.213560 232A 3.233893 233A 3.262029 234A 3.283006 235A 3.289610 236A 3.293967 237A 3.303187 238A 3.307506 239A 3.330764 240A 3.341307 241A 3.357930 242A 3.367028 243A 3.415531 244A 3.428245 245A 3.464590 246A 3.488748 247A 3.528464 248A 3.549255 249A 3.566461 250A 3.588210 251A 3.598328 252A 3.633220 253A 3.641459 254A 3.658938 255A 3.665660 256A 3.692418 257A 3.740411 258A 3.743912 259A 3.800245 260A 3.831239 261A 3.877106 262A 3.909322 263A 3.931218 264A 3.942691 265A 3.949722 266A 4.023470 267A 4.036474 268A 4.049238 269A 4.067289 270A 4.090464 271A 4.126662 272A 4.138234 273A 4.169258 274A 4.184171 275A 4.206260 276A 4.216311 277A 4.220795 278A 4.224899 279A 4.237519 280A 4.250439 281A 4.277180 282A 4.289873 283A 4.306931 284A 4.350547 285A 4.357196 286A 4.389369 287A 4.429251 288A 4.431306 289A 4.459364 290A 4.465918 291A 4.507363 292A 4.533774 293A 4.564525 294A 4.579028 295A 4.608458 296A 4.628159 297A 4.672504 298A 4.713106 299A 4.822449 300A 4.868533 301A 4.917415 302A 4.944291 303A 4.947624 304A 4.967392 305A 4.984700 306A 4.992991 307A 5.018104 308A 5.028257 309A 5.042601 310A 5.077332 311A 5.111529 312A 5.151096 313A 5.203613 314A 5.241875 315A 5.271316 316A 5.271703 317A 5.333852 318A 5.384431 319A 5.394793 320A 5.406584 321A 5.458097 322A 5.496655 323A 5.516473 324A 5.557219 325A 5.570614 326A 5.575754 327A 5.612257 328A 5.635499 329A 5.678799 330A 5.744736 331A 5.776657 332A 5.806226 333A 5.819879 334A 5.851959 335A 5.871586 336A 5.884976 337A 5.940701 338A 5.986773 339A 6.013036 340A 6.032448 341A 6.085243 342A 6.108677 343A 6.151152 344A 6.173137 345A 6.315836 346A 6.442415 347A 6.600209 348A 6.735788 349A 6.815142 350A 6.971455 351A 7.048974 352A 7.126491 353A 7.160448 354A 7.318790 355A 10.039149 356A 10.045949 357A 10.086163 358A 10.086267 359A 10.088810 360A 10.090548 361A 10.101015 362A 10.101953 363A 10.111181 364A 10.191800 365A 12.569955 366A 12.571737 367A 12.607705 368A 12.613035 369A 12.645650 370A 16.974872 371A 24.414271 372A 24.741372 373A 34.021487 374A 34.086408 375A 34.517698 376A 84.029074 377A 84.035143 378A 84.157176 379A 88.167504 380A 288.950438 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394883534582 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4977880040682976 Two-Electron Energy = 266.3908072843951231 Total Energy = -243.6639488353458205 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4294 Z: -0.0007 Total: 1.4296 *** tstop() called on g1 at Wed Mar 13 13:17:21 2019 Module time: user time = 92.60 seconds = 1.54 minutes system time = 0.75 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 6684.30 seconds = 111.41 minutes system time = 69.92 seconds = 1.17 minutes total time = 2426 seconds = 40.43 minutes *** tstart() called on g1 *** at Wed Mar 13 13:17:21 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639488353458205 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393199670225186 [Eh] Opposite-Spin Energy = -0.8068603239202697 [Eh] Correlation Energy = -1.0461802909427882 [Eh] Total Energy = -244.7101291262886207 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797733223408395 [Eh] SCS Opposite-Spin Energy = -0.9682323887043236 [Eh] SCS Correlation Energy = -1.0480057110451630 [Eh] SCS Total Energy = -244.7119545463909844 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:17:26 2019 Module time: user time = 10.80 seconds = 0.18 minutes system time = 0.36 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6695.11 seconds = 111.59 minutes system time = 70.28 seconds = 1.17 minutes total time = 2431 seconds = 40.52 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71012912628862) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:17:26 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10734 B = 0.00696 C = 0.00680 [cm^-1] Rotational constants: A = 3217.93483 B = 208.68109 C = 203.88863 [MHz] Nuclear repulsion = 312.871348220391269 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7569744373E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41695951828001 -2.88417e+02 1.96032e-01 @DF-RHF iter 1: -426.93727595005657 -1.38520e+02 1.93062e-01 @DF-RHF iter 2: -434.16032084835217 -7.22304e+00 1.62360e-01 DIIS @DF-RHF iter 3: -504.44584703379121 -7.02855e+01 9.60407e-02 DIIS @DF-RHF iter 4: -446.53311134009931 5.79127e+01 7.76456e-02 DIIS @DF-RHF iter 5: -516.99326306908426 -7.04602e+01 6.32048e-02 DIIS @DF-RHF iter 6: -523.41997520984603 -6.42671e+00 4.42423e-02 DIIS @DF-RHF iter 7: -539.86967496207376 -1.64497e+01 1.17354e-02 DIIS @DF-RHF iter 8: -540.19783346628299 -3.28159e-01 3.15171e-03 DIIS @DF-RHF iter 9: -540.21839474903618 -2.05613e-02 1.32762e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22418483428646 -5.79009e-03 1.51481e-05 SOSCF, nmicro = 9 @DF-RHF iter 11: -540.22418704313998 -2.20885e-06 2.08347e-08 SOSCF, nmicro = 9 @DF-RHF iter 12: -540.22418704314305 -3.06954e-12 1.92620e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.674459 2A -15.673456 3A -15.661822 4A -11.478434 5A -11.343879 6A -7.549883 7A -5.398625 8A -5.398081 9A -5.398058 10A -2.092171 11A -2.091993 12A -2.091970 13A -2.091415 14A -2.091414 15A -1.402314 16A -1.269870 17A -1.250725 18A -1.024765 19A -0.919213 20A -0.858458 21A -0.817843 22A -0.746278 23A -0.737024 24A -0.710646 25A -0.696693 26A -0.688024 27A -0.632176 28A -0.623897 29A -0.499333 30A -0.474796 31A -0.219672 32A -0.217281 33A -0.217116 Virtual: 34A 0.101465 35A 0.128960 36A 0.133046 37A 0.141210 38A 0.169639 39A 0.188754 40A 0.214307 41A 0.221847 42A 0.229537 43A 0.290519 44A 0.350043 45A 0.435117 46A 0.443571 47A 0.484814 48A 0.541092 49A 0.584426 50A 0.610711 51A 0.631019 52A 0.643672 53A 0.661967 54A 0.677212 55A 0.684948 56A 0.717408 57A 0.729446 58A 0.757818 59A 0.775818 60A 0.776807 61A 0.777753 62A 0.777994 63A 0.802498 64A 0.805267 65A 0.828348 66A 0.835601 67A 0.837905 68A 0.848288 69A 0.889351 70A 0.910570 71A 0.950126 72A 0.976256 73A 0.996066 74A 1.020552 75A 1.046583 76A 1.055007 77A 1.077357 78A 1.232296 79A 1.244918 80A 1.324443 81A 1.328477 82A 1.409287 83A 1.415428 84A 1.426498 85A 1.501848 86A 1.519756 87A 1.538441 88A 1.564649 89A 1.623875 90A 1.719463 91A 1.779317 92A 1.861666 93A 1.908102 94A 1.962701 95A 1.993261 96A 2.007780 97A 2.042740 98A 2.067448 99A 2.071356 100A 2.092495 101A 2.123990 102A 2.134448 103A 2.177705 104A 2.211665 105A 2.226730 106A 2.280761 107A 2.386335 108A 2.441692 109A 2.530647 110A 2.543842 111A 2.547249 112A 2.614706 113A 2.677174 114A 2.720095 115A 2.747933 116A 2.776919 117A 2.808944 118A 2.893923 119A 2.908068 120A 3.045593 121A 3.096168 122A 3.176894 123A 3.223984 124A 3.249576 125A 3.285711 126A 3.310694 127A 3.377296 128A 3.464333 129A 3.508326 130A 3.536349 131A 3.931376 132A 3.995234 133A 19.320362 134A 19.325391 135A 19.393612 136A 56.546754 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22418704314305 => Energetics <= Nuclear Repulsion Energy = 312.8713482203912690 One-Electron Energy = -1470.1075073926569985 Two-Electron Energy = 617.0119721291225687 Total Energy = -540.2241870431430470 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 3.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10734 B = 0.00696 C = 0.00680 [cm^-1] Rotational constants: A = 3217.93483 B = 208.68109 C = 203.88863 [MHz] Nuclear repulsion = 312.871348220391269 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2818223463E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36323552348847 -5.40363e+02 1.00500e-02 @DF-RHF iter 1: -540.51577935094633 -1.52544e-01 3.38516e-04 @DF-RHF iter 2: -540.51755828660748 -1.77894e-03 6.81560e-05 DIIS @DF-RHF iter 3: -540.51771145760733 -1.53171e-04 2.79454e-05 DIIS @DF-RHF iter 4: -540.51773216457264 -2.07070e-05 7.86830e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51773537829399 -3.21372e-06 7.23150e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51773537829615 -2.16005e-12 5.69142e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.669714 2A -15.668941 3A -15.656753 4A -11.472055 5A -11.334762 6A -7.576342 7A -5.424624 8A -5.424502 9A -5.424474 10A -2.118560 11A -2.118513 12A -2.118484 13A -2.118332 14A -2.118330 15A -1.411116 16A -1.279468 17A -1.261110 18A -1.030318 19A -0.922057 20A -0.854501 21A -0.814217 22A -0.741972 23A -0.733242 24A -0.721191 25A -0.706756 26A -0.682666 27A -0.629424 28A -0.621256 29A -0.496971 30A -0.472153 31A -0.240778 32A -0.237905 33A -0.237828 Virtual: 34A 0.023739 35A 0.046727 36A 0.051835 37A 0.073684 38A 0.085355 39A 0.089348 40A 0.100086 41A 0.105901 42A 0.108874 43A 0.110769 44A 0.134515 45A 0.138499 46A 0.144424 47A 0.152460 48A 0.157935 49A 0.179760 50A 0.185563 51A 0.195741 52A 0.204422 53A 0.210289 54A 0.221079 55A 0.231283 56A 0.232085 57A 0.249169 58A 0.256642 59A 0.260062 60A 0.260966 61A 0.272126 62A 0.277325 63A 0.284324 64A 0.289023 65A 0.297600 66A 0.300854 67A 0.307632 68A 0.308885 69A 0.319519 70A 0.327031 71A 0.333539 72A 0.335380 73A 0.348686 74A 0.358638 75A 0.359117 76A 0.367722 77A 0.377270 78A 0.387375 79A 0.394501 80A 0.399744 81A 0.403353 82A 0.416202 83A 0.417895 84A 0.424470 85A 0.435639 86A 0.437442 87A 0.450089 88A 0.453339 89A 0.458622 90A 0.465460 91A 0.474883 92A 0.487733 93A 0.493351 94A 0.504078 95A 0.510712 96A 0.519918 97A 0.529232 98A 0.534375 99A 0.544131 100A 0.545043 101A 0.553286 102A 0.567928 103A 0.574450 104A 0.579212 105A 0.586729 106A 0.606820 107A 0.608766 108A 0.612381 109A 0.620486 110A 0.628635 111A 0.636031 112A 0.652957 113A 0.664651 114A 0.672788 115A 0.687555 116A 0.697300 117A 0.705266 118A 0.725792 119A 0.733268 120A 0.748830 121A 0.755019 122A 0.796487 123A 0.820359 124A 0.822804 125A 0.835746 126A 0.848564 127A 0.868546 128A 0.882080 129A 0.883980 130A 0.892006 131A 0.909024 132A 0.921249 133A 0.930409 134A 0.936138 135A 0.953769 136A 0.976168 137A 0.995452 138A 1.010167 139A 1.033578 140A 1.054345 141A 1.064027 142A 1.078399 143A 1.082513 144A 1.108230 145A 1.121506 146A 1.133558 147A 1.141378 148A 1.153973 149A 1.176694 150A 1.181439 151A 1.194720 152A 1.206697 153A 1.236163 154A 1.246044 155A 1.254978 156A 1.269903 157A 1.276542 158A 1.277177 159A 1.281705 160A 1.285575 161A 1.304766 162A 1.311170 163A 1.323765 164A 1.336710 165A 1.353518 166A 1.359446 167A 1.374791 168A 1.394001 169A 1.402701 170A 1.417023 171A 1.426144 172A 1.462678 173A 1.484453 174A 1.490737 175A 1.494204 176A 1.541405 177A 1.548906 178A 1.580405 179A 1.599440 180A 1.606225 181A 1.630715 182A 1.631152 183A 1.638354 184A 1.672502 185A 1.685953 186A 1.718131 187A 1.729532 188A 1.734541 189A 1.751298 190A 1.762218 191A 1.781086 192A 1.827317 193A 1.837961 194A 1.884972 195A 1.924469 196A 1.928445 197A 1.957688 198A 1.966032 199A 1.970826 200A 1.982980 201A 2.023491 202A 2.041461 203A 2.050878 204A 2.076151 205A 2.107676 206A 2.117445 207A 2.121979 208A 2.146205 209A 2.169354 210A 2.227612 211A 2.314186 212A 2.362166 213A 2.418080 214A 2.505989 215A 2.540564 216A 2.564149 217A 2.651132 218A 2.734672 219A 2.746130 220A 2.779939 221A 2.833696 222A 2.865289 223A 2.921619 224A 2.952242 225A 2.995086 226A 3.007181 227A 3.028881 228A 3.045845 229A 3.090065 230A 3.100493 231A 3.131973 232A 3.148025 233A 3.169190 234A 3.182389 235A 3.203393 236A 3.255139 237A 3.271865 238A 3.284305 239A 3.321469 240A 3.332028 241A 3.354914 242A 3.379090 243A 3.401740 244A 3.411504 245A 3.414072 246A 3.424065 247A 3.430121 248A 3.447833 249A 3.457832 250A 3.478373 251A 3.482228 252A 3.529968 253A 3.546032 254A 3.579985 255A 3.592447 256A 3.636588 257A 3.638078 258A 3.638552 259A 3.642887 260A 3.645865 261A 3.662750 262A 3.671405 263A 3.672179 264A 3.684169 265A 3.695642 266A 3.711309 267A 3.726967 268A 3.750538 269A 3.762110 270A 3.768786 271A 3.783948 272A 3.809741 273A 3.858354 274A 3.861932 275A 3.914725 276A 3.951481 277A 3.987726 278A 4.031018 279A 4.045998 280A 4.058463 281A 4.076555 282A 4.136345 283A 4.157632 284A 4.166749 285A 4.197040 286A 4.212403 287A 4.248589 288A 4.257311 289A 4.294866 290A 4.324500 291A 4.332792 292A 4.334174 293A 4.340979 294A 4.351735 295A 4.372236 296A 4.399336 297A 4.405834 298A 4.431296 299A 4.466908 300A 4.473409 301A 4.502818 302A 4.544408 303A 4.547353 304A 4.566932 305A 4.579498 306A 4.624241 307A 4.652747 308A 4.681645 309A 4.695383 310A 4.725220 311A 4.743229 312A 4.781069 313A 4.835622 314A 4.928383 315A 4.936330 316A 4.986479 317A 5.028641 318A 5.061076 319A 5.075098 320A 5.096310 321A 5.105926 322A 5.112032 323A 5.137365 324A 5.146653 325A 5.162307 326A 5.206582 327A 5.232960 328A 5.272155 329A 5.317461 330A 5.358365 331A 5.383382 332A 5.387081 333A 5.455280 334A 5.496039 335A 5.516849 336A 5.526825 337A 5.573129 338A 5.612932 339A 5.635833 340A 5.674417 341A 5.680585 342A 5.692031 343A 5.730111 344A 5.746351 345A 5.797092 346A 5.868366 347A 5.894240 348A 5.928793 349A 5.940032 350A 5.961801 351A 5.992618 352A 5.997669 353A 6.066162 354A 6.108089 355A 6.138474 356A 6.154282 357A 6.206700 358A 6.225821 359A 6.270625 360A 6.296205 361A 6.438153 362A 6.562273 363A 6.722347 364A 6.856614 365A 6.938952 366A 7.096327 367A 7.173108 368A 7.248556 369A 7.283535 370A 7.442015 371A 24.537456 372A 24.847288 373A 34.143006 374A 34.210007 375A 34.640856 376A 35.395035 377A 35.400295 378A 35.506934 379A 43.694642 380A 118.855308 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51773537829615 => Energetics <= Nuclear Repulsion Energy = 312.8713482203912690 One-Electron Energy = -1470.0995369290767485 Two-Electron Energy = 616.7104533303894414 Total Energy = -540.5177353782961518 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 184.2483 Electronic Dipole Moment: [e a0] X: -30.7406 Y: -82.7693 Z: -190.7106 Dipole Moment: [e a0] X: -1.0363 Y: -2.2868 Z: -6.4623 Total: 6.9329 Dipole Moment: [D] X: -2.6339 Y: -5.8126 Z: -16.4255 Total: 17.6216 *** tstop() called on g1 at Wed Mar 13 13:18:05 2019 Module time: user time = 107.01 seconds = 1.78 minutes system time = 1.10 seconds = 0.02 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 6802.13 seconds = 113.37 minutes system time = 71.38 seconds = 1.19 minutes total time = 2470 seconds = 41.17 minutes *** tstart() called on g1 *** at Wed Mar 13 13:18:05 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5177353782961518 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4535154902376206 [Eh] Opposite-Spin Energy = -1.1907716204156666 [Eh] Correlation Energy = -1.6442871106532873 [Eh] Total Energy = -542.1620224889494466 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1511718300792069 [Eh] SCS Opposite-Spin Energy = -1.4289259444987998 [Eh] SCS Correlation Energy = -1.5800977745780067 [Eh] SCS Total Energy = -542.0978331528741592 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:18:10 2019 Module time: user time = 13.63 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6815.76 seconds = 113.60 minutes system time = 71.81 seconds = 1.20 minutes total time = 2475 seconds = 41.25 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.16202248894945) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.047103431481 0.000000000000 0.000000000000 2 -542.162022488949 -72.112800292502 -72.112800292502 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 3.9 -72.112800 Molecule: Setting geometry variable R to 4.000000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:18:10 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10672 B = 0.00669 C = 0.00654 [cm^-1] Rotational constants: A = 3199.51406 B = 200.45032 C = 195.96958 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7605926336E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061326934313 -3.09706e+01 1.90383e-01 @DF-RHF iter 1: -165.33493995043665 -1.34364e+02 2.10421e-01 @DF-RHF iter 2: -290.14628029431321 -1.24811e+02 1.21935e-01 DIIS @DF-RHF iter 3: -295.13052082825402 -4.98424e+00 2.61518e-02 DIIS @DF-RHF iter 4: -296.66984483015938 -1.53932e+00 6.48562e-03 DIIS @DF-RHF iter 5: -296.72273281635773 -5.28880e-02 1.24511e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72635059160757 -3.61778e-03 2.43873e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72635638494609 -5.79334e-06 7.18886e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72635638499474 -4.86580e-11 2.23539e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.436713 2A -5.285236 3A -5.285012 4A -5.284998 5A -1.978755 6A -1.978684 7A -1.978670 8A -1.978434 9A -1.978434 10A -0.583429 11A -0.104901 12A -0.104873 13A -0.104240 Virtual: 14A 0.187252 15A 0.241413 16A 0.261977 17A 0.318414 18A 0.328052 19A 0.338418 20A 0.385619 21A 0.421634 22A 0.438113 23A 0.490123 24A 0.507367 25A 0.573866 26A 0.595847 27A 0.617892 28A 0.637394 29A 0.664123 30A 0.696729 31A 0.728848 32A 0.752054 33A 0.790701 34A 0.798226 35A 0.824623 36A 0.840119 37A 0.857803 38A 0.870424 39A 0.879347 40A 0.887905 41A 0.890192 42A 0.890584 43A 0.895506 44A 0.938130 45A 1.001898 46A 1.009421 47A 1.034490 48A 1.096793 49A 1.192587 50A 1.211522 51A 1.335408 52A 1.380096 53A 1.618839 54A 1.684111 55A 1.759070 56A 1.796313 57A 1.847886 58A 1.852785 59A 1.882223 60A 1.953242 61A 2.036728 62A 2.045324 63A 2.146030 64A 2.159966 65A 2.165396 66A 2.183190 67A 2.244740 68A 2.276103 69A 2.277630 70A 2.313679 71A 2.314563 72A 2.369763 73A 2.389748 74A 2.428825 75A 2.454361 76A 2.463058 77A 2.492308 78A 2.524167 79A 2.559378 80A 2.678745 81A 2.733879 82A 2.757136 83A 2.813010 84A 2.819490 85A 2.942882 86A 2.951534 87A 2.972288 88A 3.039385 89A 3.059812 90A 3.147936 91A 3.217157 92A 3.228781 93A 3.271752 94A 3.316919 95A 3.352512 96A 3.451546 97A 3.528101 98A 3.541350 99A 3.600580 100A 3.677509 101A 3.978817 102A 4.023451 103A 4.045697 104A 4.101086 105A 4.144625 106A 4.183453 107A 4.218438 108A 4.319877 109A 4.352034 110A 4.380148 111A 4.455535 112A 4.464229 113A 4.480018 114A 4.537259 115A 4.703369 116A 4.862847 117A 4.968744 118A 5.086613 119A 5.129476 120A 5.265660 121A 5.293697 122A 5.506399 123A 5.920230 124A 6.282666 125A 6.303080 126A 6.404402 127A 6.432039 128A 19.431989 129A 19.435838 130A 19.495943 131A 19.546157 132A 19.762068 133A 26.771508 134A 26.917522 135A 27.017126 136A 56.655728 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72635638499474 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2879610253653482 Two-Electron Energy = 228.5616046403706036 Total Energy = -296.7263563849947445 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10672 B = 0.00669 C = 0.00654 [cm^-1] Rotational constants: A = 3199.51406 B = 200.45032 C = 195.96958 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2908955576E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73079125487487 -2.96731e+02 9.12232e-04 @DF-RHF iter 1: -296.74246237944800 -1.16711e-02 1.19228e-04 @DF-RHF iter 2: -296.74345618034084 -9.93801e-04 3.59765e-05 DIIS @DF-RHF iter 3: -296.74358586147230 -1.29681e-04 7.60554e-06 DIIS @DF-RHF iter 4: -296.74358911885764 -3.25739e-06 2.64362e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358956726502 -4.48407e-07 1.64845e-09 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74358956726513 -1.13687e-13 1.92672e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464625 2A -5.312811 3A -5.312809 4A -5.312809 5A -2.006711 6A -2.006709 7A -2.006709 8A -2.006705 9A -2.006705 10A -0.607700 11A -0.126091 12A -0.126087 13A -0.126058 Virtual: 14A 0.128627 15A 0.159035 16A 0.173026 17A 0.181329 18A 0.188812 19A 0.194507 20A 0.205473 21A 0.217069 22A 0.224191 23A 0.249185 24A 0.255418 25A 0.273674 26A 0.288311 27A 0.289371 28A 0.295392 29A 0.311559 30A 0.323670 31A 0.327922 32A 0.333681 33A 0.341677 34A 0.351131 35A 0.356757 36A 0.360267 37A 0.372662 38A 0.380402 39A 0.386791 40A 0.397485 41A 0.401392 42A 0.412684 43A 0.419253 44A 0.422234 45A 0.435676 46A 0.437556 47A 0.445905 48A 0.456401 49A 0.461618 50A 0.471574 51A 0.477204 52A 0.481440 53A 0.497464 54A 0.501156 55A 0.512723 56A 0.520742 57A 0.529665 58A 0.535782 59A 0.547768 60A 0.559981 61A 0.562541 62A 0.570364 63A 0.576606 64A 0.578378 65A 0.583570 66A 0.590407 67A 0.604410 68A 0.607977 69A 0.608094 70A 0.621451 71A 0.648854 72A 0.651893 73A 0.673127 74A 0.680413 75A 0.685429 76A 0.693858 77A 0.705016 78A 0.714486 79A 0.718734 80A 0.720902 81A 0.729198 82A 0.734824 83A 0.738717 84A 0.762882 85A 0.764737 86A 0.781098 87A 0.789100 88A 0.803892 89A 0.807534 90A 0.818613 91A 0.827334 92A 0.831340 93A 0.849148 94A 0.851282 95A 0.872283 96A 0.885502 97A 0.892415 98A 0.900355 99A 0.911629 100A 0.921112 101A 0.936967 102A 0.951636 103A 0.954687 104A 0.977057 105A 0.993790 106A 1.017005 107A 1.034000 108A 1.047300 109A 1.055239 110A 1.098700 111A 1.106586 112A 1.119319 113A 1.140924 114A 1.157540 115A 1.203498 116A 1.246701 117A 1.325217 118A 1.351045 119A 1.366104 120A 1.380684 121A 1.386420 122A 1.387599 123A 1.389568 124A 1.391002 125A 1.397465 126A 1.412843 127A 1.421420 128A 1.437233 129A 1.440664 130A 1.461476 131A 1.463788 132A 1.479568 133A 1.485752 134A 1.500711 135A 1.517919 136A 1.519155 137A 1.535091 138A 1.538714 139A 1.562909 140A 1.572526 141A 1.597009 142A 1.599676 143A 1.623106 144A 1.633777 145A 1.635763 146A 1.638659 147A 1.664822 148A 1.671653 149A 1.679785 150A 1.695274 151A 1.714577 152A 1.720839 153A 1.724125 154A 1.726396 155A 1.738885 156A 1.745741 157A 1.754591 158A 1.773677 159A 1.786805 160A 1.798778 161A 1.830895 162A 1.846287 163A 1.866224 164A 1.882107 165A 1.896247 166A 1.912189 167A 1.928005 168A 1.929844 169A 1.955136 170A 1.963075 171A 1.993476 172A 2.035370 173A 2.036517 174A 2.048540 175A 2.055082 176A 2.086515 177A 2.094644 178A 2.100867 179A 2.151207 180A 2.162951 181A 2.178894 182A 2.188708 183A 2.241329 184A 2.259492 185A 2.266742 186A 2.287743 187A 2.397016 188A 2.420005 189A 2.489306 190A 2.499808 191A 2.521450 192A 2.534836 193A 2.580034 194A 2.608932 195A 2.623007 196A 2.706135 197A 2.718933 198A 2.789029 199A 2.834731 200A 2.894367 201A 2.966225 202A 3.011552 203A 3.157549 204A 3.208831 205A 3.219277 206A 3.332964 207A 3.363680 208A 3.571951 209A 3.614948 210A 3.728194 211A 3.749241 212A 3.749629 213A 3.751313 214A 3.753201 215A 3.756056 216A 3.769088 217A 3.770668 218A 3.796297 219A 3.810578 220A 3.859261 221A 3.932376 222A 3.936425 223A 3.958340 224A 3.975043 225A 3.992852 226A 3.998794 227A 4.031636 228A 4.048085 229A 4.122625 230A 4.125461 231A 4.126587 232A 4.151510 233A 4.166042 234A 4.226819 235A 4.262954 236A 4.288405 237A 4.298199 238A 4.323361 239A 4.347012 240A 4.350592 241A 4.424105 242A 4.428485 243A 4.464426 244A 4.479639 245A 4.496550 246A 4.503654 247A 4.550177 248A 4.589907 249A 4.596980 250A 4.652741 251A 4.685399 252A 4.694943 253A 4.704633 254A 4.710778 255A 4.736428 256A 4.742472 257A 4.767741 258A 4.779964 259A 4.799222 260A 4.801823 261A 4.808605 262A 4.834969 263A 4.844048 264A 4.884949 265A 4.892844 266A 4.904433 267A 4.908799 268A 4.932428 269A 4.939980 270A 4.950252 271A 4.951212 272A 4.960573 273A 4.977499 274A 4.980419 275A 4.988568 276A 4.991749 277A 5.017159 278A 5.030936 279A 5.048433 280A 5.067698 281A 5.077763 282A 5.111129 283A 5.128896 284A 5.136288 285A 5.154016 286A 5.181868 287A 5.214785 288A 5.234613 289A 5.281772 290A 5.287991 291A 5.334958 292A 5.339119 293A 5.369753 294A 5.413106 295A 5.480434 296A 5.508557 297A 5.537204 298A 5.542257 299A 5.591144 300A 5.615453 301A 5.663026 302A 5.729550 303A 5.834738 304A 5.889035 305A 5.912398 306A 5.960827 307A 5.988365 308A 6.022121 309A 6.119765 310A 6.138991 311A 6.250190 312A 6.264872 313A 6.290206 314A 6.376071 315A 6.406426 316A 6.434132 317A 6.508118 318A 6.535489 319A 6.538032 320A 6.578607 321A 6.614207 322A 6.662076 323A 6.676968 324A 6.821295 325A 6.823101 326A 6.843227 327A 6.855740 328A 6.987724 329A 7.032429 330A 7.116261 331A 7.166499 332A 7.187655 333A 7.298541 334A 7.364428 335A 7.371464 336A 7.409145 337A 7.441742 338A 7.481576 339A 7.512066 340A 7.538298 341A 7.619541 342A 7.640684 343A 7.654468 344A 7.733215 345A 7.810516 346A 7.907795 347A 7.946889 348A 7.978848 349A 8.009160 350A 8.108899 351A 8.160739 352A 8.229766 353A 8.389206 354A 8.429689 355A 8.743252 356A 8.787055 357A 8.881824 358A 8.914060 359A 8.990822 360A 9.495254 361A 9.519076 362A 9.573698 363A 9.639409 364A 9.866140 365A 9.895168 366A 11.532203 367A 11.733555 368A 15.005274 369A 15.053830 370A 15.404362 371A 35.505365 372A 35.509979 373A 35.604051 374A 43.798374 375A 67.434962 376A 67.614958 377A 94.759769 378A 94.833772 379A 95.284286 380A 118.964988 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358956726513 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6421238333463180 Two-Electron Energy = 227.8985342660812137 Total Energy = -296.7435895672650759 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 188.9726 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -196.5333 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -7.5607 Total: 8.3034 Dipole Moment: [D] X: -3.0208 Y: -8.1848 Z: -19.2174 Total: 21.1051 *** tstop() called on g1 at Wed Mar 13 13:18:42 2019 Module time: user time = 90.37 seconds = 1.51 minutes system time = 0.52 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 6906.52 seconds = 115.11 minutes system time = 72.33 seconds = 1.21 minutes total time = 2507 seconds = 41.78 minutes *** tstart() called on g1 *** at Wed Mar 13 13:18:42 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435895672651327 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2119882532766981 [Eh] Opposite-Spin Energy = -0.3811647547307183 [Eh] Correlation Energy = -0.5931530080074163 [Eh] Total Energy = -297.3367425752725239 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0706627510922327 [Eh] SCS Opposite-Spin Energy = -0.4573977056768619 [Eh] SCS Correlation Energy = -0.5280604567690945 [Eh] SCS Total Energy = -297.2716500240342157 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:18:46 2019 Module time: user time = 9.93 seconds = 0.17 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6916.45 seconds = 115.27 minutes system time = 72.67 seconds = 1.21 minutes total time = 2511 seconds = 41.85 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33674257527252) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:18:46 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10672 B = 0.00669 C = 0.00654 [cm^-1] Rotational constants: A = 3199.51406 B = 200.45032 C = 195.96958 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7605926336E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127197807172 -2.41091e+02 6.44817e-02 @DF-RHF iter 1: -243.22983435603820 -2.13856e+00 8.12801e-03 @DF-RHF iter 2: -243.36129602415568 -1.31462e-01 3.33620e-03 DIIS @DF-RHF iter 3: -243.38521751238596 -2.39215e-02 7.94599e-04 DIIS @DF-RHF iter 4: -243.38748607893518 -2.26857e-03 1.98917e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38766189721395 -1.75818e-04 6.45882e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38766189904993 -1.83599e-09 3.58195e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794042 2A -15.792566 3A -15.792317 4A -11.601349 5A -11.447611 6A -1.525719 7A -1.390072 8A -1.376001 9A -1.136247 10A -1.038074 11A -0.980194 12A -0.940945 13A -0.865393 14A -0.861853 15A -0.828126 16A -0.801472 17A -0.746924 18A -0.728005 19A -0.624043 20A -0.594585 Virtual: 21A -0.018436 22A 0.006047 23A 0.022142 24A 0.027202 25A 0.048262 26A 0.062001 27A 0.080293 28A 0.111447 29A 0.116228 30A 0.120386 31A 0.145192 32A 0.154550 33A 0.157392 34A 0.184275 35A 0.249010 36A 0.315345 37A 0.324719 38A 0.370820 39A 0.474417 40A 0.496801 41A 0.519101 42A 0.544286 43A 0.546921 44A 0.564651 45A 0.581453 46A 0.696845 47A 0.701339 48A 0.723397 49A 0.724219 50A 0.742516 51A 0.775608 52A 0.787393 53A 0.813180 54A 0.835863 55A 0.859204 56A 0.879819 57A 0.897428 58A 0.920007 59A 0.933826 60A 0.942387 61A 0.968852 62A 0.971361 63A 0.971756 64A 0.973323 65A 0.988086 66A 1.073568 67A 1.079548 68A 1.085655 69A 1.117294 70A 1.144063 71A 1.204968 72A 1.219671 73A 1.288261 74A 1.296387 75A 1.300053 76A 1.378323 77A 1.397622 78A 1.413951 79A 1.439645 80A 1.514897 81A 1.618259 82A 1.666815 83A 1.743820 84A 1.784989 85A 1.850692 86A 1.883643 87A 1.891806 88A 1.927510 89A 1.942696 90A 1.953758 91A 1.977230 92A 2.003181 93A 2.015957 94A 2.066744 95A 2.094754 96A 2.106476 97A 2.165635 98A 2.269249 99A 2.331324 100A 2.415198 101A 2.423551 102A 2.431360 103A 2.501202 104A 2.561265 105A 2.596518 106A 2.629840 107A 2.652517 108A 2.686049 109A 2.778099 110A 2.801375 111A 2.927322 112A 2.972641 113A 3.067533 114A 3.115510 115A 3.139284 116A 3.165167 117A 3.184268 118A 3.257255 119A 3.338081 120A 3.385926 121A 3.419242 122A 3.808620 123A 3.872982 124A 7.724127 125A 7.725808 126A 7.750907 127A 9.151203 128A 10.153573 129A 10.153600 130A 10.154168 131A 10.154218 132A 10.159486 133A 53.945915 134A 53.952561 135A 54.056921 136A 128.349539 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38766189904993 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9303119600325545 Two-Electron Energy = 266.0996181766552695 Total Energy = -243.3876618990499310 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10672 B = 0.00669 C = 0.00654 [cm^-1] Rotational constants: A = 3199.51406 B = 200.45032 C = 195.96958 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2908955576E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52223654512144 -2.43522e+02 1.00112e-02 @DF-RHF iter 1: -243.66295322464703 -1.40717e-01 3.16360e-04 @DF-RHF iter 2: -243.66387434437274 -9.21120e-04 5.59508e-05 DIIS @DF-RHF iter 3: -243.66393664461154 -6.23002e-05 2.06258e-05 DIIS @DF-RHF iter 4: -243.66394597051610 -9.32590e-06 5.19461e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394693991151 -9.69395e-07 1.11278e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394693991148 2.84217e-14 4.55640e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789540 2A -15.789455 3A -15.787267 4A -11.595772 5A -11.440131 6A -1.535241 7A -1.400499 8A -1.387182 9A -1.142998 10A -1.042028 11A -0.976998 12A -0.938383 13A -0.861732 14A -0.859011 15A -0.826264 16A -0.797619 17A -0.745569 18A -0.727203 19A -0.622305 20A -0.592884 Virtual: 21A -0.082767 22A -0.059602 23A -0.056985 24A -0.043001 25A -0.028216 26A -0.027573 27A -0.021289 28A -0.014069 29A -0.007910 30A -0.005744 31A 0.004526 32A 0.034896 33A 0.038392 34A 0.047145 35A 0.049752 36A 0.057764 37A 0.067621 38A 0.070376 39A 0.083458 40A 0.087998 41A 0.092577 42A 0.100822 43A 0.104175 44A 0.115372 45A 0.121192 46A 0.129425 47A 0.132094 48A 0.142839 49A 0.150290 50A 0.160628 51A 0.164265 52A 0.166674 53A 0.171348 54A 0.179833 55A 0.185934 56A 0.192170 57A 0.194494 58A 0.202004 59A 0.203231 60A 0.211488 61A 0.224324 62A 0.231366 63A 0.236968 64A 0.250315 65A 0.258795 66A 0.267494 67A 0.272859 68A 0.280509 69A 0.284275 70A 0.288853 71A 0.295271 72A 0.306854 73A 0.312970 74A 0.317518 75A 0.327207 76A 0.329671 77A 0.335935 78A 0.342964 79A 0.346855 80A 0.365684 81A 0.376803 82A 0.379019 83A 0.392367 84A 0.399391 85A 0.407351 86A 0.415426 87A 0.430603 88A 0.432710 89A 0.435210 90A 0.445418 91A 0.452146 92A 0.469911 93A 0.474774 94A 0.487110 95A 0.512921 96A 0.518465 97A 0.533510 98A 0.541268 99A 0.547965 100A 0.558895 101A 0.572852 102A 0.585515 103A 0.594398 104A 0.606949 105A 0.615045 106A 0.620488 107A 0.621742 108A 0.636971 109A 0.641877 110A 0.657369 111A 0.661861 112A 0.671008 113A 0.686574 114A 0.707980 115A 0.717404 116A 0.731562 117A 0.754763 118A 0.757010 119A 0.770921 120A 0.775764 121A 0.781704 122A 0.797033 123A 0.812399 124A 0.816730 125A 0.833863 126A 0.845167 127A 0.872048 128A 0.886218 129A 0.918532 130A 0.935916 131A 0.943420 132A 0.962555 133A 0.966999 134A 0.990989 135A 1.005224 136A 1.007387 137A 1.023624 138A 1.030687 139A 1.063867 140A 1.071732 141A 1.072753 142A 1.089329 143A 1.126819 144A 1.133295 145A 1.146506 146A 1.165623 147A 1.171588 148A 1.198306 149A 1.201492 150A 1.222636 151A 1.235047 152A 1.264146 153A 1.288080 154A 1.295780 155A 1.310961 156A 1.339678 157A 1.368152 158A 1.375998 159A 1.378293 160A 1.417762 161A 1.436862 162A 1.460618 163A 1.492270 164A 1.510741 165A 1.513898 166A 1.550735 167A 1.569639 168A 1.597208 169A 1.622969 170A 1.632527 171A 1.640868 172A 1.663915 173A 1.687652 174A 1.721991 175A 1.731231 176A 1.836379 177A 1.844989 178A 1.863817 179A 1.864633 180A 1.866405 181A 1.866850 182A 1.871501 183A 1.877964 184A 1.896725 185A 1.910986 186A 1.921966 187A 1.934298 188A 1.940649 189A 1.954052 190A 1.971326 191A 1.989901 192A 1.996696 193A 2.000043 194A 2.034075 195A 2.056088 196A 2.111631 197A 2.195544 198A 2.205988 199A 2.206684 200A 2.235255 201A 2.240789 202A 2.246320 203A 2.289739 204A 2.303181 205A 2.387089 206A 2.421110 207A 2.441635 208A 2.533208 209A 2.612915 210A 2.627418 211A 2.653544 212A 2.714954 213A 2.743441 214A 2.808074 215A 2.830692 216A 2.881755 217A 2.891760 218A 2.917566 219A 2.933433 220A 2.975248 221A 2.994865 222A 3.012536 223A 3.030004 224A 3.050279 225A 3.061633 226A 3.082676 227A 3.143621 228A 3.160579 229A 3.165782 230A 3.202359 231A 3.213167 232A 3.233826 233A 3.261940 234A 3.282733 235A 3.288843 236A 3.293628 237A 3.302858 238A 3.306254 239A 3.329971 240A 3.338976 241A 3.357590 242A 3.366850 243A 3.415302 244A 3.428311 245A 3.464260 246A 3.488618 247A 3.527510 248A 3.549012 249A 3.566126 250A 3.588088 251A 3.597554 252A 3.632626 253A 3.640894 254A 3.658761 255A 3.665449 256A 3.692289 257A 3.740034 258A 3.743124 259A 3.800115 260A 3.829743 261A 3.876953 262A 3.908101 263A 3.931034 264A 3.942485 265A 3.947532 266A 4.023052 267A 4.035752 268A 4.048847 269A 4.063038 270A 4.090454 271A 4.125550 272A 4.136420 273A 4.165935 274A 4.184564 275A 4.205398 276A 4.214927 277A 4.220201 278A 4.224000 279A 4.237198 280A 4.249904 281A 4.275932 282A 4.289592 283A 4.306740 284A 4.350009 285A 4.356563 286A 4.389157 287A 4.428997 288A 4.431108 289A 4.459135 290A 4.465496 291A 4.507086 292A 4.532985 293A 4.564181 294A 4.578470 295A 4.607672 296A 4.627984 297A 4.672329 298A 4.713064 299A 4.822283 300A 4.868402 301A 4.917374 302A 4.944180 303A 4.947456 304A 4.966936 305A 4.984310 306A 4.992805 307A 5.017791 308A 5.028078 309A 5.042368 310A 5.077042 311A 5.111241 312A 5.149485 313A 5.203391 314A 5.241835 315A 5.271221 316A 5.271599 317A 5.333778 318A 5.384354 319A 5.394555 320A 5.405465 321A 5.457955 322A 5.496509 323A 5.516341 324A 5.556971 325A 5.570441 326A 5.575188 327A 5.612018 328A 5.635096 329A 5.678565 330A 5.744672 331A 5.776206 332A 5.805191 333A 5.819764 334A 5.851875 335A 5.870925 336A 5.884770 337A 5.940581 338A 5.986646 339A 6.013006 340A 6.032296 341A 6.085229 342A 6.108491 343A 6.150839 344A 6.173026 345A 6.315726 346A 6.442239 347A 6.600105 348A 6.735661 349A 6.814994 350A 6.971037 351A 7.048751 352A 7.125683 353A 7.160373 354A 7.318777 355A 10.038984 356A 10.045146 357A 10.087841 358A 10.087926 359A 10.089760 360A 10.091200 361A 10.100398 362A 10.101012 363A 10.110697 364A 10.175124 365A 12.570656 366A 12.572226 367A 12.604318 368A 12.609527 369A 12.643093 370A 16.968593 371A 24.413758 372A 24.740636 373A 34.019750 374A 34.082974 375A 34.517497 376A 84.029288 377A 84.034712 378A 84.144059 379A 88.159450 380A 288.945253 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394693991148 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4977921194127930 Two-Electron Energy = 266.3908132951739844 Total Energy = -243.6639469399114546 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Total: 0.5624 Dipole Moment: [D] X: 0.0246 Y: 1.4294 Z: -0.0007 Total: 1.4296 *** tstop() called on g1 at Wed Mar 13 13:19:16 2019 Module time: user time = 94.78 seconds = 1.58 minutes system time = 0.75 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 7011.24 seconds = 116.85 minutes system time = 73.42 seconds = 1.22 minutes total time = 2541 seconds = 42.35 minutes *** tstart() called on g1 *** at Wed Mar 13 13:19:16 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639469399114830 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393154425480463 [Eh] Opposite-Spin Energy = -0.8068443830515254 [Eh] Correlation Energy = -1.0461598255995717 [Eh] Total Energy = -244.7101067655110569 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797718141826821 [Eh] SCS Opposite-Spin Energy = -0.9682132596618305 [Eh] SCS Correlation Energy = -1.0479850738445124 [Eh] SCS Total Energy = -244.7119320137559839 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:19:20 2019 Module time: user time = 10.96 seconds = 0.18 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7022.20 seconds = 117.04 minutes system time = 73.79 seconds = 1.23 minutes total time = 2545 seconds = 42.42 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71010676551106) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:19:20 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10672 B = 0.00669 C = 0.00654 [cm^-1] Rotational constants: A = 3199.51406 B = 200.45032 C = 195.96958 [MHz] Nuclear repulsion = 310.511080347624272 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7605926336E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41659994251603 -2.88417e+02 1.95361e-01 @DF-RHF iter 1: -426.40719687931636 -1.37991e+02 1.92753e-01 @DF-RHF iter 2: -433.68959792515108 -7.28240e+00 1.62230e-01 DIIS @DF-RHF iter 3: -504.73990297244177 -7.10503e+01 9.44322e-02 DIIS @DF-RHF iter 4: -444.56910892951748 6.01708e+01 7.40446e-02 DIIS @DF-RHF iter 5: -480.75198178834762 -3.61829e+01 8.72472e-02 DIIS @DF-RHF iter 6: -518.70494981304887 -3.79530e+01 6.05485e-02 DIIS @DF-RHF iter 7: -522.76095123015432 -4.05600e+00 4.59643e-02 DIIS @DF-RHF iter 8: -540.04985920660636 -1.72889e+01 8.63764e-03 DIIS @DF-RHF iter 9: -540.17819278950401 -1.28334e-01 4.40305e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.22250734136833 -4.43146e-02 9.43966e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.22257896105054 -7.16197e-05 7.16536e-07 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.22257896415317 -3.10263e-09 6.50378e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.676859 2A -15.675828 3A -15.664952 4A -11.481083 5A -11.345496 6A -7.547703 7A -5.396454 8A -5.395891 9A -5.395870 10A -2.089995 11A -2.089810 12A -2.089788 13A -2.089211 14A -2.089211 15A -1.404934 16A -1.272289 17A -1.253497 18A -1.026765 19A -0.921590 20A -0.860992 21A -0.820477 22A -0.748614 23A -0.739798 24A -0.712585 25A -0.694647 26A -0.690165 27A -0.634381 28A -0.625556 29A -0.501918 30A -0.477274 31A -0.217512 32A -0.215046 33A -0.214914 Virtual: 34A 0.099399 35A 0.126724 36A 0.130877 37A 0.139237 38A 0.167448 39A 0.186865 40A 0.212768 41A 0.220401 42A 0.227617 43A 0.288681 44A 0.346963 45A 0.432755 46A 0.441273 47A 0.482797 48A 0.541860 49A 0.583002 50A 0.608652 51A 0.629101 52A 0.642183 53A 0.660285 54A 0.677143 55A 0.683667 56A 0.718228 57A 0.728208 58A 0.761681 59A 0.778201 60A 0.778798 61A 0.780061 62A 0.780223 63A 0.800764 64A 0.802613 65A 0.826568 66A 0.827101 67A 0.834965 68A 0.845996 69A 0.887204 70A 0.907906 71A 0.946875 72A 0.972937 73A 0.990735 74A 1.011952 75A 1.043974 76A 1.052179 77A 1.073403 78A 1.228854 79A 1.241003 80A 1.321152 81A 1.326586 82A 1.406913 83A 1.413011 84A 1.423559 85A 1.499130 86A 1.517196 87A 1.534598 88A 1.560929 89A 1.621943 90A 1.717974 91A 1.777233 92A 1.859341 93A 1.905398 94A 1.960609 95A 1.991170 96A 2.005289 97A 2.040599 98A 2.064664 99A 2.068167 100A 2.090023 101A 2.121265 102A 2.131273 103A 2.175549 104A 2.208989 105A 2.224183 106A 2.278336 107A 2.384019 108A 2.439557 109A 2.528862 110A 2.540685 111A 2.544867 112A 2.612389 113A 2.674925 114A 2.717083 115A 2.745451 116A 2.774260 117A 2.806315 118A 2.891681 119A 2.906294 120A 3.043235 121A 3.093495 122A 3.174975 123A 3.222120 124A 3.247482 125A 3.282933 126A 3.307539 127A 3.374831 128A 3.461511 129A 3.505720 130A 3.534069 131A 3.928673 132A 3.992504 133A 19.321254 134A 19.325096 135A 19.384649 136A 56.544709 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22257896415317 => Energetics <= Nuclear Repulsion Energy = 310.5110803476242722 One-Electron Energy = -1465.3451079195790498 Two-Electron Energy = 614.6114486078015489 Total Energy = -540.2225789641531719 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10672 B = 0.00669 C = 0.00654 [cm^-1] Rotational constants: A = 3199.51406 B = 200.45032 C = 195.96958 [MHz] Nuclear repulsion = 310.511080347624329 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.2908955576E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.36165410562899 -5.40362e+02 1.00490e-02 @DF-RHF iter 1: -540.51441979589401 -1.52766e-01 3.39121e-04 @DF-RHF iter 2: -540.51622252368827 -1.80273e-03 6.85123e-05 DIIS @DF-RHF iter 3: -540.51637786456001 -1.55341e-04 2.80499e-05 DIIS @DF-RHF iter 4: -540.51639867407107 -2.08095e-05 7.82742e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51640182677568 -3.15270e-06 7.28037e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51640182677875 -3.06954e-12 5.86279e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.671873 2A -15.671120 3A -15.659547 4A -11.474457 5A -11.336265 6A -7.574801 7A -5.423108 8A -5.422941 9A -5.422919 10A -2.117042 11A -2.116979 12A -2.116955 13A -2.116754 14A -2.116754 15A -1.413482 16A -1.281662 17A -1.263617 18A -1.032148 19A -0.924229 20A -0.856795 21A -0.816615 22A -0.744094 23A -0.735748 24A -0.719356 25A -0.708771 26A -0.684644 27A -0.631436 28A -0.622804 29A -0.499301 30A -0.474383 31A -0.238977 32A -0.236130 33A -0.236068 Virtual: 34A 0.022475 35A 0.045593 36A 0.050782 37A 0.072505 38A 0.084403 39A 0.088412 40A 0.099637 41A 0.105651 42A 0.107132 43A 0.112383 44A 0.133329 45A 0.137359 46A 0.143287 47A 0.151161 48A 0.156692 49A 0.178276 50A 0.184021 51A 0.194256 52A 0.203165 53A 0.208846 54A 0.219394 55A 0.229243 56A 0.231536 57A 0.248391 58A 0.254764 59A 0.258710 60A 0.259198 61A 0.270397 62A 0.275184 63A 0.282512 64A 0.287222 65A 0.295684 66A 0.298847 67A 0.306453 68A 0.307422 69A 0.318247 70A 0.325284 71A 0.331951 72A 0.334051 73A 0.347413 74A 0.357179 75A 0.357692 76A 0.366311 77A 0.374904 78A 0.385262 79A 0.392672 80A 0.398045 81A 0.401361 82A 0.414267 83A 0.416473 84A 0.422078 85A 0.433896 86A 0.435919 87A 0.448432 88A 0.450864 89A 0.457615 90A 0.465379 91A 0.473228 92A 0.486211 93A 0.491231 94A 0.502889 95A 0.509386 96A 0.518527 97A 0.527667 98A 0.532923 99A 0.542051 100A 0.543255 101A 0.552209 102A 0.565380 103A 0.572785 104A 0.577321 105A 0.582767 106A 0.606401 107A 0.609177 108A 0.612793 109A 0.618535 110A 0.629874 111A 0.633315 112A 0.651651 113A 0.658795 114A 0.669406 115A 0.684350 116A 0.692685 117A 0.702685 118A 0.722888 119A 0.729094 120A 0.746878 121A 0.751401 122A 0.794156 123A 0.818182 124A 0.821070 125A 0.832853 126A 0.845019 127A 0.865793 128A 0.880071 129A 0.881744 130A 0.889709 131A 0.906168 132A 0.915671 133A 0.927629 134A 0.932339 135A 0.949656 136A 0.975002 137A 0.992590 138A 1.008268 139A 1.031818 140A 1.051542 141A 1.060573 142A 1.076393 143A 1.080385 144A 1.104559 145A 1.119789 146A 1.130140 147A 1.138772 148A 1.151302 149A 1.174282 150A 1.179558 151A 1.192436 152A 1.203288 153A 1.233944 154A 1.243394 155A 1.254537 156A 1.272676 157A 1.277312 158A 1.278209 159A 1.279676 160A 1.283001 161A 1.300056 162A 1.307906 163A 1.317474 164A 1.334205 165A 1.348085 166A 1.351380 167A 1.369461 168A 1.389712 169A 1.400828 170A 1.414537 171A 1.422953 172A 1.459539 173A 1.481914 174A 1.488525 175A 1.491523 176A 1.536885 177A 1.546953 178A 1.577778 179A 1.598298 180A 1.604197 181A 1.627213 182A 1.629092 183A 1.634047 184A 1.669760 185A 1.685190 186A 1.714095 187A 1.724732 188A 1.731880 189A 1.749196 190A 1.756663 191A 1.777274 192A 1.824901 193A 1.836135 194A 1.872240 195A 1.925457 196A 1.928431 197A 1.958905 198A 1.962113 199A 1.968695 200A 1.982593 201A 2.019134 202A 2.036805 203A 2.049461 204A 2.070522 205A 2.105011 206A 2.113992 207A 2.114195 208A 2.141598 209A 2.166029 210A 2.225287 211A 2.310917 212A 2.359492 213A 2.415511 214A 2.503735 215A 2.537415 216A 2.561720 217A 2.648008 218A 2.729264 219A 2.743376 220A 2.775327 221A 2.827977 222A 2.862365 223A 2.918674 224A 2.948973 225A 2.993127 226A 3.003999 227A 3.026742 228A 3.041311 229A 3.088085 230A 3.098881 231A 3.129382 232A 3.145485 233A 3.165546 234A 3.179181 235A 3.199744 236A 3.252432 237A 3.269669 238A 3.281628 239A 3.317826 240A 3.329251 241A 3.352556 242A 3.376930 243A 3.399431 244A 3.408691 245A 3.411251 246A 3.421568 247A 3.426571 248A 3.445568 249A 3.453635 250A 3.475742 251A 3.480123 252A 3.527957 253A 3.543987 254A 3.577848 255A 3.590944 256A 3.636684 257A 3.639588 258A 3.639848 259A 3.643223 260A 3.645277 261A 3.660712 262A 3.668203 263A 3.669820 264A 3.681567 265A 3.692412 266A 3.707822 267A 3.722296 268A 3.747441 269A 3.759239 270A 3.766937 271A 3.781079 272A 3.807495 273A 3.855643 274A 3.859005 275A 3.912649 276A 3.947700 277A 3.985821 278A 4.027317 279A 4.043906 280A 4.056403 281A 4.070820 282A 4.134219 283A 4.154621 284A 4.164289 285A 4.192748 286A 4.209304 287A 4.245449 288A 4.254482 289A 4.292718 290A 4.322046 291A 4.329791 292A 4.331784 293A 4.338300 294A 4.349049 295A 4.368433 296A 4.396187 297A 4.403353 298A 4.428662 299A 4.464287 300A 4.470962 301A 4.500671 302A 4.542261 303A 4.545055 304A 4.565116 305A 4.577214 306A 4.621804 307A 4.650232 308A 4.679337 309A 4.692870 310A 4.722388 311A 4.741106 312A 4.779220 313A 4.833279 314A 4.921174 315A 4.934068 316A 4.984255 317A 5.026821 318A 5.059014 319A 5.072315 320A 5.093228 321A 5.103399 322A 5.109724 323A 5.134915 324A 5.144373 325A 5.159943 326A 5.203630 327A 5.230340 328A 5.268211 329A 5.315442 330A 5.356293 331A 5.381459 332A 5.384990 333A 5.452923 334A 5.494132 335A 5.514332 336A 5.523383 337A 5.571082 338A 5.610762 339A 5.633532 340A 5.672055 341A 5.678671 342A 5.689595 343A 5.727757 344A 5.744144 345A 5.794765 346A 5.865939 347A 5.891740 348A 5.925467 349A 5.937678 350A 5.960009 351A 5.989641 352A 5.995590 353A 6.063585 354A 6.105706 355A 6.135984 356A 6.151835 357A 6.204435 358A 6.223609 359A 6.268153 360A 6.293766 361A 6.435751 362A 6.559916 363A 6.719952 364A 6.854274 365A 6.936443 366A 7.093492 367A 7.170481 368A 7.245471 369A 7.281081 370A 7.439654 371A 24.534575 372A 24.845033 373A 34.139170 374A 34.204155 375A 34.638298 376A 35.395257 377A 35.399960 378A 35.495394 379A 43.688309 380A 118.854825 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51640182677875 => Energetics <= Nuclear Repulsion Energy = 310.5110803476243291 One-Electron Energy = -1465.3314127460005238 Two-Electron Energy = 614.3039305715974479 Total Energy = -540.5164018267787469 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 188.9726 Electronic Dipole Moment: [e a0] X: -30.7459 Y: -82.7826 Z: -195.6340 Dipole Moment: [e a0] X: -1.0415 Y: -2.3001 Z: -6.6614 Total: 7.1238 Dipole Moment: [D] X: -2.6473 Y: -5.8464 Z: -16.9315 Total: 18.1070 *** tstop() called on g1 at Wed Mar 13 13:19:56 2019 Module time: user time = 100.25 seconds = 1.67 minutes system time = 1.03 seconds = 0.02 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 7122.46 seconds = 118.71 minutes system time = 74.83 seconds = 1.25 minutes total time = 2581 seconds = 43.02 minutes *** tstart() called on g1 *** at Wed Mar 13 13:19:56 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5164018267787469 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4531863808477026 [Eh] Opposite-Spin Energy = -1.1902963188927604 [Eh] Correlation Energy = -1.6434826997404630 [Eh] Total Energy = -542.1598845265192494 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1510621269492342 [Eh] SCS Opposite-Spin Energy = -1.4283555826713126 [Eh] SCS Correlation Energy = -1.5794177096205468 [Eh] SCS Total Energy = -542.0958195363992900 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:20:02 2019 Module time: user time = 14.18 seconds = 0.24 minutes system time = 0.43 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 7136.64 seconds = 118.94 minutes system time = 75.26 seconds = 1.25 minutes total time = 2587 seconds = 43.12 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.15988452651925) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.046849340784 0.000000000000 0.000000000000 2 -542.159884526519 -70.930652883361 -70.930652883361 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 4.0 -70.930653 Molecule: Setting geometry variable R to 4.100000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:20:03 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10615 B = 0.00643 C = 0.00629 [cm^-1] Rotational constants: A = 3182.35743 B = 192.65427 C = 188.46361 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7637728317E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061455547973 -3.09706e+01 1.89668e-01 @DF-RHF iter 1: -164.80624248769871 -1.33836e+02 2.10330e-01 @DF-RHF iter 2: -290.15112255806559 -1.25345e+02 1.21968e-01 DIIS @DF-RHF iter 3: -295.12886383702624 -4.97774e+00 2.61731e-02 DIIS @DF-RHF iter 4: -296.67051038489438 -1.54165e+00 6.47283e-03 DIIS @DF-RHF iter 5: -296.72263491273497 -5.21245e-02 1.24878e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72619739512430 -3.56248e-03 2.35242e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72620268284993 -5.28773e-06 6.53398e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72620268288881 -3.88809e-11 1.78986e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.436301 2A -5.284814 3A -5.284605 4A -5.284592 5A -1.978332 6A -1.978265 7A -1.978252 8A -1.978032 9A -1.978032 10A -0.583103 11A -0.104593 12A -0.104569 13A -0.104000 Virtual: 14A 0.185594 15A 0.239196 16A 0.259913 17A 0.316654 18A 0.326314 19A 0.336877 20A 0.383491 21A 0.419981 22A 0.436093 23A 0.488375 24A 0.505111 25A 0.572285 26A 0.593803 27A 0.616495 28A 0.635361 29A 0.662754 30A 0.694624 31A 0.726781 32A 0.749090 33A 0.790695 34A 0.795970 35A 0.824071 36A 0.837447 37A 0.854716 38A 0.873279 39A 0.876986 40A 0.888785 41A 0.890535 42A 0.890780 43A 0.894275 44A 0.929462 45A 0.994464 46A 1.005088 47A 1.030704 48A 1.092947 49A 1.189160 50A 1.208462 51A 1.333119 52A 1.377806 53A 1.617502 54A 1.682229 55A 1.757223 56A 1.792323 57A 1.844591 58A 1.850423 59A 1.879427 60A 1.951217 61A 2.035216 62A 2.043107 63A 2.144072 64A 2.157650 65A 2.162000 66A 2.181311 67A 2.243355 68A 2.274764 69A 2.275985 70A 2.311183 71A 2.312024 72A 2.367209 73A 2.386888 74A 2.426968 75A 2.451608 76A 2.459849 77A 2.490108 78A 2.522320 79A 2.556459 80A 2.676426 81A 2.731567 82A 2.754440 83A 2.810312 84A 2.813001 85A 2.939739 86A 2.948898 87A 2.967936 88A 3.035760 89A 3.057312 90A 3.145281 91A 3.215185 92A 3.226260 93A 3.267639 94A 3.314615 95A 3.349680 96A 3.449428 97A 3.526103 98A 3.539878 99A 3.598146 100A 3.675380 101A 3.976681 102A 4.020646 103A 4.042647 104A 4.098198 105A 4.142071 106A 4.180795 107A 4.213767 108A 4.317250 109A 4.349349 110A 4.376457 111A 4.452438 112A 4.461747 113A 4.477176 114A 4.534297 115A 4.700735 116A 4.859649 117A 4.965613 118A 5.084105 119A 5.126719 120A 5.264295 121A 5.292253 122A 5.503758 123A 5.917731 124A 6.280227 125A 6.299911 126A 6.401368 127A 6.429211 128A 19.431268 129A 19.434116 130A 19.486397 131A 19.542441 132A 19.760517 133A 26.768692 134A 26.914715 135A 27.013852 136A 56.652507 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72620268288881 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2974235345267289 Two-Electron Energy = 228.5712208516379746 Total Energy = -296.7262026828887542 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10615 B = 0.00643 C = 0.00629 [cm^-1] Rotational constants: A = 3182.35743 B = 192.65427 C = 188.46361 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3023486677E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73063401106060 -2.96731e+02 9.17737e-04 @DF-RHF iter 1: -296.74246036191016 -1.18264e-02 1.20007e-04 @DF-RHF iter 2: -296.74346143985730 -1.00108e-03 3.60697e-05 DIIS @DF-RHF iter 3: -296.74359097484648 -1.29535e-04 7.44164e-06 DIIS @DF-RHF iter 4: -296.74359409193289 -3.11709e-06 2.52138e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74359449833827 -4.06405e-07 1.49797e-09 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74359449833793 3.41061e-13 1.75313e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464637 2A -5.312823 3A -5.312822 4A -5.312821 5A -2.006723 6A -2.006722 7A -2.006721 8A -2.006717 9A -2.006717 10A -0.607709 11A -0.126100 12A -0.126096 13A -0.126068 Virtual: 14A 0.127681 15A 0.158060 16A 0.172331 17A 0.181779 18A 0.188581 19A 0.193951 20A 0.204958 21A 0.215875 22A 0.223060 23A 0.247920 24A 0.254080 25A 0.272478 26A 0.287097 27A 0.288327 28A 0.293890 29A 0.310189 30A 0.322509 31A 0.326537 32A 0.332551 33A 0.339778 34A 0.348531 35A 0.355720 36A 0.358676 37A 0.371135 38A 0.378257 39A 0.385077 40A 0.396105 41A 0.399869 42A 0.410763 43A 0.417158 44A 0.421391 45A 0.433870 46A 0.436098 47A 0.443873 48A 0.454886 49A 0.459850 50A 0.469634 51A 0.475491 52A 0.479722 53A 0.494546 54A 0.499302 55A 0.510812 56A 0.519668 57A 0.528322 58A 0.533507 59A 0.546352 60A 0.558260 61A 0.560597 62A 0.568862 63A 0.574292 64A 0.577666 65A 0.581616 66A 0.588895 67A 0.601374 68A 0.605764 69A 0.606305 70A 0.619740 71A 0.644858 72A 0.649420 73A 0.672044 74A 0.679177 75A 0.684173 76A 0.691608 77A 0.704382 78A 0.714823 79A 0.718255 80A 0.721106 81A 0.728122 82A 0.733267 83A 0.737730 84A 0.760109 85A 0.762440 86A 0.777824 87A 0.786703 88A 0.800351 89A 0.804247 90A 0.815555 91A 0.823248 92A 0.827159 93A 0.844247 94A 0.847928 95A 0.868411 96A 0.883156 97A 0.889870 98A 0.897813 99A 0.909168 100A 0.917158 101A 0.933830 102A 0.946967 103A 0.950708 104A 0.974961 105A 0.989489 106A 1.013526 107A 1.031643 108A 1.043661 109A 1.051400 110A 1.095571 111A 1.104147 112A 1.113328 113A 1.138802 114A 1.155506 115A 1.201310 116A 1.244834 117A 1.323642 118A 1.349540 119A 1.364550 120A 1.380495 121A 1.386013 122A 1.387487 123A 1.388415 124A 1.389628 125A 1.395776 126A 1.410790 127A 1.417248 128A 1.433988 129A 1.437451 130A 1.457378 131A 1.459939 132A 1.477232 133A 1.483456 134A 1.498590 135A 1.515513 136A 1.517288 137A 1.531503 138A 1.536991 139A 1.555925 140A 1.567117 141A 1.593697 142A 1.597701 143A 1.619099 144A 1.630910 145A 1.633495 146A 1.636698 147A 1.662086 148A 1.668833 149A 1.677518 150A 1.694338 151A 1.711968 152A 1.717540 153A 1.722112 154A 1.722480 155A 1.734608 156A 1.742441 157A 1.751961 158A 1.769803 159A 1.782995 160A 1.792048 161A 1.827055 162A 1.844111 163A 1.862043 164A 1.878120 165A 1.894589 166A 1.908386 167A 1.924019 168A 1.926135 169A 1.948546 170A 1.960710 171A 1.982478 172A 2.034121 173A 2.034811 174A 2.046008 175A 2.052600 176A 2.083429 177A 2.087671 178A 2.094098 179A 2.146638 180A 2.158603 181A 2.175815 182A 2.186027 183A 2.238563 184A 2.256370 185A 2.264644 186A 2.285115 187A 2.394211 188A 2.417576 189A 2.486750 190A 2.497227 191A 2.517785 192A 2.526491 193A 2.577580 194A 2.606466 195A 2.620153 196A 2.703518 197A 2.716325 198A 2.786489 199A 2.831010 200A 2.891333 201A 2.963858 202A 3.009205 203A 3.155164 204A 3.206331 205A 3.216596 206A 3.330210 207A 3.360044 208A 3.567842 209A 3.612561 210A 3.726946 211A 3.748762 212A 3.749513 213A 3.750063 214A 3.752125 215A 3.754392 216A 3.765581 217A 3.768301 218A 3.790484 219A 3.808723 220A 3.857356 221A 3.930925 222A 3.933527 223A 3.955882 224A 3.972848 225A 3.990376 226A 3.996733 227A 4.029119 228A 4.046439 229A 4.120643 230A 4.123290 231A 4.124877 232A 4.149921 233A 4.163857 234A 4.224300 235A 4.259504 236A 4.285955 237A 4.296021 238A 4.321772 239A 4.345385 240A 4.348031 241A 4.421358 242A 4.425943 243A 4.462142 244A 4.477021 245A 4.494360 246A 4.502081 247A 4.548244 248A 4.587353 249A 4.594051 250A 4.650181 251A 4.682818 252A 4.692632 253A 4.702004 254A 4.707972 255A 4.733640 256A 4.739251 257A 4.764844 258A 4.775559 259A 4.796897 260A 4.797464 261A 4.806738 262A 4.832707 263A 4.842004 264A 4.882838 265A 4.890300 266A 4.901655 267A 4.904059 268A 4.930117 269A 4.937871 270A 4.946279 271A 4.948444 272A 4.958058 273A 4.975050 274A 4.977320 275A 4.986238 276A 4.988615 277A 5.012576 278A 5.028705 279A 5.042971 280A 5.064795 281A 5.075418 282A 5.107674 283A 5.127558 284A 5.133733 285A 5.151522 286A 5.180388 287A 5.212499 288A 5.231873 289A 5.279948 290A 5.285499 291A 5.332818 292A 5.336119 293A 5.367727 294A 5.410153 295A 5.478429 296A 5.506268 297A 5.535594 298A 5.539967 299A 5.588575 300A 5.612547 301A 5.660304 302A 5.727226 303A 5.832469 304A 5.886516 305A 5.910128 306A 5.958454 307A 5.986159 308A 6.020679 309A 6.117060 310A 6.137367 311A 6.248472 312A 6.262608 313A 6.287832 314A 6.373664 315A 6.404179 316A 6.431455 317A 6.505424 318A 6.532576 319A 6.535817 320A 6.575933 321A 6.611428 322A 6.659194 323A 6.674877 324A 6.818586 325A 6.820418 326A 6.841568 327A 6.853111 328A 6.985858 329A 7.030104 330A 7.114391 331A 7.164792 332A 7.185468 333A 7.294394 334A 7.361973 335A 7.368194 336A 7.405102 337A 7.439283 338A 7.478353 339A 7.509742 340A 7.533050 341A 7.613678 342A 7.634008 343A 7.651777 344A 7.730611 345A 7.807159 346A 7.905136 347A 7.945576 348A 7.976341 349A 8.007264 350A 8.106445 351A 8.158343 352A 8.227078 353A 8.386809 354A 8.427246 355A 8.740330 356A 8.784417 357A 8.879072 358A 8.911886 359A 8.987610 360A 9.492553 361A 9.516707 362A 9.571100 363A 9.636992 364A 9.863022 365A 9.892805 366A 11.530527 367A 11.730802 368A 15.002590 369A 15.048654 370A 15.401785 371A 35.504322 372A 35.508397 373A 35.592086 374A 43.790738 375A 67.431821 376A 67.612817 377A 94.755591 378A 94.827547 379A 95.281613 380A 118.963024 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74359449833793 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6418340636731727 Two-Electron Energy = 227.8982395653352739 Total Energy = -296.7435944983378704 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 193.6969 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -201.4468 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -7.7499 Total: 8.4760 Dipole Moment: [D] X: -3.0208 Y: -8.1848 Z: -19.6982 Total: 21.5438 *** tstop() called on g1 at Wed Mar 13 13:20:31 2019 Module time: user time = 85.12 seconds = 1.42 minutes system time = 0.52 seconds = 0.01 minutes total time = 28 seconds = 0.47 minutes Total time: user time = 7222.18 seconds = 120.37 minutes system time = 75.78 seconds = 1.26 minutes total time = 2616 seconds = 43.60 minutes *** tstart() called on g1 *** at Wed Mar 13 13:20:31 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435944983379272 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2119326977644477 [Eh] Opposite-Spin Energy = -0.3810046676989848 [Eh] Correlation Energy = -0.5929373654634325 [Eh] Total Energy = -297.3365318638013832 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0706442325881492 [Eh] SCS Opposite-Spin Energy = -0.4572056012387817 [Eh] SCS Correlation Energy = -0.5278498338269310 [Eh] SCS Total Energy = -297.2714443321648332 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:20:35 2019 Module time: user time = 10.00 seconds = 0.17 minutes system time = 0.29 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7232.18 seconds = 120.54 minutes system time = 76.07 seconds = 1.27 minutes total time = 2620 seconds = 43.67 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33653186380138) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:20:35 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10615 B = 0.00643 C = 0.00629 [cm^-1] Rotational constants: A = 3182.35743 B = 192.65427 C = 188.46361 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7637728317E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127193756083 -2.41091e+02 6.44815e-02 @DF-RHF iter 1: -243.22980503563718 -2.13853e+00 8.12812e-03 @DF-RHF iter 2: -243.36126678170675 -1.31462e-01 3.33587e-03 DIIS @DF-RHF iter 3: -243.38518373987074 -2.39170e-02 7.94640e-04 DIIS @DF-RHF iter 4: -243.38745218470308 -2.26844e-03 1.99008e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38762810005989 -1.75915e-04 6.46184e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38762810189721 -1.83732e-09 3.57806e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.794009 2A -15.792490 3A -15.792283 4A -11.601313 5A -11.447593 6A -1.525682 7A -1.390037 8A -1.375962 9A -1.136221 10A -1.038042 11A -0.980157 12A -0.940902 13A -0.865359 14A -0.861815 15A -0.828104 16A -0.801443 17A -0.746905 18A -0.727986 19A -0.624016 20A -0.594560 Virtual: 21A -0.017985 22A 0.006105 23A 0.022276 24A 0.027405 25A 0.048999 26A 0.062611 27A 0.080255 28A 0.111974 29A 0.116258 30A 0.120474 31A 0.145998 32A 0.155786 33A 0.158190 34A 0.184150 35A 0.246481 36A 0.315099 37A 0.324692 38A 0.370452 39A 0.473871 40A 0.496776 41A 0.519106 42A 0.543431 43A 0.545832 44A 0.564664 45A 0.579865 46A 0.696859 47A 0.701333 48A 0.723421 49A 0.724252 50A 0.742540 51A 0.775672 52A 0.787432 53A 0.814021 54A 0.836621 55A 0.859504 56A 0.879681 57A 0.895768 58A 0.922448 59A 0.934144 60A 0.942910 61A 0.970783 62A 0.972888 63A 0.973316 64A 0.973678 65A 0.985451 66A 1.074643 67A 1.079781 68A 1.083280 69A 1.117021 70A 1.138767 71A 1.203844 72A 1.219649 73A 1.288248 74A 1.296402 75A 1.300063 76A 1.378274 77A 1.397650 78A 1.412411 79A 1.438536 80A 1.514890 81A 1.618275 82A 1.666773 83A 1.743773 84A 1.784987 85A 1.850494 86A 1.883454 87A 1.891643 88A 1.927487 89A 1.942142 90A 1.953423 91A 1.976991 92A 2.002894 93A 2.015348 94A 2.066600 95A 2.094506 96A 2.106402 97A 2.165427 98A 2.269263 99A 2.331156 100A 2.415030 101A 2.423565 102A 2.431223 103A 2.501014 104A 2.561289 105A 2.596237 106A 2.629777 107A 2.652557 108A 2.686083 109A 2.778126 110A 2.801389 111A 2.927357 112A 2.972673 113A 3.067531 114A 3.115532 115A 3.139109 116A 3.165035 117A 3.183952 118A 3.257274 119A 3.338080 120A 3.385956 121A 3.419260 122A 3.808574 123A 3.872891 124A 7.725337 125A 7.726591 126A 7.748304 127A 9.150117 128A 10.155253 129A 10.155271 130A 10.155525 131A 10.155574 132A 10.159248 133A 53.945656 134A 53.950603 135A 54.040286 136A 128.345509 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38762810189721 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9315671634902856 Two-Electron Energy = 266.1009071772657535 Total Energy = -243.3876281018971781 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10615 B = 0.00643 C = 0.00629 [cm^-1] Rotational constants: A = 3182.35743 B = 192.65427 C = 188.46361 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3023486677E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52224067714621 -2.43522e+02 1.00097e-02 @DF-RHF iter 1: -243.66294906914663 -1.40708e-01 3.16351e-04 @DF-RHF iter 2: -243.66387233530276 -9.23266e-04 5.59656e-05 DIIS @DF-RHF iter 3: -243.66393485566962 -6.25204e-05 2.06308e-05 DIIS @DF-RHF iter 4: -243.66394420582574 -9.35016e-06 5.21550e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394518464807 -9.78822e-07 1.12234e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394518464779 2.84217e-13 4.29326e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789540 2A -15.789455 3A -15.787267 4A -11.595770 5A -11.440131 6A -1.535241 7A -1.400499 8A -1.387182 9A -1.142997 10A -1.042027 11A -0.976997 12A -0.938383 13A -0.861731 14A -0.859011 15A -0.826264 16A -0.797619 17A -0.745569 18A -0.727203 19A -0.622305 20A -0.592884 Virtual: 21A -0.082813 22A -0.059211 23A -0.056688 24A -0.042601 25A -0.028063 26A -0.027526 27A -0.021404 28A -0.014167 29A -0.007981 30A -0.005678 31A 0.003749 32A 0.034843 33A 0.038277 34A 0.047206 35A 0.049363 36A 0.057671 37A 0.067074 38A 0.070342 39A 0.082878 40A 0.088116 41A 0.092126 42A 0.101082 43A 0.103936 44A 0.115372 45A 0.121494 46A 0.130112 47A 0.132064 48A 0.142332 49A 0.149875 50A 0.160306 51A 0.163814 52A 0.165569 53A 0.170770 54A 0.179052 55A 0.185094 56A 0.191559 57A 0.193253 58A 0.200959 59A 0.202360 60A 0.210406 61A 0.224025 62A 0.230382 63A 0.236571 64A 0.248428 65A 0.258585 66A 0.266200 67A 0.271871 68A 0.279877 69A 0.282928 70A 0.288281 71A 0.294148 72A 0.305417 73A 0.312516 74A 0.316490 75A 0.326394 76A 0.328878 77A 0.334372 78A 0.342013 79A 0.346299 80A 0.365437 81A 0.376740 82A 0.378795 83A 0.391871 84A 0.399577 85A 0.407181 86A 0.415506 87A 0.430072 88A 0.432104 89A 0.434879 90A 0.444883 91A 0.450935 92A 0.469901 93A 0.474212 94A 0.486338 95A 0.512748 96A 0.518850 97A 0.533783 98A 0.540697 99A 0.547008 100A 0.559352 101A 0.573385 102A 0.585951 103A 0.593916 104A 0.607707 105A 0.615408 106A 0.620090 107A 0.620243 108A 0.635250 109A 0.640519 110A 0.653992 111A 0.658570 112A 0.668531 113A 0.685472 114A 0.707308 115A 0.717296 116A 0.730711 117A 0.752140 118A 0.754401 119A 0.770596 120A 0.774289 121A 0.779476 122A 0.796294 123A 0.811644 124A 0.815784 125A 0.830707 126A 0.844102 127A 0.869931 128A 0.884351 129A 0.918177 130A 0.935787 131A 0.942873 132A 0.962221 133A 0.966091 134A 0.987335 135A 1.004428 136A 1.005653 137A 1.022191 138A 1.031277 139A 1.061375 140A 1.071110 141A 1.071199 142A 1.088622 143A 1.124142 144A 1.132241 145A 1.145165 146A 1.161220 147A 1.171065 148A 1.196731 149A 1.199081 150A 1.222524 151A 1.233252 152A 1.263328 153A 1.287516 154A 1.295474 155A 1.308600 156A 1.338709 157A 1.367542 158A 1.375122 159A 1.378110 160A 1.416219 161A 1.436123 162A 1.460259 163A 1.491917 164A 1.510101 165A 1.513773 166A 1.550477 167A 1.569870 168A 1.597033 169A 1.622923 170A 1.632248 171A 1.640772 172A 1.663787 173A 1.686176 174A 1.721011 175A 1.731202 176A 1.835693 177A 1.847193 178A 1.863985 179A 1.865443 180A 1.867270 181A 1.867864 182A 1.870772 183A 1.876051 184A 1.893874 185A 1.904828 186A 1.917825 187A 1.931194 188A 1.937048 189A 1.954182 190A 1.967842 191A 1.986590 192A 1.993254 193A 1.995988 194A 2.031465 195A 2.057403 196A 2.110798 197A 2.195398 198A 2.206308 199A 2.207152 200A 2.233145 201A 2.238949 202A 2.243733 203A 2.283034 204A 2.301032 205A 2.387074 206A 2.419342 207A 2.441490 208A 2.531974 209A 2.609383 210A 2.626223 211A 2.652033 212A 2.711327 213A 2.742484 214A 2.806666 215A 2.829739 216A 2.881238 217A 2.890909 218A 2.915702 219A 2.931397 220A 2.975198 221A 2.994737 222A 3.011969 223A 3.029656 224A 3.048784 225A 3.060197 226A 3.081105 227A 3.142855 228A 3.160120 229A 3.164892 230A 3.200279 231A 3.212730 232A 3.233749 233A 3.261815 234A 3.282534 235A 3.287903 236A 3.293101 237A 3.302544 238A 3.305161 239A 3.329237 240A 3.337086 241A 3.357200 242A 3.366658 243A 3.415121 244A 3.428323 245A 3.463941 246A 3.488489 247A 3.526711 248A 3.548716 249A 3.565857 250A 3.587984 251A 3.596925 252A 3.632091 253A 3.640402 254A 3.658578 255A 3.665325 256A 3.692191 257A 3.739644 258A 3.742512 259A 3.799999 260A 3.828494 261A 3.876827 262A 3.907051 263A 3.930909 264A 3.942293 265A 3.945964 266A 4.022648 267A 4.035149 268A 4.048497 269A 4.058789 270A 4.090574 271A 4.124806 272A 4.134423 273A 4.163218 274A 4.184905 275A 4.204584 276A 4.213655 277A 4.219763 278A 4.223200 279A 4.236935 280A 4.249100 281A 4.274884 282A 4.289368 283A 4.306578 284A 4.349473 285A 4.356082 286A 4.388934 287A 4.428748 288A 4.430927 289A 4.458883 290A 4.465138 291A 4.506796 292A 4.532399 293A 4.563836 294A 4.578019 295A 4.606975 296A 4.627822 297A 4.672166 298A 4.713029 299A 4.822127 300A 4.868293 301A 4.917332 302A 4.944017 303A 4.947127 304A 4.966512 305A 4.983898 306A 4.992638 307A 5.017473 308A 5.027930 309A 5.042148 310A 5.076775 311A 5.111039 312A 5.148050 313A 5.203191 314A 5.241802 315A 5.271143 316A 5.271519 317A 5.333717 318A 5.384283 319A 5.394369 320A 5.404476 321A 5.457825 322A 5.496366 323A 5.516241 324A 5.556760 325A 5.570221 326A 5.574642 327A 5.611796 328A 5.634780 329A 5.678260 330A 5.744614 331A 5.775774 332A 5.804271 333A 5.819696 334A 5.851794 335A 5.870383 336A 5.884595 337A 5.940465 338A 5.986537 339A 6.012983 340A 6.032152 341A 6.085217 342A 6.108277 343A 6.150585 344A 6.172921 345A 6.315629 346A 6.442064 347A 6.600014 348A 6.735542 349A 6.814827 350A 6.970648 351A 7.048536 352A 7.124977 353A 7.160306 354A 7.318760 355A 10.039184 356A 10.044706 357A 10.089498 358A 10.089565 359A 10.090863 360A 10.092023 361A 10.100006 362A 10.100359 363A 10.110241 364A 10.159817 365A 12.571488 366A 12.572906 367A 12.601264 368A 12.606533 369A 12.640706 370A 16.962572 371A 24.413330 372A 24.739916 373A 34.017914 374A 34.079787 375A 34.517274 376A 84.029801 377A 84.034586 378A 84.131901 379A 88.151687 380A 288.940232 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394518464779 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4978043654397197 Two-Electron Energy = 266.3908272964645789 Total Energy = -243.6639451846477868 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Total: 0.5625 Dipole Moment: [D] X: 0.0246 Y: 1.4294 Z: -0.0007 Total: 1.4296 *** tstop() called on g1 at Wed Mar 13 13:21:04 2019 Module time: user time = 89.85 seconds = 1.50 minutes system time = 0.74 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 7322.04 seconds = 122.03 minutes system time = 76.81 seconds = 1.28 minutes total time = 2649 seconds = 44.15 minutes *** tstart() called on g1 *** at Wed Mar 13 13:21:04 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639451846477868 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393112696324733 [Eh] Opposite-Spin Energy = -0.8068296994159843 [Eh] Correlation Energy = -1.0461409690484575 [Eh] Total Energy = -244.7100861536962384 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797704232108244 [Eh] SCS Opposite-Spin Energy = -0.9681956392991811 [Eh] SCS Correlation Energy = -1.0479660625100056 [Eh] SCS Total Energy = -244.7119112471577864 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:21:07 2019 Module time: user time = 10.94 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 7332.98 seconds = 122.22 minutes system time = 77.16 seconds = 1.29 minutes total time = 2652 seconds = 44.20 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71008615369624) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:21:07 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10615 B = 0.00643 C = 0.00629 [cm^-1] Rotational constants: A = 3182.35743 B = 192.65427 C = 188.46361 [MHz] Nuclear repulsion = 308.235197300624804 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7637728317E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41649179163539 -2.88416e+02 1.94738e-01 @DF-RHF iter 1: -425.93916122562831 -1.37523e+02 1.92718e-01 @DF-RHF iter 2: -433.08886323094271 -7.14970e+00 1.62166e-01 DIIS @DF-RHF iter 3: -504.75757335176996 -7.16687e+01 9.34307e-02 DIIS @DF-RHF iter 4: -443.60973454162843 6.11478e+01 7.03790e-02 DIIS @DF-RHF iter 5: -400.72418990289333 4.28855e+01 1.15718e-01 DIIS @DF-RHF iter 6: -401.83055764904839 -1.10637e+00 1.13519e-01 DIIS @DF-RHF iter 7: -514.93542642534226 -1.13105e+02 6.93229e-02 DIIS @DF-RHF iter 8: -519.94645530640310 -5.01103e+00 5.60437e-02 DIIS @DF-RHF iter 9: -522.70693001716245 -2.76047e+00 4.67548e-02 DIIS @DF-RHF iter 10: -531.26645529733025 -8.55953e+00 3.36752e-02 DIIS @DF-RHF iter 11: -538.00534048788381 -6.73889e+00 1.92782e-02 DIIS @DF-RHF iter 12: -540.10641023925780 -2.10107e+00 6.53183e-03 DIIS @DF-RHF iter 13: -540.21175421397186 -1.05344e-01 1.54047e-03 SOSCF, nmicro = 10 @DF-RHF iter 14: -540.22086661001549 -9.11240e-03 4.19294e-05 SOSCF, nmicro = 10 @DF-RHF iter 15: -540.22087401332340 -7.40331e-06 4.62051e-08 SOSCF, nmicro = 10 @DF-RHF iter 16: -540.22087401334818 -2.47837e-11 1.67321e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.679211 2A -15.678154 3A -15.667986 4A -11.483665 5A -11.347096 6A -7.545498 7A -5.394254 8A -5.393682 9A -5.393662 10A -2.087790 11A -2.087601 12A -2.087581 13A -2.086994 14A -2.086994 15A -1.407499 16A -1.274663 17A -1.256201 18A -1.028735 19A -0.923922 20A -0.863473 21A -0.823052 22A -0.750907 23A -0.742504 24A -0.714644 25A -0.692691 26A -0.692067 27A -0.636547 28A -0.627196 29A -0.504468 30A -0.479704 31A -0.215337 32A -0.212834 33A -0.212727 Virtual: 34A 0.097354 35A 0.124452 36A 0.128805 37A 0.137289 38A 0.165293 39A 0.185001 40A 0.211244 41A 0.218958 42A 0.225728 43A 0.286865 44A 0.344076 45A 0.430410 46A 0.439001 47A 0.480825 48A 0.543084 49A 0.581580 50A 0.606609 51A 0.627192 52A 0.640976 53A 0.658491 54A 0.676618 55A 0.682589 56A 0.719223 57A 0.727149 58A 0.764941 59A 0.780525 60A 0.780898 61A 0.782337 62A 0.782441 63A 0.799023 64A 0.799605 65A 0.818596 66A 0.824928 67A 0.832740 68A 0.844079 69A 0.885118 70A 0.905304 71A 0.943644 72A 0.969285 73A 0.985155 74A 1.005722 75A 1.041517 76A 1.049737 77A 1.069657 78A 1.225383 79A 1.237534 80A 1.317984 81A 1.324729 82A 1.404580 83A 1.410644 84A 1.420710 85A 1.496476 86A 1.514692 87A 1.530921 88A 1.557433 89A 1.620049 90A 1.716496 91A 1.775191 92A 1.857066 93A 1.902766 94A 1.958559 95A 1.989117 96A 2.002897 97A 2.038488 98A 2.061822 99A 2.065244 100A 2.087626 101A 2.118596 102A 2.128253 103A 2.173453 104A 2.206414 105A 2.221703 106A 2.275974 107A 2.381751 108A 2.437474 109A 2.527099 110A 2.537638 111A 2.542558 112A 2.610131 113A 2.672722 114A 2.714195 115A 2.743033 116A 2.771656 117A 2.803747 118A 2.889482 119A 2.904543 120A 3.040924 121A 3.090885 122A 3.173087 123A 3.220284 124A 3.245430 125A 3.280255 126A 3.304488 127A 3.372419 128A 3.458751 129A 3.503171 130A 3.531832 131A 3.926045 132A 3.989860 133A 19.322329 134A 19.325190 135A 19.376428 136A 56.543284 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.22087401334818 => Energetics <= Nuclear Repulsion Energy = 308.2351973006248045 One-Electron Energy = -1460.7534624564975729 Two-Electron Energy = 612.2973911425245888 Total Energy = -540.2208740133481797 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10615 B = 0.00643 C = 0.00629 [cm^-1] Rotational constants: A = 3182.35743 B = 192.65427 C = 188.46361 [MHz] Nuclear repulsion = 308.235197300624804 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3023486677E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.35997730100235 -5.40360e+02 1.00480e-02 @DF-RHF iter 1: -540.51295990994993 -1.52983e-01 3.39718e-04 @DF-RHF iter 2: -540.51478714336019 -1.82723e-03 6.88603e-05 DIIS @DF-RHF iter 3: -540.51494480244787 -1.57659e-04 2.81414e-05 DIIS @DF-RHF iter 4: -540.51496572365761 -2.09212e-05 7.79460e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51496881726746 -3.09361e-06 7.32344e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51496881726985 -2.38742e-12 5.22906e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.673996 2A -15.673264 3A -15.662263 4A -11.476807 5A -11.337758 6A -7.573243 7A -5.421572 8A -5.421367 9A -5.421348 10A -2.115505 11A -2.115427 12A -2.115407 13A -2.115165 14A -2.115164 15A -1.415808 16A -1.283823 17A -1.266073 18A -1.033958 19A -0.926367 20A -0.859050 21A -0.818969 22A -0.746185 23A -0.738204 24A -0.717654 25A -0.710674 26A -0.686591 27A -0.633421 28A -0.624340 29A -0.501609 30A -0.476583 31A -0.237160 32A -0.234380 33A -0.234327 Virtual: 34A 0.021214 35A 0.044460 36A 0.049712 37A 0.071338 38A 0.083406 39A 0.087423 40A 0.099073 41A 0.105273 42A 0.105629 43A 0.114064 44A 0.132137 45A 0.136235 46A 0.142159 47A 0.149853 48A 0.155462 49A 0.176777 50A 0.182509 51A 0.192717 52A 0.201912 53A 0.207477 54A 0.217718 55A 0.227105 56A 0.230971 57A 0.247598 58A 0.252997 59A 0.257327 60A 0.257622 61A 0.268725 62A 0.273048 63A 0.280777 64A 0.285449 65A 0.293797 66A 0.296765 67A 0.305112 68A 0.305989 69A 0.316862 70A 0.323448 71A 0.330347 72A 0.332689 73A 0.346125 74A 0.355672 75A 0.356252 76A 0.364816 77A 0.372807 78A 0.383172 79A 0.390819 80A 0.396365 81A 0.399364 82A 0.412397 83A 0.415048 84A 0.419749 85A 0.432132 86A 0.434402 87A 0.446796 88A 0.448519 89A 0.456750 90A 0.465230 91A 0.471577 92A 0.484608 93A 0.489178 94A 0.501621 95A 0.507973 96A 0.517069 97A 0.525986 98A 0.531480 99A 0.539888 100A 0.541512 101A 0.551022 102A 0.562807 103A 0.570076 104A 0.575200 105A 0.579968 106A 0.605019 107A 0.610050 108A 0.613484 109A 0.617854 110A 0.630677 111A 0.631003 112A 0.650508 113A 0.653464 114A 0.666138 115A 0.680862 116A 0.688456 117A 0.700054 118A 0.719287 119A 0.725542 120A 0.744809 121A 0.748162 122A 0.791830 123A 0.816063 124A 0.819439 125A 0.830035 126A 0.841904 127A 0.863076 128A 0.877853 129A 0.879377 130A 0.887468 131A 0.902667 132A 0.910749 133A 0.925158 134A 0.928741 135A 0.945624 136A 0.973717 137A 0.989627 138A 1.005511 139A 1.030037 140A 1.048683 141A 1.057529 142A 1.074377 143A 1.078216 144A 1.100832 145A 1.118019 146A 1.126445 147A 1.136407 148A 1.148777 149A 1.172463 150A 1.177549 151A 1.189817 152A 1.200623 153A 1.231694 154A 1.240828 155A 1.253740 156A 1.274553 157A 1.276311 158A 1.279544 159A 1.280107 160A 1.281348 161A 1.296175 162A 1.304212 163A 1.312636 164A 1.330682 165A 1.341008 166A 1.345766 167A 1.364588 168A 1.385668 169A 1.398957 170A 1.411715 171A 1.419757 172A 1.456304 173A 1.479442 174A 1.486146 175A 1.489367 176A 1.532230 177A 1.545233 178A 1.575202 179A 1.597446 180A 1.602832 181A 1.623896 182A 1.627192 183A 1.630065 184A 1.667146 185A 1.683808 186A 1.708797 187A 1.719210 188A 1.730794 189A 1.746927 190A 1.752465 191A 1.774247 192A 1.822238 193A 1.834378 194A 1.859137 195A 1.926533 196A 1.928691 197A 1.957248 198A 1.959983 199A 1.966840 200A 1.983299 201A 2.014718 202A 2.031578 203A 2.048109 204A 2.064907 205A 2.102171 206A 2.107648 207A 2.110894 208A 2.138692 209A 2.163136 210A 2.223033 211A 2.307722 212A 2.357019 213A 2.413046 214A 2.501536 215A 2.534297 216A 2.559327 217A 2.644972 218A 2.724216 219A 2.740691 220A 2.770733 221A 2.822536 222A 2.859592 223A 2.915770 224A 2.945687 225A 2.991192 226A 3.000967 227A 3.024449 228A 3.036899 229A 3.086148 230A 3.097281 231A 3.126752 232A 3.143034 233A 3.162050 234A 3.176151 235A 3.196142 236A 3.249856 237A 3.267540 238A 3.279084 239A 3.314496 240A 3.326474 241A 3.350230 242A 3.374806 243A 3.397186 244A 3.405796 245A 3.408403 246A 3.419027 247A 3.423289 248A 3.443366 249A 3.449802 250A 3.473160 251A 3.477990 252A 3.525970 253A 3.541860 254A 3.575785 255A 3.589450 256A 3.636423 257A 3.641132 258A 3.641294 259A 3.643761 260A 3.645063 261A 3.658822 262A 3.665079 263A 3.667491 264A 3.679189 265A 3.688326 266A 3.704885 267A 3.718701 268A 3.744505 269A 3.756449 270A 3.765077 271A 3.778598 272A 3.805325 273A 3.852953 274A 3.856343 275A 3.910632 276A 3.944170 277A 3.983963 278A 4.023896 279A 4.041903 280A 4.054409 281A 4.066102 282A 4.132154 283A 4.151778 284A 4.161960 285A 4.188050 286A 4.206640 287A 4.242587 288A 4.251615 289A 4.290575 290A 4.319609 291A 4.326912 292A 4.329529 293A 4.335729 294A 4.346520 295A 4.364778 296A 4.393136 297A 4.401060 298A 4.426108 299A 4.461700 300A 4.468685 301A 4.498561 302A 4.540140 303A 4.542815 304A 4.563289 305A 4.575009 306A 4.619420 307A 4.647919 308A 4.676990 309A 4.690538 310A 4.719674 311A 4.739019 312A 4.777408 313A 4.830976 314A 4.914014 315A 4.931961 316A 4.982084 317A 5.025023 318A 5.057023 319A 5.069512 320A 5.090212 321A 5.100858 322A 5.107497 323A 5.132479 324A 5.142184 325A 5.157609 326A 5.200761 327A 5.227894 328A 5.264441 329A 5.313451 330A 5.354268 331A 5.379577 332A 5.382964 333A 5.450625 334A 5.492253 335A 5.511900 336A 5.520117 337A 5.569064 338A 5.608622 339A 5.631301 340A 5.669763 341A 5.676828 342A 5.687109 343A 5.725445 344A 5.742046 345A 5.792416 346A 5.863561 347A 5.889287 348A 5.922282 349A 5.935435 350A 5.958236 351A 5.986857 352A 5.993571 353A 6.061057 354A 6.103379 355A 6.133547 356A 6.149435 357A 6.202211 358A 6.221392 359A 6.265777 360A 6.291384 361A 6.433401 362A 6.557597 363A 6.717616 364A 6.851981 365A 6.933957 366A 7.090728 367A 7.167903 368A 7.242516 369A 7.278697 370A 7.437332 371A 24.531831 372A 24.842806 373A 34.135329 374A 34.198685 375A 34.635768 376A 35.395794 377A 35.399939 378A 35.484652 379A 43.682241 380A 118.854424 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51496881726985 => Energetics <= Nuclear Repulsion Energy = 308.2351973006248045 One-Electron Energy = -1460.7334018758676848 Two-Electron Energy = 611.9832357579730342 Total Energy = -540.5149688172698461 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 193.6969 Electronic Dipole Moment: [e a0] X: -30.7510 Y: -82.7957 Z: -200.5590 Dipole Moment: [e a0] X: -1.0467 Y: -2.3132 Z: -6.8620 Total: 7.3167 Dipole Moment: [D] X: -2.6605 Y: -5.8796 Z: -17.4415 Total: 18.5972 *** tstop() called on g1 at Wed Mar 13 13:21:40 2019 Module time: user time = 102.28 seconds = 1.70 minutes system time = 1.12 seconds = 0.02 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 7435.27 seconds = 123.92 minutes system time = 78.28 seconds = 1.30 minutes total time = 2685 seconds = 44.75 minutes *** tstart() called on g1 *** at Wed Mar 13 13:21:40 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5149688172698461 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4528950404165152 [Eh] Opposite-Spin Energy = -1.1898710146338325 [Eh] Correlation Energy = -1.6427660550503478 [Eh] Total Energy = -542.1577348723202476 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1509650134721717 [Eh] SCS Opposite-Spin Energy = -1.4278452175605989 [Eh] SCS Correlation Energy = -1.5788102310327705 [Eh] SCS Total Energy = -542.0937790483026220 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:21:45 2019 Module time: user time = 14.15 seconds = 0.24 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 7449.42 seconds = 124.16 minutes system time = 78.71 seconds = 1.31 minutes total time = 2690 seconds = 44.83 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.15773487232025) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.046618017498 0.000000000000 0.000000000000 2 -542.157734872320 -69.726882011319 -69.726882011319 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 4.1 -69.726882 Molecule: Setting geometry variable R to 4.200000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:21:45 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10562 B = 0.00618 C = 0.00605 [cm^-1] Rotational constants: A = 3166.35466 B = 185.26653 C = 181.34567 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7665579122E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061361790884 -3.09706e+01 1.89073e-01 @DF-RHF iter 1: -164.22503227866810 -1.33254e+02 2.10234e-01 @DF-RHF iter 2: -290.15511383794387 -1.25930e+02 1.22007e-01 DIIS @DF-RHF iter 3: -295.12691144086602 -4.97180e+00 2.61977e-02 DIIS @DF-RHF iter 4: -296.67128795486809 -1.54438e+00 6.45990e-03 DIIS @DF-RHF iter 5: -296.72255048971061 -5.12625e-02 1.25386e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72604757456099 -3.49708e-03 2.24685e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72605228270214 -4.70814e-06 5.78944e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72605228273164 -2.95017e-11 1.37580e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.435896 2A -5.284399 3A -5.284206 4A -5.284194 5A -1.977916 6A -1.977854 7A -1.977842 8A -1.977639 9A -1.977639 10A -0.582783 11A -0.104291 12A -0.104270 13A -0.103767 Virtual: 14A 0.183961 15A 0.237053 16A 0.257924 17A 0.314920 18A 0.324615 19A 0.335381 20A 0.381411 21A 0.418352 22A 0.434133 23A 0.486667 24A 0.502999 25A 0.570712 26A 0.591826 27A 0.615151 28A 0.633382 29A 0.661801 30A 0.692580 31A 0.724651 32A 0.746398 33A 0.790407 34A 0.794033 35A 0.823764 36A 0.834883 37A 0.851390 38A 0.874463 39A 0.875877 40A 0.889585 41A 0.890871 42A 0.891024 43A 0.893443 44A 0.921543 45A 0.986951 46A 1.001618 47A 1.027358 48A 1.089460 49A 1.185973 50A 1.205589 51A 1.330895 52A 1.375611 53A 1.616189 54A 1.680401 55A 1.755429 56A 1.788573 57A 1.841494 58A 1.848158 59A 1.876792 60A 1.949297 61A 2.033722 62A 2.040977 63A 2.142163 64A 2.155412 65A 2.158764 66A 2.179488 67A 2.241991 68A 2.273349 69A 2.274466 70A 2.308736 71A 2.309638 72A 2.364755 73A 2.384152 74A 2.425159 75A 2.448958 76A 2.456792 77A 2.487997 78A 2.520539 79A 2.553694 80A 2.674208 81A 2.729318 82A 2.751867 83A 2.805800 84A 2.809096 85A 2.936770 86A 2.946362 87A 2.963968 88A 3.032397 89A 3.054929 90A 3.142745 91A 3.213275 92A 3.223830 93A 3.263784 94A 3.312374 95A 3.346983 96A 3.447380 97A 3.524166 98A 3.538435 99A 3.595815 100A 3.673332 101A 3.974625 102A 4.017935 103A 4.039738 104A 4.095436 105A 4.139609 106A 4.178226 107A 4.209592 108A 4.314757 109A 4.346761 110A 4.372971 111A 4.449486 112A 4.459358 113A 4.474447 114A 4.531477 115A 4.698204 116A 4.856602 117A 4.962657 118A 5.081702 119A 5.124078 120A 5.262952 121A 5.290839 122A 5.501217 123A 5.915322 124A 6.277864 125A 6.296884 126A 6.398463 127A 6.426502 128A 19.430703 129A 19.432759 130A 19.477181 131A 19.539380 132A 19.759004 133A 26.765979 134A 26.912020 135A 27.010755 136A 56.649834 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72605228273164 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.3067143476499723 Two-Electron Energy = 228.5806620649183287 Total Energy = -296.7260522827316436 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10562 B = 0.00618 C = 0.00605 [cm^-1] Rotational constants: A = 3166.35466 B = 185.26653 C = 181.34567 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3159631197E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73048111029505 -2.96730e+02 9.22899e-04 @DF-RHF iter 1: -296.74245862049492 -1.19775e-02 1.20786e-04 @DF-RHF iter 2: -296.74346743196696 -1.00881e-03 3.61829e-05 DIIS @DF-RHF iter 3: -296.74359692345035 -1.29491e-04 7.31872e-06 DIIS @DF-RHF iter 4: -296.74359991229124 -2.98884e-06 2.41061e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74360028091417 -3.68623e-07 1.36314e-09 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74360028091439 -2.27374e-13 1.68602e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464653 2A -5.312838 3A -5.312837 4A -5.312836 5A -2.006738 6A -2.006737 7A -2.006736 8A -2.006733 9A -2.006732 10A -0.607721 11A -0.126110 12A -0.126107 13A -0.126080 Virtual: 14A 0.126741 15A 0.157098 16A 0.171608 17A 0.182091 18A 0.188338 19A 0.193418 20A 0.204609 21A 0.214695 22A 0.221954 23A 0.246650 24A 0.252773 25A 0.271242 26A 0.285857 27A 0.287322 28A 0.292399 29A 0.308876 30A 0.321337 31A 0.325183 32A 0.331487 33A 0.337918 34A 0.346014 35A 0.354732 36A 0.357137 37A 0.369607 38A 0.376159 39A 0.383375 40A 0.394744 41A 0.398315 42A 0.408585 43A 0.415006 44A 0.420633 45A 0.431953 46A 0.434687 47A 0.441861 48A 0.453345 49A 0.458123 50A 0.467682 51A 0.473699 52A 0.478124 53A 0.491677 54A 0.497517 55A 0.508993 56A 0.518489 57A 0.527004 58A 0.531376 59A 0.544925 60A 0.556506 61A 0.558666 62A 0.567351 63A 0.571917 64A 0.577038 65A 0.579828 66A 0.587432 67A 0.598220 68A 0.603737 69A 0.604480 70A 0.618154 71A 0.640173 72A 0.647615 73A 0.670901 74A 0.677815 75A 0.683022 76A 0.689174 77A 0.703377 78A 0.714961 79A 0.718210 80A 0.721273 81A 0.727291 82A 0.731785 83A 0.737486 84A 0.757633 85A 0.760258 86A 0.774519 87A 0.784363 88A 0.796772 89A 0.801256 90A 0.812591 91A 0.819026 92A 0.823050 93A 0.839820 94A 0.844513 95A 0.864643 96A 0.880933 97A 0.887410 98A 0.895282 99A 0.906287 100A 0.913760 101A 0.930812 102A 0.942315 103A 0.947006 104A 0.972820 105A 0.984977 106A 1.010409 107A 1.029133 108A 1.039989 109A 1.048095 110A 1.092008 111A 1.101762 112A 1.107683 113A 1.136807 114A 1.153628 115A 1.199104 116A 1.243043 117A 1.322203 118A 1.348163 119A 1.363086 120A 1.380536 121A 1.385559 122A 1.387397 123A 1.387711 124A 1.388573 125A 1.394331 126A 1.408707 127A 1.413255 128A 1.430852 129A 1.433078 130A 1.453470 131A 1.456888 132A 1.475167 133A 1.480979 134A 1.496410 135A 1.513055 136A 1.515550 137A 1.527584 138A 1.535342 139A 1.549674 140A 1.562304 141A 1.590834 142A 1.595861 143A 1.615496 144A 1.627767 145A 1.631610 146A 1.634738 147A 1.659442 148A 1.666248 149A 1.675357 150A 1.693635 151A 1.709554 152A 1.714551 153A 1.718729 154A 1.720497 155A 1.730347 156A 1.738777 157A 1.749462 158A 1.765868 159A 1.778828 160A 1.785258 161A 1.823317 162A 1.842106 163A 1.858773 164A 1.874576 165A 1.891941 166A 1.905315 167A 1.920664 168A 1.923140 169A 1.939674 170A 1.958312 171A 1.972923 172A 2.033011 173A 2.033506 174A 2.043767 175A 2.050529 176A 2.079709 177A 2.082446 178A 2.087616 179A 2.141197 180A 2.155203 181A 2.173263 182A 2.183410 183A 2.235993 184A 2.253350 185A 2.262634 186A 2.282602 187A 2.391663 188A 2.415276 189A 2.484286 190A 2.494724 191A 2.512662 192A 2.520265 193A 2.575206 194A 2.604196 195A 2.617917 196A 2.701031 197A 2.713788 198A 2.784040 199A 2.826844 200A 2.888274 201A 2.961542 202A 3.006917 203A 3.152861 204A 3.203955 205A 3.214036 206A 3.327615 207A 3.356524 208A 3.564027 209A 3.610303 210A 3.725715 211A 3.747734 212A 3.749421 213A 3.749586 214A 3.751325 215A 3.753087 216A 3.762449 217A 3.766194 218A 3.784700 219A 3.806945 220A 3.855502 221A 3.929470 222A 3.930793 223A 3.953532 224A 3.970717 225A 3.987897 226A 3.994804 227A 4.026622 228A 4.044807 229A 4.118669 230A 4.120978 231A 4.123581 232A 4.148324 233A 4.161840 234A 4.221890 235A 4.256406 236A 4.283627 237A 4.293987 238A 4.320241 239A 4.343753 240A 4.345656 241A 4.418731 242A 4.423481 243A 4.460040 244A 4.474508 245A 4.492247 246A 4.500571 247A 4.546356 248A 4.584917 249A 4.591288 250A 4.647614 251A 4.680221 252A 4.690512 253A 4.699480 254A 4.705132 255A 4.730780 256A 4.736345 257A 4.762077 258A 4.771439 259A 4.793492 260A 4.795114 261A 4.804971 262A 4.830379 263A 4.840024 264A 4.880853 265A 4.887918 266A 4.897413 267A 4.900678 268A 4.927861 269A 4.935770 270A 4.941908 271A 4.946086 272A 4.955702 273A 4.972324 274A 4.974730 275A 4.983870 276A 4.985732 277A 5.008674 278A 5.026571 279A 5.037922 280A 5.062253 281A 5.073148 282A 5.104477 283A 5.125993 284A 5.131219 285A 5.149129 286A 5.178908 287A 5.210259 288A 5.229573 289A 5.278179 290A 5.283141 291A 5.330713 292A 5.333309 293A 5.365731 294A 5.407378 295A 5.476499 296A 5.504088 297A 5.534030 298A 5.537759 299A 5.586177 300A 5.609821 301A 5.657601 302A 5.725011 303A 5.830292 304A 5.884145 305A 5.907928 306A 5.956106 307A 5.983945 308A 6.019265 309A 6.114452 310A 6.135790 311A 6.246816 312A 6.260417 313A 6.285579 314A 6.371325 315A 6.401977 316A 6.428907 317A 6.502826 318A 6.529784 319A 6.533662 320A 6.573347 321A 6.608687 322A 6.656409 323A 6.672823 324A 6.815992 325A 6.817835 326A 6.839936 327A 6.850583 328A 6.984031 329A 7.027850 330A 7.112579 331A 7.163066 332A 7.183365 333A 7.290420 334A 7.359621 335A 7.365119 336A 7.401387 337A 7.436881 338A 7.475341 339A 7.507528 340A 7.527589 341A 7.607291 342A 7.628723 343A 7.649273 344A 7.728126 345A 7.804160 346A 7.902394 347A 7.944286 348A 7.973871 349A 8.005470 350A 8.104065 351A 8.156039 352A 8.224495 353A 8.384490 354A 8.424895 355A 8.737527 356A 8.781865 357A 8.876437 358A 8.909788 359A 8.984499 360A 9.489955 361A 9.514425 362A 9.568581 363A 9.634678 364A 9.860221 365A 9.890488 366A 11.528878 367A 11.728183 368A 14.999962 369A 15.043857 370A 15.399295 371A 35.503508 372A 35.507045 373A 35.580994 374A 43.783267 375A 67.428902 376A 67.610737 377A 94.751471 378A 94.821981 379A 95.279013 380A 118.961094 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74360028091439 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6414847031772979 Two-Electron Energy = 227.8978844222628481 Total Energy = -296.7436002809144497 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 198.4212 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -206.3602 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -7.9390 Total: 8.6493 Dipole Moment: [D] X: -3.0208 Y: -8.1849 Z: -20.1789 Total: 21.9842 *** tstop() called on g1 at Wed Mar 13 13:22:13 2019 Module time: user time = 83.06 seconds = 1.38 minutes system time = 0.53 seconds = 0.01 minutes total time = 28 seconds = 0.47 minutes Total time: user time = 7532.90 seconds = 125.55 minutes system time = 79.25 seconds = 1.32 minutes total time = 2718 seconds = 45.30 minutes *** tstart() called on g1 *** at Wed Mar 13 13:22:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7436002809143929 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2118816259770792 [Eh] Opposite-Spin Energy = -0.3808587320741027 [Eh] Correlation Energy = -0.5927403580511819 [Eh] Total Energy = -297.3363406389655665 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0706272086590264 [Eh] SCS Opposite-Spin Energy = -0.4570304784889232 [Eh] SCS Correlation Energy = -0.5276576871479496 [Eh] SCS Total Energy = -297.2712579680623435 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:22:17 2019 Module time: user time = 9.94 seconds = 0.17 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7542.85 seconds = 125.71 minutes system time = 79.59 seconds = 1.33 minutes total time = 2722 seconds = 45.37 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33634063896557) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:22:17 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10562 B = 0.00618 C = 0.00605 [cm^-1] Rotational constants: A = 3166.35466 B = 185.26653 C = 181.34567 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7665579122E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127185657897 -2.41091e+02 6.44815e-02 @DF-RHF iter 1: -243.22977660409575 -2.13850e+00 8.12823e-03 @DF-RHF iter 2: -243.36123872338658 -1.31462e-01 3.33560e-03 DIIS @DF-RHF iter 3: -243.38515182079058 -2.39131e-02 7.94679e-04 DIIS @DF-RHF iter 4: -243.38742016824062 -2.26835e-03 1.99094e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38759617476407 -1.76007e-04 6.46445e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38759617660276 -1.83869e-09 3.57465e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.793979 2A -15.792416 3A -15.792252 4A -11.601278 5A -11.447576 6A -1.525646 7A -1.390005 8A -1.375924 9A -1.136197 10A -1.038012 11A -0.980122 12A -0.940862 13A -0.865329 14A -0.861779 15A -0.828083 16A -0.801417 17A -0.746887 18A -0.727969 19A -0.623990 20A -0.594536 Virtual: 21A -0.017512 22A 0.006158 23A 0.022399 24A 0.027598 25A 0.049757 26A 0.063327 27A 0.080214 28A 0.112475 29A 0.116289 30A 0.120559 31A 0.147068 32A 0.157085 33A 0.159090 34A 0.184027 35A 0.243970 36A 0.314883 37A 0.324667 38A 0.370129 39A 0.473358 40A 0.496755 41A 0.519113 42A 0.542080 43A 0.545400 44A 0.564674 45A 0.578616 46A 0.696871 47A 0.701328 48A 0.723441 49A 0.724278 50A 0.742561 51A 0.775719 52A 0.787466 53A 0.814760 54A 0.837274 55A 0.859768 56A 0.879553 57A 0.894159 58A 0.924338 59A 0.934500 60A 0.943494 61A 0.972632 62A 0.974122 63A 0.974877 64A 0.974900 65A 0.983461 66A 1.075730 67A 1.080117 68A 1.081574 69A 1.116719 70A 1.134317 71A 1.202844 72A 1.219638 73A 1.288249 74A 1.296419 75A 1.300078 76A 1.378233 77A 1.397677 78A 1.411084 79A 1.437621 80A 1.514890 81A 1.618290 82A 1.666744 83A 1.743744 84A 1.784992 85A 1.850338 86A 1.883280 87A 1.891523 88A 1.927464 89A 1.941670 90A 1.953130 91A 1.976785 92A 2.002624 93A 2.014838 94A 2.066482 95A 2.094292 96A 2.106349 97A 2.165245 98A 2.269278 99A 2.331013 100A 2.414898 101A 2.423578 102A 2.431116 103A 2.500852 104A 2.561313 105A 2.596011 106A 2.629726 107A 2.652595 108A 2.686115 109A 2.778152 110A 2.801402 111A 2.927389 112A 2.972704 113A 3.067533 114A 3.115551 115A 3.138956 116A 3.164927 117A 3.183676 118A 3.257293 119A 3.338075 120A 3.385982 121A 3.419276 122A 3.808542 123A 3.872821 124A 7.726574 125A 7.727489 126A 7.745979 127A 9.149413 128A 10.156899 129A 10.156912 130A 10.156968 131A 10.157002 132A 10.159513 133A 53.945647 134A 53.949250 135A 54.025191 136A 128.342314 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38759617660276 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9327373452339316 Two-Electron Energy = 266.1021092843038218 Total Energy = -243.3875961766027558 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10562 B = 0.00618 C = 0.00605 [cm^-1] Rotational constants: A = 3166.35466 B = 185.26653 C = 181.34567 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3159631197E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52224574223746 -2.43522e+02 1.00082e-02 @DF-RHF iter 1: -243.66294511781416 -1.40699e-01 3.16346e-04 @DF-RHF iter 2: -243.66387044853849 -9.25331e-04 5.59798e-05 DIIS @DF-RHF iter 3: -243.66393318038067 -6.27318e-05 2.06361e-05 DIIS @DF-RHF iter 4: -243.66394255384498 -9.37346e-06 5.23519e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394354156083 -9.87716e-07 1.13154e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394354156103 -1.98952e-13 4.48022e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789539 2A -15.789455 3A -15.787268 4A -11.595769 5A -11.440130 6A -1.535240 7A -1.400498 8A -1.387182 9A -1.142997 10A -1.042027 11A -0.976997 12A -0.938383 13A -0.861731 14A -0.859011 15A -0.826263 16A -0.797618 17A -0.745568 18A -0.727202 19A -0.622304 20A -0.592883 Virtual: 21A -0.082856 22A -0.058824 23A -0.056386 24A -0.042229 25A -0.027943 26A -0.027388 27A -0.021508 28A -0.014243 29A -0.008045 30A -0.005599 31A 0.003013 32A 0.034763 33A 0.038166 34A 0.047278 35A 0.049011 36A 0.057580 37A 0.066486 38A 0.070334 39A 0.082294 40A 0.088292 41A 0.091749 42A 0.101348 43A 0.103757 44A 0.115366 45A 0.121786 46A 0.130561 47A 0.132317 48A 0.141973 49A 0.149488 50A 0.159963 51A 0.163333 52A 0.164511 53A 0.170192 54A 0.178276 55A 0.184280 56A 0.190689 57A 0.192182 58A 0.199808 59A 0.201655 60A 0.209463 61A 0.223679 62A 0.229357 63A 0.236167 64A 0.246548 65A 0.258359 66A 0.265021 67A 0.270799 68A 0.279280 69A 0.281578 70A 0.287626 71A 0.292934 72A 0.304182 73A 0.312035 74A 0.315412 75A 0.325287 76A 0.328155 77A 0.333255 78A 0.341414 79A 0.345883 80A 0.365218 81A 0.376662 82A 0.378611 83A 0.391407 84A 0.399753 85A 0.407025 86A 0.415588 87A 0.429240 88A 0.431598 89A 0.434540 90A 0.444385 91A 0.449715 92A 0.469750 93A 0.473788 94A 0.485543 95A 0.512637 96A 0.519248 97A 0.533984 98A 0.540063 99A 0.546257 100A 0.560137 101A 0.573800 102A 0.586546 103A 0.593585 104A 0.608553 105A 0.615946 106A 0.618937 107A 0.619868 108A 0.634027 109A 0.639068 110A 0.650931 111A 0.655402 112A 0.666352 113A 0.684572 114A 0.706843 115A 0.717194 116A 0.729656 117A 0.748152 118A 0.753742 119A 0.770273 120A 0.772014 121A 0.778139 122A 0.795606 123A 0.810907 124A 0.814812 125A 0.827661 126A 0.842212 127A 0.867988 128A 0.882671 129A 0.917760 130A 0.935528 131A 0.942371 132A 0.961848 133A 0.965270 134A 0.983915 135A 1.002732 136A 1.004731 137A 1.021269 138A 1.032003 139A 1.059676 140A 1.069663 141A 1.070707 142A 1.087873 143A 1.121115 144A 1.131264 145A 1.142495 146A 1.158372 147A 1.170693 148A 1.193784 149A 1.198605 150A 1.222408 151A 1.231416 152A 1.262267 153A 1.286925 154A 1.294960 155A 1.306447 156A 1.337865 157A 1.367009 158A 1.374247 159A 1.377972 160A 1.414742 161A 1.435636 162A 1.459892 163A 1.491571 164A 1.509501 165A 1.513683 166A 1.550253 167A 1.569989 168A 1.596905 169A 1.622665 170A 1.632128 171A 1.640673 172A 1.663710 173A 1.684884 174A 1.720223 175A 1.731229 176A 1.835202 177A 1.848325 178A 1.864072 179A 1.865488 180A 1.868582 181A 1.869088 182A 1.870518 183A 1.874829 184A 1.890573 185A 1.901067 186A 1.913714 187A 1.926554 188A 1.933799 189A 1.953678 190A 1.962863 191A 1.983191 192A 1.992061 193A 1.994220 194A 2.029946 195A 2.057816 196A 2.108424 197A 2.195351 198A 2.206836 199A 2.207804 200A 2.231048 201A 2.236871 202A 2.243149 203A 2.277530 204A 2.299551 205A 2.386987 206A 2.417548 207A 2.441350 208A 2.530836 209A 2.606217 210A 2.625196 211A 2.650344 212A 2.707909 213A 2.741712 214A 2.805263 215A 2.828765 216A 2.880736 217A 2.890190 218A 2.913429 219A 2.929777 220A 2.975170 221A 2.994610 222A 3.011324 223A 3.029348 224A 3.047387 225A 3.059022 226A 3.079574 227A 3.142174 228A 3.159719 229A 3.164216 230A 3.198591 231A 3.212233 232A 3.233656 233A 3.261656 234A 3.282383 235A 3.286837 236A 3.292390 237A 3.302200 238A 3.304238 239A 3.328578 240A 3.335572 241A 3.356775 242A 3.366420 243A 3.414983 244A 3.428259 245A 3.463643 246A 3.488364 247A 3.526042 248A 3.548385 249A 3.565652 250A 3.587887 251A 3.596336 252A 3.631620 253A 3.639976 254A 3.658396 255A 3.665242 256A 3.692109 257A 3.739259 258A 3.742032 259A 3.799888 260A 3.827476 261A 3.876722 262A 3.906156 263A 3.930829 264A 3.942059 265A 3.944822 266A 4.022248 267A 4.034647 268A 4.048145 269A 4.054935 270A 4.090691 271A 4.124314 272A 4.132397 273A 4.160729 274A 4.185040 275A 4.203896 276A 4.212528 277A 4.219412 278A 4.222489 279A 4.236708 280A 4.248089 281A 4.274022 282A 4.289185 283A 4.306438 284A 4.348948 285A 4.355731 286A 4.388703 287A 4.428510 288A 4.430765 289A 4.458618 290A 4.464841 291A 4.506504 292A 4.531986 293A 4.563475 294A 4.577670 295A 4.606371 296A 4.627670 297A 4.672015 298A 4.712999 299A 4.821983 300A 4.868198 301A 4.917288 302A 4.943769 303A 4.946672 304A 4.966115 305A 4.983496 306A 4.992472 307A 5.017161 308A 5.027788 309A 5.041937 310A 5.076523 311A 5.110864 312A 5.146821 313A 5.203017 314A 5.241760 315A 5.271079 316A 5.271457 317A 5.333665 318A 5.384225 319A 5.394223 320A 5.403632 321A 5.457711 322A 5.496230 323A 5.516163 324A 5.556578 325A 5.569937 326A 5.574147 327A 5.611599 328A 5.634544 329A 5.677865 330A 5.744560 331A 5.775369 332A 5.803459 333A 5.819629 334A 5.851715 335A 5.869936 336A 5.884448 337A 5.940352 338A 5.986443 339A 6.012964 340A 6.032017 341A 6.085205 342A 6.108039 343A 6.150375 344A 6.172805 345A 6.315544 346A 6.441895 347A 6.599926 348A 6.735427 349A 6.814645 350A 6.970298 351A 7.048333 352A 7.124374 353A 7.160242 354A 7.318738 355A 10.039685 356A 10.044547 357A 10.091128 358A 10.091178 359A 10.092074 360A 10.092985 361A 10.099785 362A 10.099987 363A 10.109818 364A 10.145762 365A 12.572436 366A 12.573740 367A 12.598584 368A 12.604023 369A 12.638360 370A 16.956698 371A 24.413002 372A 24.739228 373A 34.016082 374A 34.077054 375A 34.517037 376A 84.030541 377A 84.034688 378A 84.120708 379A 88.144106 380A 288.935300 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394354156103 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4978233639036489 Two-Electron Energy = 266.3908479380152698 Total Energy = -243.6639435415610251 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Total: 0.5625 Dipole Moment: [D] X: 0.0247 Y: 1.4294 Z: -0.0007 Total: 1.4297 *** tstop() called on g1 at Wed Mar 13 13:22:50 2019 Module time: user time = 90.22 seconds = 1.50 minutes system time = 0.77 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 7633.07 seconds = 127.22 minutes system time = 80.36 seconds = 1.34 minutes total time = 2755 seconds = 45.92 minutes *** tstart() called on g1 *** at Wed Mar 13 13:22:50 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639435415610251 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393074244483678 [Eh] Opposite-Spin Energy = -0.8068161847656182 [Eh] Correlation Energy = -1.0461236092139861 [Eh] Total Energy = -244.7100671507750178 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797691414827893 [Eh] SCS Opposite-Spin Energy = -0.9681794217187418 [Eh] SCS Correlation Energy = -1.0479485632015311 [Eh] SCS Total Energy = -244.7118921047625690 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:22:54 2019 Module time: user time = 10.99 seconds = 0.18 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7644.06 seconds = 127.40 minutes system time = 80.73 seconds = 1.35 minutes total time = 2759 seconds = 45.98 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71006715077502) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:22:54 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10562 B = 0.00618 C = 0.00605 [cm^-1] Rotational constants: A = 3166.35466 B = 185.26653 C = 181.34567 [MHz] Nuclear repulsion = 306.039432409668734 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7665579122E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41634166301537 -2.88416e+02 1.94219e-01 @DF-RHF iter 1: -425.45660940170688 -1.37040e+02 1.92525e-01 @DF-RHF iter 2: -432.57062687994778 -7.11402e+00 1.62063e-01 DIIS @DF-RHF iter 3: -504.65943430043154 -7.20888e+01 9.29740e-02 DIIS @DF-RHF iter 4: -442.58910314919899 6.20703e+01 6.81347e-02 DIIS @DF-RHF iter 5: -397.66319529281890 4.49259e+01 1.18951e-01 DIIS @DF-RHF iter 6: -398.53131494948173 -8.68120e-01 1.17116e-01 DIIS @DF-RHF iter 7: -513.72599696912300 -1.15195e+02 7.26928e-02 DIIS @DF-RHF iter 8: -518.62906176847173 -4.90306e+00 6.00449e-02 DIIS @DF-RHF iter 9: -520.89286312445870 -2.26380e+00 5.31839e-02 DIIS @DF-RHF iter 10: -522.53603038589461 -1.64317e+00 4.72810e-02 DIIS @DF-RHF iter 11: -531.62836838256862 -9.09234e+00 3.15223e-02 DIIS @DF-RHF iter 12: -540.02123973170069 -8.39287e+00 8.21009e-03 DIIS @DF-RHF iter 13: -540.14354094305509 -1.22301e-01 4.54284e-03 SOSCF, nmicro = 10 @DF-RHF iter 14: -540.21747505854489 -7.39341e-02 4.57576e-04 SOSCF, nmicro = 10 @DF-RHF iter 15: -540.21910346519871 -1.62841e-03 2.39975e-05 SOSCF, nmicro = 10 @DF-RHF iter 16: -540.21910787441664 -4.40922e-06 7.56864e-08 SOSCF, nmicro = 10 @DF-RHF iter 17: -540.21910787445711 -4.04725e-11 3.00981e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.681510 2A -15.680427 3A -15.670917 4A -11.486173 5A -11.348676 6A -7.543286 7A -5.392039 8A -5.391469 9A -5.391450 10A -2.085571 11A -2.085382 12A -2.085364 13A -2.084778 14A -2.084777 15A -1.409999 16A -1.276985 17A -1.258829 18A -1.030669 19A -0.926200 20A -0.865892 21A -0.825559 22A -0.753152 23A -0.745133 24A -0.716738 25A -0.694376 26A -0.690253 27A -0.638667 28A -0.628811 29A -0.506971 30A -0.482075 31A -0.213165 32A -0.210651 33A -0.210564 Virtual: 34A 0.095340 35A 0.122167 36A 0.126824 37A 0.135372 38A 0.163184 39A 0.183168 40A 0.209743 41A 0.217520 42A 0.223874 43A 0.285079 44A 0.341371 45A 0.428095 46A 0.436764 47A 0.478887 48A 0.544710 49A 0.580177 50A 0.604591 51A 0.625301 52A 0.639999 53A 0.656617 54A 0.675552 55A 0.681731 56A 0.720395 57A 0.726450 58A 0.767229 59A 0.782787 60A 0.783052 61A 0.784573 62A 0.784633 63A 0.796038 64A 0.797402 65A 0.811658 66A 0.823251 67A 0.830628 68A 0.842302 69A 0.883089 70A 0.902772 71A 0.940430 72A 0.965299 73A 0.980091 74A 1.001126 75A 1.039174 76A 1.047479 77A 1.066097 78A 1.221938 79A 1.234415 80A 1.314929 81A 1.322909 82A 1.402294 83A 1.408333 84A 1.417956 85A 1.493896 86A 1.512251 87A 1.527413 88A 1.554145 89A 1.618196 90A 1.715034 91A 1.773194 92A 1.854845 93A 1.900210 94A 1.956554 95A 1.987109 96A 2.000598 97A 2.036415 98A 2.058965 99A 2.062560 100A 2.085308 101A 2.115989 102A 2.125394 103A 2.171418 104A 2.203942 105A 2.219294 106A 2.273680 107A 2.379536 108A 2.435449 109A 2.525364 110A 2.534707 111A 2.540320 112A 2.607941 113A 2.670569 114A 2.711430 115A 2.740687 116A 2.769117 117A 2.801247 118A 2.887332 119A 2.902822 120A 3.038666 121A 3.088348 122A 3.171236 123A 3.218481 124A 3.243426 125A 3.277680 126A 3.301544 127A 3.370068 128A 3.456062 129A 3.500687 130A 3.529645 131A 3.923498 132A 3.987304 133A 19.323569 134A 19.325653 135A 19.369084 136A 56.542421 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.21910787445711 => Energetics <= Nuclear Repulsion Energy = 306.0394324096687342 One-Electron Energy = -1456.3240669644858372 Two-Electron Energy = 610.0655266803599943 Total Energy = -540.2191078744571087 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10562 B = 0.00618 C = 0.00605 [cm^-1] Rotational constants: A = 3166.35466 B = 185.26653 C = 181.34567 [MHz] Nuclear repulsion = 306.039432409668734 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3159631197E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.35823822637758 -5.40358e+02 1.00471e-02 @DF-RHF iter 1: -540.51143277478229 -1.53195e-01 3.40302e-04 @DF-RHF iter 2: -540.51328522165636 -1.85245e-03 6.91920e-05 DIIS @DF-RHF iter 3: -540.51344538767864 -1.60166e-04 2.82139e-05 DIIS @DF-RHF iter 4: -540.51346643780732 -2.10501e-05 7.77196e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51346948044340 -3.04264e-06 7.37907e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51346948044682 -3.41061e-12 6.08435e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.676082 2A -15.675370 3A -15.664901 4A -11.479104 5A -11.339240 6A -7.571676 7A -5.420024 8A -5.419785 9A -5.419770 10A -2.113956 11A -2.113866 12A -2.113849 13A -2.113571 14A -2.113571 15A -1.418089 16A -1.285947 17A -1.268475 18A -1.035744 19A -0.928466 20A -0.861262 21A -0.821274 22A -0.748242 23A -0.740604 24A -0.716306 25A -0.712238 26A -0.688505 27A -0.635375 28A -0.625861 29A -0.503887 30A -0.478745 31A -0.235342 32A -0.232658 33A -0.232610 Virtual: 34A 0.019959 35A 0.043331 36A 0.048627 37A 0.070190 38A 0.082375 39A 0.086393 40A 0.098304 41A 0.103922 42A 0.105352 43A 0.115721 44A 0.130952 45A 0.135127 46A 0.141044 47A 0.148543 48A 0.154244 49A 0.175268 50A 0.181027 51A 0.191120 52A 0.200661 53A 0.206180 54A 0.216052 55A 0.224900 56A 0.230364 57A 0.246742 58A 0.251377 59A 0.255920 60A 0.256269 61A 0.267112 62A 0.270941 63A 0.279110 64A 0.283710 65A 0.291953 66A 0.294655 67A 0.303626 68A 0.304570 69A 0.315358 70A 0.321531 71A 0.328748 72A 0.331272 73A 0.344802 74A 0.354093 75A 0.354820 76A 0.363282 77A 0.370954 78A 0.381105 79A 0.388953 80A 0.394704 81A 0.397361 82A 0.410596 83A 0.413625 84A 0.417498 85A 0.430373 86A 0.432885 87A 0.445176 88A 0.446337 89A 0.455966 90A 0.464985 91A 0.469949 92A 0.482910 93A 0.487213 94A 0.500279 95A 0.506473 96A 0.515516 97A 0.524227 98A 0.530054 99A 0.537700 100A 0.539769 101A 0.549667 102A 0.560232 103A 0.566102 104A 0.573456 105A 0.577984 106A 0.603161 107A 0.610887 108A 0.614221 109A 0.618314 110A 0.628611 111A 0.631527 112A 0.647835 113A 0.650676 114A 0.663002 115A 0.676946 116A 0.684757 117A 0.697424 118A 0.714866 119A 0.722771 120A 0.742588 121A 0.745389 122A 0.789549 123A 0.813998 124A 0.817872 125A 0.827389 126A 0.839077 127A 0.860404 128A 0.875060 129A 0.877119 130A 0.885300 131A 0.898525 132A 0.907016 133A 0.922751 134A 0.925341 135A 0.941766 136A 0.972252 137A 0.986492 138A 1.001945 139A 1.028177 140A 1.045906 141A 1.054784 142A 1.072371 143A 1.076039 144A 1.097241 145A 1.116173 146A 1.122616 147A 1.134191 148A 1.146402 149A 1.170961 150A 1.175473 151A 1.187054 152A 1.198394 153A 1.229382 154A 1.238406 155A 1.252594 156A 1.273640 157A 1.277077 158A 1.280381 159A 1.281096 160A 1.281433 161A 1.293166 162A 1.300387 163A 1.309036 164A 1.324589 165A 1.335515 166A 1.341453 167A 1.360099 168A 1.381797 169A 1.397020 170A 1.408600 171A 1.416645 172A 1.453022 173A 1.477076 174A 1.483646 175A 1.487521 176A 1.527647 177A 1.543603 178A 1.572686 179A 1.596802 180A 1.602150 181A 1.620815 182A 1.625345 183A 1.626419 184A 1.664619 185A 1.681358 186A 1.702467 187A 1.714977 188A 1.730137 189A 1.744446 190A 1.749386 191A 1.771636 192A 1.819104 193A 1.832655 194A 1.847069 195A 1.927556 196A 1.929192 197A 1.953994 198A 1.958670 199A 1.964720 200A 1.984017 201A 2.010081 202A 2.025848 203A 2.046640 204A 2.060180 205A 2.098985 206A 2.103112 207A 2.107940 208A 2.136449 209A 2.160530 210A 2.220651 211A 2.304603 212A 2.354728 213A 2.410681 214A 2.499343 215A 2.531318 216A 2.556979 217A 2.642074 218A 2.719487 219A 2.738069 220A 2.765994 221A 2.817473 222A 2.856966 223A 2.912927 224A 2.942429 225A 2.989289 226A 2.998102 227A 3.021938 228A 3.032891 229A 3.084245 230A 3.095697 231A 3.124072 232A 3.140684 233A 3.158794 234A 3.173310 235A 3.192640 236A 3.247427 237A 3.265480 238A 3.276630 239A 3.311423 240A 3.323709 241A 3.347940 242A 3.372714 243A 3.395001 244A 3.402851 245A 3.405544 246A 3.416463 247A 3.420246 248A 3.441218 249A 3.446303 250A 3.470635 251A 3.475827 252A 3.524013 253A 3.539678 254A 3.573783 255A 3.587970 256A 3.635748 257A 3.642696 258A 3.642807 259A 3.644460 260A 3.645288 261A 3.657114 262A 3.662205 263A 3.665219 264A 3.676949 265A 3.683944 266A 3.702400 267A 3.715634 268A 3.741740 269A 3.753764 270A 3.763215 271A 3.776392 272A 3.803224 273A 3.850346 274A 3.853862 275A 3.908659 276A 3.940909 277A 3.982150 278A 4.020730 279A 4.039971 280A 4.052479 281A 4.062103 282A 4.130135 283A 4.149091 284A 4.159744 285A 4.183077 286A 4.204259 287A 4.239983 288A 4.248707 289A 4.288443 290A 4.317243 291A 4.324170 292A 4.327404 293A 4.333245 294A 4.344124 295A 4.361311 296A 4.390211 297A 4.398900 298A 4.423633 299A 4.459164 300A 4.466540 301A 4.496495 302A 4.538054 303A 4.540638 304A 4.561463 305A 4.572882 306A 4.617104 307A 4.645728 308A 4.674610 309A 4.688342 310A 4.717081 311A 4.736971 312A 4.775636 313A 4.828716 314A 4.907011 315A 4.929927 316A 4.979962 317A 5.023249 318A 5.055081 319A 5.066568 320A 5.087269 321A 5.098335 322A 5.105313 323A 5.130080 324A 5.140040 325A 5.155303 326A 5.197967 327A 5.225550 328A 5.260902 329A 5.311493 330A 5.352275 331A 5.377735 332A 5.380997 333A 5.448383 334A 5.490415 335A 5.509548 336A 5.517057 337A 5.567082 338A 5.606521 339A 5.629136 340A 5.667538 341A 5.675050 342A 5.684591 343A 5.723194 344A 5.740065 345A 5.790019 346A 5.861237 347A 5.886890 348A 5.919246 349A 5.933252 350A 5.956485 351A 5.984233 352A 5.991611 353A 6.058585 354A 6.101109 355A 6.131167 356A 6.147086 357A 6.200031 358A 6.219178 359A 6.263486 360A 6.289044 361A 6.431104 362A 6.555321 363A 6.715330 364A 6.849734 365A 6.931502 366A 7.088050 367A 7.165387 368A 7.239704 369A 7.276375 370A 7.435054 371A 24.529239 372A 24.840624 373A 34.131560 374A 34.193751 375A 34.633274 376A 35.396572 377A 35.400157 378A 35.474767 379A 43.676340 380A 118.854072 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51346948044682 => Energetics <= Nuclear Repulsion Energy = 306.0394324096687342 One-Electron Energy = -1456.2970158342750437 Two-Electron Energy = 609.7441139441594942 Total Energy = -540.5134694804468154 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 198.4212 Electronic Dipole Moment: [e a0] X: -30.7561 Y: -82.8085 Z: -205.4853 Dipole Moment: [e a0] X: -1.0518 Y: -2.3260 Z: -7.0641 Total: 7.5112 Dipole Moment: [D] X: -2.6734 Y: -5.9121 Z: -17.9551 Total: 19.0915 *** tstop() called on g1 at Wed Mar 13 13:23:27 2019 Module time: user time = 106.47 seconds = 1.77 minutes system time = 1.11 seconds = 0.02 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 7750.54 seconds = 129.18 minutes system time = 81.85 seconds = 1.36 minutes total time = 2792 seconds = 46.53 minutes *** tstart() called on g1 *** at Wed Mar 13 13:23:27 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5134694804468154 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4526369144984960 [Eh] Opposite-Spin Energy = -1.1894899904804821 [Eh] Correlation Energy = -1.6421269049789782 [Eh] Total Energy = -542.1555963854258380 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1508789714994987 [Eh] SCS Opposite-Spin Energy = -1.4273879885765786 [Eh] SCS Correlation Energy = -1.5782669600760773 [Eh] SCS Total Energy = -542.0917364405229364 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:23:32 2019 Module time: user time = 14.06 seconds = 0.23 minutes system time = 0.47 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 7764.60 seconds = 129.41 minutes system time = 82.32 seconds = 1.37 minutes total time = 2797 seconds = 46.62 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.15559638542584) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.046407789741 0.000000000000 0.000000000000 2 -542.155596385426 -68.516881084174 -68.516881084174 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 4.2 -68.516881 Molecule: Setting geometry variable R to 4.300000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:23:33 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10512 B = 0.00595 C = 0.00582 [cm^-1] Rotational constants: A = 3151.40687 B = 178.26224 C = 174.59224 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7689810213E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061337400292 -3.09706e+01 1.88543e-01 @DF-RHF iter 1: -163.70236911161732 -1.32732e+02 2.10146e-01 @DF-RHF iter 2: -290.15854560196829 -1.26456e+02 1.22039e-01 DIIS @DF-RHF iter 3: -295.12525154576167 -4.96671e+00 2.62190e-02 DIIS @DF-RHF iter 4: -296.67202199827733 -1.54677e+00 6.44634e-03 DIIS @DF-RHF iter 5: -296.72247463783071 -5.04526e-02 1.25774e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72590204818420 -3.42741e-03 2.13920e-05 SOSCF, nmicro = 7 @DF-RHF iter 7: -296.72590619379235 -4.14561e-06 5.06296e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72590619381435 -2.19984e-11 1.03295e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.435503 2A -5.283994 3A -5.283818 4A -5.283808 5A -1.977510 6A -1.977453 7A -1.977443 8A -1.977258 9A -1.977258 10A -0.582474 11A -0.103999 12A -0.103982 13A -0.103543 Virtual: 14A 0.182359 15A 0.234985 16A 0.256006 17A 0.313217 18A 0.322959 19A 0.333927 20A 0.379382 21A 0.416751 22A 0.432234 23A 0.485002 24A 0.500988 25A 0.569158 26A 0.589915 27A 0.613848 28A 0.631466 29A 0.661256 30A 0.690598 31A 0.722488 32A 0.743958 33A 0.789744 34A 0.792451 35A 0.823646 36A 0.832570 37A 0.848040 38A 0.872127 39A 0.877713 40A 0.890279 41A 0.891194 42A 0.891288 43A 0.892930 44A 0.914384 45A 0.979944 46A 0.998534 47A 1.024328 48A 1.086275 49A 1.183003 50A 1.202885 51A 1.328737 52A 1.373511 53A 1.614900 54A 1.678631 55A 1.753688 56A 1.785065 57A 1.838568 58A 1.845979 59A 1.874305 60A 1.947471 61A 2.032245 62A 2.038933 63A 2.140305 64A 2.153249 65A 2.155684 66A 2.177722 67A 2.240652 68A 2.271850 69A 2.273088 70A 2.306360 71A 2.307379 72A 2.362397 73A 2.381539 74A 2.423400 75A 2.446415 76A 2.453884 77A 2.485970 78A 2.518822 79A 2.551077 80A 2.672088 81A 2.727136 82A 2.749410 83A 2.800491 84A 2.806725 85A 2.933970 86A 2.943925 87A 2.960339 88A 3.029270 89A 3.052655 90A 3.140322 91A 3.211427 92A 3.221493 93A 3.260178 94A 3.310200 95A 3.344421 96A 3.445402 97A 3.522292 98A 3.537022 99A 3.593585 100A 3.671364 101A 3.972649 102A 4.015323 103A 4.036964 104A 4.092797 105A 4.137239 106A 4.175753 107A 4.205837 108A 4.312381 109A 4.344272 110A 4.369680 111A 4.446673 112A 4.457061 113A 4.471831 114A 4.528793 115A 4.695776 116A 4.853702 117A 4.959864 118A 5.079400 119A 5.121549 120A 5.261632 121A 5.289456 122A 5.498775 123A 5.913001 124A 6.275578 125A 6.293998 126A 6.395686 127A 6.423910 128A 19.430280 129A 19.431735 130A 19.468702 131A 19.536662 132A 19.757524 133A 26.763371 134A 26.909435 135A 27.007820 136A 56.647653 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72590619381435 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.3157249240339297 Two-Electron Energy = 228.5898187302196050 Total Energy = -296.7259061938143532 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10512 B = 0.00595 C = 0.00582 [cm^-1] Rotational constants: A = 3151.40687 B = 178.26224 C = 174.59224 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3313169360E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73033341565497 -2.96730e+02 9.27666e-04 @DF-RHF iter 1: -296.74245705135701 -1.21236e-02 1.21561e-04 @DF-RHF iter 2: -296.74347420053925 -1.01715e-03 3.63180e-05 DIIS @DF-RHF iter 3: -296.74360380732691 -1.29607e-04 7.23180e-06 DIIS @DF-RHF iter 4: -296.74360668118754 -2.87386e-06 2.31596e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74360701637437 -3.35187e-07 1.24377e-09 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74360701637443 -5.68434e-14 1.48779e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464671 2A -5.312856 3A -5.312855 4A -5.312855 5A -2.006756 6A -2.006754 7A -2.006754 8A -2.006751 9A -2.006751 10A -0.607735 11A -0.126123 12A -0.126120 13A -0.126093 Virtual: 14A 0.125810 15A 0.156159 16A 0.170864 17A 0.182247 18A 0.188085 19A 0.192906 20A 0.204437 21A 0.213528 22A 0.220867 23A 0.245379 24A 0.251496 25A 0.269956 26A 0.284612 27A 0.286342 28A 0.290936 29A 0.307618 30A 0.320152 31A 0.323870 32A 0.330481 33A 0.336109 34A 0.343592 35A 0.353787 36A 0.355654 37A 0.368068 38A 0.374115 39A 0.381687 40A 0.393401 41A 0.396732 42A 0.406263 43A 0.412826 44A 0.419781 45A 0.429939 46A 0.433311 47A 0.439863 48A 0.451765 49A 0.456446 50A 0.465756 51A 0.471832 52A 0.476636 53A 0.488895 54A 0.495808 55A 0.507283 56A 0.517187 57A 0.525717 58A 0.529394 59A 0.543487 60A 0.554742 61A 0.556769 62A 0.565913 63A 0.569504 64A 0.576417 65A 0.578252 66A 0.586011 67A 0.595125 68A 0.601811 69A 0.602582 70A 0.616642 71A 0.635323 72A 0.645992 73A 0.669669 74A 0.676331 75A 0.681950 76A 0.686625 77A 0.701992 78A 0.714780 79A 0.718688 80A 0.721322 81A 0.726894 82A 0.730479 83A 0.737498 84A 0.755377 85A 0.758205 86A 0.771205 87A 0.782061 88A 0.793282 89A 0.798505 90A 0.809690 91A 0.814900 92A 0.818919 93A 0.835966 94A 0.840953 95A 0.860953 96A 0.878821 97A 0.885044 98A 0.892789 99A 0.903065 100A 0.910860 101A 0.927931 102A 0.937665 103A 0.943582 104A 0.970554 105A 0.980501 106A 1.007626 107A 1.026511 108A 1.036500 109A 1.045174 110A 1.087717 111A 1.099437 112A 1.102635 113A 1.134950 114A 1.151868 115A 1.196903 116A 1.241327 117A 1.320930 118A 1.346852 119A 1.361725 120A 1.380737 121A 1.385214 122A 1.387229 123A 1.387334 124A 1.387895 125A 1.393077 126A 1.406582 127A 1.409566 128A 1.427052 129A 1.428717 130A 1.450084 131A 1.454088 132A 1.473268 133A 1.478313 134A 1.494151 135A 1.510566 136A 1.513821 137A 1.523611 138A 1.533742 139A 1.544164 140A 1.558272 141A 1.588306 142A 1.594182 143A 1.612207 144A 1.624564 145A 1.629873 146A 1.632755 147A 1.656870 148A 1.663809 149A 1.673297 150A 1.693011 151A 1.707324 152A 1.711867 153A 1.715626 154A 1.718687 155A 1.726180 156A 1.735022 157A 1.746809 158A 1.762028 159A 1.773781 160A 1.779734 161A 1.819785 162A 1.840207 163A 1.855830 164A 1.871351 165A 1.888755 166A 1.902592 167A 1.917768 168A 1.920087 169A 1.928696 170A 1.955876 171A 1.965920 172A 2.032014 173A 2.032523 174A 2.041748 175A 2.048710 176A 2.073511 177A 2.080446 178A 2.081526 179A 2.134980 180A 2.152660 181A 2.171071 182A 2.180880 183A 2.233601 184A 2.250439 185A 2.260717 186A 2.280200 187A 2.389314 188A 2.413025 189A 2.481901 190A 2.492276 191A 2.506065 192A 2.516475 193A 2.572920 194A 2.601983 195A 2.615996 196A 2.698663 197A 2.711330 198A 2.781681 199A 2.822339 200A 2.885270 201A 2.959284 202A 3.004683 203A 3.150635 204A 3.201613 205A 3.211592 206A 3.325161 207A 3.353182 208A 3.560517 209A 3.608155 210A 3.724504 211A 3.746560 212A 3.749350 213A 3.749428 214A 3.750733 215A 3.752072 216A 3.759774 217A 3.764089 218A 3.779258 219A 3.805240 220A 3.853696 221A 3.927537 222A 3.928683 223A 3.951292 224A 3.968654 225A 3.985424 226A 3.993011 227A 4.024183 228A 4.043181 229A 4.116656 230A 4.118840 231A 4.122374 232A 4.146709 233A 4.159928 234A 4.219614 235A 4.253619 236A 4.281417 237A 4.292075 238A 4.318764 239A 4.342114 240A 4.343419 241A 4.416221 242A 4.421116 243A 4.458095 244A 4.472105 245A 4.490208 246A 4.499118 247A 4.544514 248A 4.582601 249A 4.588650 250A 4.645066 251A 4.677624 252A 4.688529 253A 4.697056 254A 4.702281 255A 4.727921 256A 4.733719 257A 4.759392 258A 4.767848 259A 4.790316 260A 4.793147 261A 4.803234 262A 4.827996 263A 4.838124 264A 4.878972 265A 4.885649 266A 4.892258 267A 4.898281 268A 4.925629 269A 4.933681 270A 4.937654 271A 4.943922 272A 4.953477 273A 4.969550 274A 4.972519 275A 4.981410 276A 4.983124 277A 5.005320 278A 5.024529 279A 5.033012 280A 5.059941 281A 5.070958 282A 5.101540 283A 5.124191 284A 5.128666 285A 5.146832 286A 5.177431 287A 5.208071 288A 5.227411 289A 5.276465 290A 5.280917 291A 5.328628 292A 5.330700 293A 5.363767 294A 5.404781 295A 5.474635 296A 5.502011 297A 5.532503 298A 5.535640 299A 5.583926 300A 5.607276 301A 5.654946 302A 5.722906 303A 5.828204 304A 5.881921 305A 5.905795 306A 5.953793 307A 5.981729 308A 6.017879 309A 6.111950 310A 6.134255 311A 6.245221 312A 6.258300 313A 6.283431 314A 6.369043 315A 6.399829 316A 6.426467 317A 6.500320 318A 6.527118 319A 6.531570 320A 6.570853 321A 6.605998 322A 6.653716 323A 6.670809 324A 6.813469 325A 6.815321 326A 6.838332 327A 6.848146 328A 6.982241 329A 7.025654 330A 7.110810 331A 7.161326 332A 7.181340 333A 7.286608 334A 7.357360 335A 7.362170 336A 7.397986 337A 7.434532 338A 7.472522 339A 7.505415 340A 7.522017 341A 7.600863 342A 7.624507 343A 7.646927 344A 7.725748 345A 7.801436 346A 7.899558 347A 7.943017 348A 7.971435 349A 8.003757 350A 8.101762 351A 8.153806 352A 8.222025 353A 8.382252 354A 8.422635 355A 8.734840 356A 8.779409 357A 8.873915 358A 8.907759 359A 8.981525 360A 9.487459 361A 9.512223 362A 9.566142 363A 9.632465 364A 9.857629 365A 9.888224 366A 11.527266 367A 11.725683 368A 14.997407 369A 15.039544 370A 15.396891 371A 35.502863 372A 35.505875 373A 35.570851 374A 43.775935 375A 67.426196 376A 67.608730 377A 94.747521 378A 94.817151 379A 95.276489 380A 118.959193 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74360701637443 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6410681932807165 Two-Electron Energy = 227.8974611769063472 Total Energy = -296.7436070163743693 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 203.1456 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -211.2737 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -8.1281 Total: 8.8232 Dipole Moment: [D] X: -3.0208 Y: -8.1849 Z: -20.6597 Total: 22.4263 *** tstop() called on g1 at Wed Mar 13 13:23:59 2019 Module time: user time = 83.89 seconds = 1.40 minutes system time = 0.54 seconds = 0.01 minutes total time = 26 seconds = 0.43 minutes Total time: user time = 7848.92 seconds = 130.82 minutes system time = 82.86 seconds = 1.38 minutes total time = 2824 seconds = 47.07 minutes *** tstart() called on g1 *** at Wed Mar 13 13:23:59 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7436070163744262 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2118348588872882 [Eh] Opposite-Spin Energy = -0.3807261280659133 [Eh] Correlation Energy = -0.5925609869532016 [Eh] Total Energy = -297.3361680033276002 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0706116196290961 [Eh] SCS Opposite-Spin Energy = -0.4568713536790960 [Eh] SCS Correlation Energy = -0.5274829733081920 [Eh] SCS Total Energy = -297.2710899896825936 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:24:03 2019 Module time: user time = 10.00 seconds = 0.17 minutes system time = 0.28 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7858.92 seconds = 130.98 minutes system time = 83.14 seconds = 1.39 minutes total time = 2828 seconds = 47.13 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33616800332760) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:24:03 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10512 B = 0.00595 C = 0.00582 [cm^-1] Rotational constants: A = 3151.40687 B = 178.26224 C = 174.59224 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7689810213E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127176294103 -2.41091e+02 6.44814e-02 @DF-RHF iter 1: -243.22974961839085 -2.13848e+00 8.12834e-03 @DF-RHF iter 2: -243.36121237039001 -1.31463e-01 3.33538e-03 DIIS @DF-RHF iter 3: -243.38512223047420 -2.39099e-02 7.94714e-04 DIIS @DF-RHF iter 4: -243.38739050196233 -2.26827e-03 1.99172e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38756659177994 -1.76090e-04 6.46667e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38756659362014 -1.84019e-09 3.57177e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.793954 2A -15.792346 3A -15.792224 4A -11.601245 5A -11.447561 6A -1.525614 7A -1.389975 8A -1.375890 9A -1.136175 10A -1.037985 11A -0.980091 12A -0.940826 13A -0.865301 14A -0.861746 15A -0.828064 16A -0.801393 17A -0.746872 18A -0.727954 19A -0.623967 20A -0.594515 Virtual: 21A -0.017037 22A 0.006208 23A 0.022511 24A 0.027777 25A 0.050500 26A 0.064158 27A 0.080172 28A 0.112936 29A 0.116320 30A 0.120639 31A 0.148387 32A 0.158424 33A 0.160075 34A 0.183906 35A 0.241510 36A 0.314696 37A 0.324645 38A 0.369850 39A 0.472884 40A 0.496738 41A 0.519119 42A 0.540661 43A 0.545232 44A 0.564682 45A 0.577642 46A 0.696881 47A 0.701325 48A 0.723457 49A 0.724301 50A 0.742580 51A 0.775754 52A 0.787496 53A 0.815401 54A 0.837818 55A 0.859993 56A 0.879510 57A 0.892792 58A 0.925674 59A 0.934873 60A 0.944085 61A 0.974404 62A 0.975362 63A 0.976413 64A 0.976429 65A 0.982115 66A 1.076666 67A 1.080085 68A 1.081155 69A 1.116349 70A 1.130591 71A 1.201935 72A 1.219633 73A 1.288259 74A 1.296436 75A 1.300094 76A 1.378199 77A 1.397700 78A 1.409944 79A 1.436866 80A 1.514893 81A 1.618302 82A 1.666723 83A 1.743725 84A 1.785000 85A 1.850213 86A 1.883123 87A 1.891438 88A 1.927443 89A 1.941275 90A 1.952875 91A 1.976609 92A 2.002374 93A 2.014417 94A 2.066385 95A 2.094108 96A 2.106311 97A 2.165086 98A 2.269293 99A 2.330893 100A 2.414795 101A 2.423589 102A 2.431033 103A 2.500714 104A 2.561335 105A 2.595831 106A 2.629684 107A 2.652630 108A 2.686145 109A 2.778175 110A 2.801415 111A 2.927419 112A 2.972733 113A 3.067537 114A 3.115569 115A 3.138823 116A 3.164839 117A 3.183437 118A 3.257312 119A 3.338064 120A 3.386003 121A 3.419291 122A 3.808519 123A 3.872766 124A 7.727839 125A 7.728492 126A 7.743984 127A 9.149056 128A 10.158447 129A 10.158470 130A 10.158516 131A 10.158522 132A 10.160147 133A 53.945873 134A 53.948451 135A 54.011790 136A 128.339877 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38756659362014 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9338016050642182 Two-Electron Energy = 266.1032031271167284 Total Energy = -243.3875665936201358 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10512 B = 0.00595 C = 0.00582 [cm^-1] Rotational constants: A = 3151.40687 B = 178.26224 C = 174.59224 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3313169360E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52224982369617 -2.43522e+02 1.00069e-02 @DF-RHF iter 1: -243.66294134495371 -1.40692e-01 3.16344e-04 @DF-RHF iter 2: -243.66386864003789 -9.27295e-04 5.59937e-05 DIIS @DF-RHF iter 3: -243.66393157220125 -6.29322e-05 2.06416e-05 DIIS @DF-RHF iter 4: -243.66394096766288 -9.39546e-06 5.25325e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394196357331 -9.95910e-07 1.14022e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394196357305 2.55795e-13 4.48026e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789539 2A -15.789454 3A -15.787268 4A -11.595767 5A -11.440130 6A -1.535239 7A -1.400497 8A -1.387181 9A -1.142996 10A -1.042026 11A -0.976996 12A -0.938382 13A -0.861730 14A -0.859010 15A -0.826262 16A -0.797618 17A -0.745568 18A -0.727202 19A -0.622303 20A -0.592882 Virtual: 21A -0.082888 22A -0.058444 23A -0.056079 24A -0.041883 25A -0.027852 26A -0.027167 27A -0.021599 28A -0.014302 29A -0.008101 30A -0.005511 31A 0.002318 32A 0.034655 33A 0.038060 34A 0.047359 35A 0.048698 36A 0.057490 37A 0.065867 38A 0.070354 39A 0.081730 40A 0.088523 41A 0.091448 42A 0.101613 43A 0.103643 44A 0.115364 45A 0.122069 46A 0.130764 47A 0.132765 48A 0.141780 49A 0.149160 50A 0.159595 51A 0.162744 52A 0.163599 53A 0.169615 54A 0.177499 55A 0.183498 56A 0.189389 57A 0.191478 58A 0.198630 59A 0.201050 60A 0.208637 61A 0.223217 62A 0.228303 63A 0.235762 64A 0.244752 65A 0.258107 66A 0.263939 67A 0.269611 68A 0.278675 69A 0.280259 70A 0.286840 71A 0.291765 72A 0.303135 73A 0.311528 74A 0.314304 75A 0.323997 76A 0.327619 77A 0.332547 78A 0.341013 79A 0.345527 80A 0.365005 81A 0.376570 82A 0.378452 83A 0.390959 84A 0.399912 85A 0.406878 86A 0.415649 87A 0.428177 88A 0.431268 89A 0.434203 90A 0.443939 91A 0.448536 92A 0.469335 93A 0.473505 94A 0.484744 95A 0.512593 96A 0.519606 97A 0.534096 98A 0.539428 99A 0.545760 100A 0.561084 101A 0.574104 102A 0.587315 103A 0.593404 104A 0.609361 105A 0.616557 106A 0.618038 107A 0.619683 108A 0.633311 109A 0.637481 110A 0.648329 111A 0.652442 112A 0.664442 113A 0.683815 114A 0.706555 115A 0.717083 116A 0.728330 117A 0.744665 118A 0.753175 119A 0.769049 120A 0.770202 121A 0.777447 122A 0.794941 123A 0.810200 124A 0.813651 125A 0.824794 126A 0.839530 127A 0.866405 128A 0.881270 129A 0.917328 130A 0.935124 131A 0.941944 132A 0.961428 133A 0.964575 134A 0.981133 135A 1.000741 136A 1.004080 137A 1.020515 138A 1.032713 139A 1.058664 140A 1.068320 141A 1.070214 142A 1.087082 143A 1.117786 144A 1.130346 145A 1.139020 146A 1.156814 147A 1.170416 148A 1.190947 149A 1.198394 150A 1.222277 151A 1.229561 152A 1.260959 153A 1.286305 154A 1.294177 155A 1.304657 156A 1.337146 157A 1.366567 158A 1.373410 159A 1.377835 160A 1.413345 161A 1.435332 162A 1.459499 163A 1.491272 164A 1.508945 165A 1.513605 166A 1.550057 167A 1.570011 168A 1.596812 169A 1.622260 170A 1.632124 171A 1.640575 172A 1.663678 173A 1.683831 174A 1.719617 175A 1.731307 176A 1.834884 177A 1.848648 178A 1.864146 179A 1.865374 180A 1.870010 181A 1.870406 182A 1.870821 183A 1.874317 184A 1.887746 185A 1.898634 186A 1.909839 187A 1.920849 188A 1.930637 189A 1.952232 190A 1.958390 191A 1.981503 192A 1.991112 193A 1.993467 194A 2.028596 195A 2.056651 196A 2.105292 197A 2.195179 198A 2.207552 199A 2.208617 200A 2.229047 201A 2.234950 202A 2.243626 203A 2.273312 204A 2.298432 205A 2.386756 206A 2.415931 207A 2.441214 208A 2.529839 209A 2.603358 210A 2.624250 211A 2.648257 212A 2.704814 213A 2.741141 214A 2.803905 215A 2.827799 216A 2.880276 217A 2.889588 218A 2.911049 219A 2.928598 220A 2.975145 221A 2.994483 222A 3.010591 223A 3.029080 224A 3.046192 225A 3.058110 226A 3.078128 227A 3.141592 228A 3.159375 229A 3.163666 230A 3.197225 231A 3.211670 232A 3.233547 233A 3.261468 234A 3.282263 235A 3.285704 236A 3.291531 237A 3.301800 238A 3.303472 239A 3.328013 240A 3.334362 241A 3.356334 242A 3.366116 243A 3.414879 244A 3.428113 245A 3.463376 246A 3.488244 247A 3.525476 248A 3.548041 249A 3.565499 250A 3.587786 251A 3.595732 252A 3.631213 253A 3.639611 254A 3.658225 255A 3.665162 256A 3.692029 257A 3.738897 258A 3.741652 259A 3.799781 260A 3.826658 261A 3.876634 262A 3.905406 263A 3.930786 264A 3.941676 265A 3.944043 266A 4.021856 267A 4.034235 268A 4.047675 269A 4.051797 270A 4.090761 271A 4.123918 272A 4.130473 273A 4.158170 274A 4.184892 275A 4.203409 276A 4.211554 277A 4.219102 278A 4.221869 279A 4.236496 280A 4.246969 281A 4.273335 282A 4.289031 283A 4.306320 284A 4.348444 285A 4.355483 286A 4.388471 287A 4.428289 288A 4.430621 289A 4.458347 290A 4.464598 291A 4.506220 292A 4.531706 293A 4.563089 294A 4.577411 295A 4.605858 296A 4.627531 297A 4.671876 298A 4.712972 299A 4.821854 300A 4.868112 301A 4.917243 302A 4.943390 303A 4.946189 304A 4.965747 305A 4.983128 306A 4.992301 307A 5.016866 308A 5.027642 309A 5.041734 310A 5.076280 311A 5.110679 312A 5.145807 313A 5.202868 314A 5.241697 315A 5.271028 316A 5.271408 317A 5.333618 318A 5.384182 319A 5.394105 320A 5.402932 321A 5.457608 322A 5.496102 323A 5.516104 324A 5.556418 325A 5.569588 326A 5.573726 327A 5.611428 328A 5.634371 329A 5.677370 330A 5.744511 331A 5.774997 332A 5.802743 333A 5.819538 334A 5.851637 335A 5.869563 336A 5.884325 337A 5.940244 338A 5.986362 339A 6.012949 340A 6.031895 341A 6.085195 342A 6.107787 343A 6.150202 344A 6.172659 345A 6.315476 346A 6.441739 347A 6.599838 348A 6.735313 349A 6.814455 350A 6.969993 351A 7.048148 352A 7.123869 353A 7.160181 354A 7.318712 355A 10.040418 356A 10.044605 357A 10.092726 358A 10.092764 359A 10.093359 360A 10.094055 361A 10.099701 362A 10.099902 363A 10.109429 364A 10.133009 365A 12.573478 366A 12.574687 367A 12.596315 368A 12.601948 369A 12.635933 370A 16.950932 371A 24.412770 372A 24.738586 373A 34.014367 374A 34.074859 375A 34.516791 376A 84.031436 377A 84.034961 378A 84.110580 379A 88.136684 380A 288.930442 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394196357305 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4978479853380122 Two-Electron Energy = 266.3908741374376064 Total Energy = -243.6639419635730519 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Total: 0.5625 Dipole Moment: [D] X: 0.0247 Y: 1.4295 Z: -0.0007 Total: 1.4297 *** tstop() called on g1 at Wed Mar 13 13:24:32 2019 Module time: user time = 89.81 seconds = 1.50 minutes system time = 0.76 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 7948.73 seconds = 132.48 minutes system time = 83.90 seconds = 1.40 minutes total time = 2857 seconds = 47.62 minutes *** tstart() called on g1 *** at Wed Mar 13 13:24:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639419635730519 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393038927082079 [Eh] Opposite-Spin Energy = -0.8068037879225464 [Eh] Correlation Energy = -1.0461076806307543 [Eh] Total Energy = -244.7100496442037922 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797679642360693 [Eh] SCS Opposite-Spin Energy = -0.9681645455070556 [Eh] SCS Correlation Energy = -1.0479325097431249 [Eh] SCS Total Energy = -244.7118744733161861 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:24:36 2019 Module time: user time = 10.62 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7959.35 seconds = 132.66 minutes system time = 84.24 seconds = 1.40 minutes total time = 2861 seconds = 47.68 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71004964420379) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:24:36 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10512 B = 0.00595 C = 0.00582 [cm^-1] Rotational constants: A = 3151.40687 B = 178.26224 C = 174.59224 [MHz] Nuclear repulsion = 303.919801232745272 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7689810213E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41619114304416 -2.88416e+02 1.93756e-01 @DF-RHF iter 1: -425.00540498285568 -1.36589e+02 1.92337e-01 @DF-RHF iter 2: -432.06039158359897 -7.05499e+00 1.62013e-01 DIIS @DF-RHF iter 3: -504.53409963098954 -7.24737e+01 9.27734e-02 DIIS @DF-RHF iter 4: -441.68425140570082 6.28498e+01 6.66944e-02 DIIS @DF-RHF iter 5: -395.41109698230639 4.62732e+01 1.21227e-01 DIIS @DF-RHF iter 6: -396.17594513132190 -7.64848e-01 1.19556e-01 DIIS @DF-RHF iter 7: -511.96281288056042 -1.15787e+02 7.68796e-02 DIIS @DF-RHF iter 8: -514.58358470442215 -2.62077e+00 7.05037e-02 DIIS @DF-RHF iter 9: -515.57853368747590 -9.94949e-01 6.82923e-02 DIIS @DF-RHF iter 10: -516.70844130138858 -1.12991e+00 6.57892e-02 DIIS @DF-RHF iter 11: -517.75969809134017 -1.05126e+00 6.31647e-02 DIIS @DF-RHF iter 12: -517.74934235089745 1.03557e-02 6.37655e-02 DIIS @DF-RHF iter 13: -519.76499132307003 -2.01565e+00 5.65637e-02 DIIS @DF-RHF iter 14: -523.95142331245506 -4.18643e+00 4.09260e-02 DIIS @DF-RHF iter 15: -539.93184227432721 -1.59804e+01 1.01933e-02 DIIS @DF-RHF iter 16: -540.19806720636427 -2.66225e-01 2.98373e-03 DIIS @DF-RHF iter 17: -540.21528858580928 -1.72214e-02 8.36634e-04 SOSCF, nmicro = 10 @DF-RHF iter 18: -540.21730900054388 -2.02041e-03 4.49132e-06 SOSCF, nmicro = 10 @DF-RHF iter 19: -540.21730911865575 -1.18112e-07 7.87498e-10 SOSCF, nmicro = 9 @DF-RHF iter 20: -540.21730911865518 5.68434e-13 1.85303e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.683748 2A -15.682641 3A -15.673741 4A -11.488602 5A -11.350229 6A -7.541080 7A -5.389826 8A -5.389265 9A -5.389249 10A -2.083355 11A -2.083168 12A -2.083152 13A -2.082575 14A -2.082575 15A -1.412429 16A -1.279246 17A -1.261376 18A -1.032560 19A -0.928418 20A -0.868244 21A -0.827993 22A -0.755341 23A -0.747678 24A -0.718824 25A -0.696372 26A -0.688085 27A -0.640734 28A -0.630396 29A -0.509418 30A -0.484380 31A -0.211012 32A -0.208507 33A -0.208434 Virtual: 34A 0.093365 35A 0.119891 36A 0.124927 37A 0.133492 38A 0.161126 39A 0.181372 40A 0.208267 41A 0.216091 42A 0.222063 43A 0.283327 44A 0.338829 45A 0.425821 46A 0.434572 47A 0.476977 48A 0.546657 49A 0.578820 50A 0.602607 51A 0.623437 52A 0.639187 53A 0.654697 54A 0.674071 55A 0.680955 56A 0.721724 57A 0.726194 58A 0.767916 59A 0.784989 60A 0.785215 61A 0.786758 62A 0.786781 63A 0.792574 64A 0.795761 65A 0.806589 66A 0.821611 67A 0.828595 68A 0.840607 69A 0.881118 70A 0.900317 71A 0.937246 72A 0.961162 73A 0.975889 74A 0.997475 75A 1.036925 76A 1.045327 77A 1.062709 78A 1.218570 79A 1.231569 80A 1.311984 81A 1.321130 82A 1.400059 83A 1.406085 84A 1.415300 85A 1.491396 86A 1.509879 87A 1.524075 88A 1.551049 89A 1.616387 90A 1.713592 91A 1.771244 92A 1.852682 93A 1.897737 94A 1.954596 95A 1.985153 96A 1.998389 97A 2.034387 98A 2.056151 99A 2.060068 100A 2.083072 101A 2.113453 102A 2.122700 103A 2.169447 104A 2.201573 105A 2.216961 106A 2.271458 107A 2.377381 108A 2.433485 109A 2.523662 110A 2.531894 111A 2.538156 112A 2.605821 113A 2.668472 114A 2.708788 115A 2.738415 116A 2.766650 117A 2.798822 118A 2.885237 119A 2.901135 120A 3.036468 121A 3.085889 122A 3.169425 123A 3.216717 124A 3.241475 125A 3.275212 126A 3.298710 127A 3.367782 128A 3.453449 129A 3.498275 130A 3.527512 131A 3.921036 132A 3.984838 133A 19.324954 134A 19.326442 135A 19.362693 136A 56.542056 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.21730911865518 => Energetics <= Nuclear Repulsion Energy = 303.9198012327452716 One-Electron Energy = -1452.0489129221480198 Two-Electron Energy = 607.9118025707474544 Total Energy = -540.2173091186551801 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10512 B = 0.00595 C = 0.00582 [cm^-1] Rotational constants: A = 3151.40687 B = 178.26224 C = 174.59224 [MHz] Nuclear repulsion = 303.919801232745272 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3313169360E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -540.35646334607452 -5.40356e+02 1.00463e-02 @DF-RHF iter 1: -540.50986395849986 -1.53401e-01 3.40866e-04 @DF-RHF iter 2: -540.51174228064963 -1.87832e-03 6.95009e-05 DIIS @DF-RHF iter 3: -540.51190517809118 -1.62897e-04 2.82638e-05 DIIS @DF-RHF iter 4: -540.51192638309976 -2.12050e-05 7.76115e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.51192938891722 -3.00582e-06 7.46764e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.51192938892018 -2.95586e-12 5.79041e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.678128 2A -15.677435 3A -15.667460 4A -11.481344 5A -11.340706 6A -7.570106 7A -5.418470 8A -5.418204 9A -5.418191 10A -2.112402 11A -2.112302 12A -2.112287 13A -2.111980 14A -2.111980 15A -1.420321 16A -1.288032 17A -1.270820 18A -1.037503 19A -0.930525 20A -0.863427 21A -0.823526 22A -0.750261 23A -0.742946 24A -0.716236 25A -0.712534 26A -0.690382 27A -0.637294 28A -0.627364 29A -0.506128 30A -0.480864 31A -0.233536 32A -0.230964 33A -0.230919 Virtual: 34A 0.018719 35A 0.042216 36A 0.047533 37A 0.069064 38A 0.081312 39A 0.085328 40A 0.097250 41A 0.102750 42A 0.105221 43A 0.117318 44A 0.129793 45A 0.134033 46A 0.139953 47A 0.147235 48A 0.153040 49A 0.173768 50A 0.179577 51A 0.189462 52A 0.199416 53A 0.204957 54A 0.214399 55A 0.222661 56A 0.229702 57A 0.245784 58A 0.249899 59A 0.254644 60A 0.255048 61A 0.265560 62A 0.268886 63A 0.277502 64A 0.282017 65A 0.290164 66A 0.292554 67A 0.302046 68A 0.303127 69A 0.313738 70A 0.319550 71A 0.327135 72A 0.329782 73A 0.343421 74A 0.352418 75A 0.353409 76A 0.361756 77A 0.369310 78A 0.379055 79A 0.387089 80A 0.393061 81A 0.395366 82A 0.408860 83A 0.412199 84A 0.415343 85A 0.428640 86A 0.431373 87A 0.443558 88A 0.444350 89A 0.455219 90A 0.464627 91A 0.468367 92A 0.481128 93A 0.485328 94A 0.498849 95A 0.504864 96A 0.513854 97A 0.522409 98A 0.528620 99A 0.535648 100A 0.538017 101A 0.548081 102A 0.557611 103A 0.561587 104A 0.571950 105A 0.576219 106A 0.601013 107A 0.611680 108A 0.615012 109A 0.619273 110A 0.626942 111A 0.631913 112A 0.644036 113A 0.650194 114A 0.660033 115A 0.672623 116A 0.681612 117A 0.694753 118A 0.709970 119A 0.720521 120A 0.740232 121A 0.743062 122A 0.787327 123A 0.811997 124A 0.816314 125A 0.824948 126A 0.836456 127A 0.857809 128A 0.871485 129A 0.875088 130A 0.883225 131A 0.894395 132A 0.904149 133A 0.920269 134A 0.922156 135A 0.938101 136A 0.970666 137A 0.983054 138A 0.997800 139A 1.026218 140A 1.043308 141A 1.052295 142A 1.070383 143A 1.073886 144A 1.093890 145A 1.114228 146A 1.118751 147A 1.131958 148A 1.144172 149A 1.169549 150A 1.173447 151A 1.184282 152A 1.196390 153A 1.227000 154A 1.236147 155A 1.251006 156A 1.272315 157A 1.277420 158A 1.280584 159A 1.282629 160A 1.282898 161A 1.291060 162A 1.296970 163A 1.306056 164A 1.316965 165A 1.332040 166A 1.337645 167A 1.355852 168A 1.378036 169A 1.394982 170A 1.405261 171A 1.413647 172A 1.449757 173A 1.474841 174A 1.481154 175A 1.485767 176A 1.523291 177A 1.541998 178A 1.570230 179A 1.596283 180A 1.602102 181A 1.618013 182A 1.623103 183A 1.623529 184A 1.662138 185A 1.677495 186A 1.696642 187A 1.711756 188A 1.729579 189A 1.741822 190A 1.746955 191A 1.769279 192A 1.815067 193A 1.830821 194A 1.837141 195A 1.928570 196A 1.929885 197A 1.951004 198A 1.957000 199A 1.962270 200A 1.983724 201A 2.005119 202A 2.020242 203A 2.044933 204A 2.056676 205A 2.095667 206A 2.099945 207A 2.105229 208A 2.134283 209A 2.158093 210A 2.218048 211A 2.301559 212A 2.352594 213A 2.408393 214A 2.497135 215A 2.528499 216A 2.554685 217A 2.639334 218A 2.715035 219A 2.735491 220A 2.761010 221A 2.812861 222A 2.854508 223A 2.910167 224A 2.939237 225A 2.987429 226A 2.995408 227A 3.019207 228A 3.029463 229A 3.082372 230A 3.094128 231A 3.121355 232A 3.138432 233A 3.155814 234A 3.170643 235A 3.189264 236A 3.245144 237A 3.263488 238A 3.274235 239A 3.308549 240A 3.320962 241A 3.345689 242A 3.370656 243A 3.392874 244A 3.399882 245A 3.402695 246A 3.413904 247A 3.417397 248A 3.439110 249A 3.443100 250A 3.468171 251A 3.473631 252A 3.522091 253A 3.537472 254A 3.571832 255A 3.586504 256A 3.634670 257A 3.644268 258A 3.644350 259A 3.645292 260A 3.645917 261A 3.655605 262A 3.659742 263A 3.663054 264A 3.674772 265A 3.679804 266A 3.700147 267A 3.712739 268A 3.739149 269A 3.751197 270A 3.761369 271A 3.774347 272A 3.801176 273A 3.847858 274A 3.851506 275A 3.906720 276A 3.937909 277A 3.980380 278A 4.017793 279A 4.038107 280A 4.050601 281A 4.058585 282A 4.128150 283A 4.146553 284A 4.157629 285A 4.178008 286A 4.202049 287A 4.237597 288A 4.245780 289A 4.286335 290A 4.314990 291A 4.321567 292A 4.325391 293A 4.330835 294A 4.341841 295A 4.358052 296A 4.387430 297A 4.396837 298A 4.421237 299A 4.456690 300A 4.464491 301A 4.494476 302A 4.536013 303A 4.538526 304A 4.559648 305A 4.570832 306A 4.614862 307A 4.643610 308A 4.672214 309A 4.686246 310A 4.714614 311A 4.734968 312A 4.773907 313A 4.826504 314A 4.900202 315A 4.927953 316A 4.977889 317A 5.021500 318A 5.053161 319A 5.063467 320A 5.084411 321A 5.095868 322A 5.103154 323A 5.127735 324A 5.137916 325A 5.153031 326A 5.195246 327A 5.223257 328A 5.257628 329A 5.309573 330A 5.350299 331A 5.375935 332A 5.379081 333A 5.446194 334A 5.488624 335A 5.507267 336A 5.514205 337A 5.565137 338A 5.604463 339A 5.627031 340A 5.665380 341A 5.673330 342A 5.682064 343A 5.721014 344A 5.738189 345A 5.787559 346A 5.858969 347A 5.884560 348A 5.916355 349A 5.931095 350A 5.954758 351A 5.981743 352A 5.989711 353A 6.056172 354A 6.098899 355A 6.128844 356A 6.144796 357A 6.197895 358A 6.216978 359A 6.261277 360A 6.286729 361A 6.428869 362A 6.553101 363A 6.713094 364A 6.847532 365A 6.929086 366A 7.085467 367A 7.162940 368A 7.237035 369A 7.274110 370A 7.432822 371A 24.526795 372A 24.838504 373A 34.127945 374A 34.189400 375A 34.630826 376A 35.397524 377A 35.400560 378A 35.465870 379A 43.670576 380A 118.853757 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.51192938892018 => Energetics <= Nuclear Repulsion Energy = 303.9198012327452716 One-Electron Energy = -1452.0143012603725765 Two-Electron Energy = 607.5825706387072387 Total Energy = -540.5119293889201799 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 203.1456 Electronic Dipole Moment: [e a0] X: -30.7611 Y: -82.8210 Z: -210.4128 Dipole Moment: [e a0] X: -1.0567 Y: -2.3385 Z: -7.2673 Total: 7.7070 Dipole Moment: [D] X: -2.6860 Y: -5.9438 Z: -18.4716 Total: 19.5893 *** tstop() called on g1 at Wed Mar 13 13:25:08 2019 Module time: user time = 102.44 seconds = 1.71 minutes system time = 1.09 seconds = 0.02 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 8061.79 seconds = 134.36 minutes system time = 85.34 seconds = 1.42 minutes total time = 2893 seconds = 48.22 minutes *** tstart() called on g1 *** at Wed Mar 13 13:25:08 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 347 347 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.5119293889201799 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4524081967361521 [Eh] Opposite-Spin Energy = -1.1891486838746193 [Eh] Correlation Energy = -1.6415568806107714 [Eh] Total Energy = -542.1534862695309585 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1508027322453840 [Eh] SCS Opposite-Spin Energy = -1.4269784206495431 [Eh] SCS Correlation Energy = -1.5777811528949270 [Eh] SCS Total Energy = -542.0897105418150659 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:25:13 2019 Module time: user time = 13.59 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 8075.38 seconds = 134.59 minutes system time = 85.77 seconds = 1.43 minutes total time = 2898 seconds = 48.30 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.15348626953096) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.046217647531 0.000000000000 0.000000000000 2 -542.153486269531 -67.312079356619 -67.312079356619 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 4.3 -67.312079 Molecule: Setting geometry variable R to 4.400000 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:25:13 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10465 B = 0.00572 C = 0.00561 [cm^-1] Rotational constants: A = 3137.42527 B = 171.61806 C = 168.18128 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7710695803E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -30.97061276284917 -3.09706e+01 1.88078e-01 @DF-RHF iter 1: -163.21784668673854 -1.32247e+02 2.10071e-01 @DF-RHF iter 2: -290.16143659555286 -1.26944e+02 1.22064e-01 DIIS @DF-RHF iter 3: -295.12388303790789 -4.96245e+00 2.62368e-02 DIIS @DF-RHF iter 4: -296.67269480346636 -1.54881e+00 6.43315e-03 DIIS @DF-RHF iter 5: -296.72240628493125 -4.97115e-02 1.26062e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72576205933922 -3.35577e-03 2.03247e-05 SOSCF, nmicro = 7 @DF-RHF iter 7: -296.72576567680710 -3.61747e-06 4.38881e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72576567682313 -1.60298e-11 8.00257e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.435126 2A -5.283606 3A -5.283448 4A -5.283440 5A -1.977121 6A -1.977070 7A -1.977061 8A -1.976895 9A -1.976895 10A -0.582179 11A -0.103720 12A -0.103706 13A -0.103329 Virtual: 14A 0.180790 15A 0.232995 16A 0.254156 17A 0.311549 18A 0.321349 19A 0.332512 20A 0.377408 21A 0.415182 22A 0.430401 23A 0.483380 24A 0.499039 25A 0.567628 26A 0.588073 27A 0.612572 28A 0.629619 29A 0.661091 30A 0.688675 31A 0.720311 32A 0.741748 33A 0.788734 34A 0.791157 35A 0.823664 36A 0.830597 37A 0.844796 38A 0.869643 39A 0.879012 40A 0.890867 41A 0.891499 42A 0.891556 43A 0.892655 44A 0.908064 45A 0.973591 46A 0.995698 47A 1.021544 48A 1.083349 49A 1.180230 50A 1.200336 51A 1.326645 52A 1.371505 53A 1.613639 54A 1.676924 55A 1.752001 56A 1.781793 57A 1.835793 58A 1.843882 59A 1.871952 60A 1.945727 61A 2.030786 62A 2.036975 63A 2.138498 64A 2.151158 65A 2.152756 66A 2.176014 67A 2.239338 68A 2.270309 69A 2.271814 70A 2.304070 71A 2.305227 72A 2.360134 73A 2.379049 74A 2.421691 75A 2.443982 76A 2.451121 77A 2.484024 78A 2.517167 79A 2.548604 80A 2.670061 81A 2.725027 82A 2.747066 83A 2.795627 84A 2.804596 85A 2.931332 86A 2.941586 87A 2.957008 88A 3.026359 89A 3.050483 90A 3.138010 91A 3.209642 92A 3.219247 93A 3.256813 94A 3.308095 95A 3.341989 96A 3.443493 97A 3.520481 98A 3.535640 99A 3.591452 100A 3.669472 101A 3.970752 102A 4.012809 103A 4.034323 104A 4.090278 105A 4.134962 106A 4.173378 107A 4.202438 108A 4.310107 109A 4.341881 110A 4.366572 111A 4.443994 112A 4.454854 113A 4.469325 114A 4.526241 115A 4.693449 116A 4.850942 117A 4.957223 118A 5.077195 119A 5.119127 120A 5.260338 121A 5.288105 122A 5.496431 123A 5.910768 124A 6.273370 125A 6.291249 126A 6.393033 127A 6.421431 128A 19.429983 129A 19.430996 130A 19.461174 131A 19.534118 132A 19.756076 133A 26.760871 134A 26.906959 135A 27.005037 136A 56.645907 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.72576567682313 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.3243394015714784 Two-Electron Energy = 228.5985737247483485 Total Energy = -296.7257656768231300 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10465 B = 0.00572 C = 0.00561 [cm^-1] Rotational constants: A = 3137.42527 B = 171.61806 C = 168.18128 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3478284121E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -296.73019195766813 -2.96730e+02 9.31988e-04 @DF-RHF iter 1: -296.74245560066811 -1.22636e-02 1.22327e-04 @DF-RHF iter 2: -296.74348179186865 -1.02619e-03 3.64759e-05 DIIS @DF-RHF iter 3: -296.74361172131131 -1.29929e-04 7.17276e-06 DIIS @DF-RHF iter 4: -296.74361449431376 -2.77300e-06 2.23899e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74361480017888 -3.05865e-07 1.13876e-09 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74361480017853 3.41061e-13 1.49592e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464692 2A -5.312877 3A -5.312876 4A -5.312876 5A -2.006778 6A -2.006776 7A -2.006775 8A -2.006772 9A -2.006772 10A -0.607751 11A -0.126137 12A -0.126135 13A -0.126109 Virtual: 14A 0.124886 15A 0.155219 16A 0.170097 17A 0.182245 18A 0.187825 19A 0.192409 20A 0.204446 21A 0.212379 22A 0.219816 23A 0.244102 24A 0.250259 25A 0.268636 26A 0.283358 27A 0.285376 28A 0.289480 29A 0.306403 30A 0.318938 31A 0.322596 32A 0.329514 33A 0.334359 34A 0.341311 35A 0.352880 36A 0.354223 37A 0.366511 38A 0.372142 39A 0.380015 40A 0.392077 41A 0.395101 42A 0.403868 43A 0.410639 44A 0.418756 45A 0.427872 46A 0.431965 47A 0.437903 48A 0.450137 49A 0.454835 50A 0.463775 51A 0.469960 52A 0.475226 53A 0.486350 54A 0.494149 55A 0.505569 56A 0.515817 57A 0.524462 58A 0.527576 59A 0.542046 60A 0.552975 61A 0.554907 62A 0.564435 63A 0.567090 64A 0.575718 65A 0.576895 66A 0.584379 67A 0.592188 68A 0.599965 69A 0.600751 70A 0.615258 71A 0.630464 72A 0.644446 73A 0.668354 74A 0.674671 75A 0.680970 76A 0.684036 77A 0.700335 78A 0.714403 79A 0.719412 80A 0.721215 81A 0.726918 82A 0.729459 83A 0.737576 84A 0.753339 85A 0.756288 86A 0.767956 87A 0.779785 88A 0.789891 89A 0.795823 90A 0.806812 91A 0.810955 92A 0.814824 93A 0.832610 94A 0.837309 95A 0.857411 96A 0.876806 97A 0.882739 98A 0.890336 99A 0.899810 100A 0.908212 101A 0.925183 102A 0.933232 103A 0.940393 104A 0.968039 105A 0.976413 106A 1.005124 107A 1.023441 108A 1.033243 109A 1.042493 110A 1.082748 111A 1.097067 112A 1.098568 113A 1.133070 114A 1.150208 115A 1.194746 116A 1.239711 117A 1.319666 118A 1.345521 119A 1.360320 120A 1.381030 121A 1.385078 122A 1.386856 123A 1.387269 124A 1.387546 125A 1.391976 126A 1.404257 127A 1.406416 128A 1.421761 129A 1.425751 130A 1.447105 131A 1.451403 132A 1.471482 133A 1.475494 134A 1.491816 135A 1.508055 136A 1.512060 137A 1.519923 138A 1.532175 139A 1.539410 140A 1.555043 141A 1.585994 142A 1.592458 143A 1.609161 144A 1.621425 145A 1.628208 146A 1.630745 147A 1.654364 148A 1.661580 149A 1.671343 150A 1.692314 151A 1.705241 152A 1.709411 153A 1.712913 154A 1.716886 155A 1.722327 156A 1.731204 157A 1.743834 158A 1.758357 159A 1.768191 160A 1.775974 161A 1.816466 162A 1.838385 163A 1.852572 164A 1.868301 165A 1.885516 166A 1.899122 167A 1.913283 168A 1.916039 169A 1.920556 170A 1.953404 171A 1.960803 172A 2.031161 173A 2.031762 174A 2.039874 175A 2.047050 176A 2.067445 177A 2.075486 178A 2.079338 179A 2.128322 180A 2.150653 181A 2.169142 182A 2.178477 183A 2.231368 184A 2.247641 185A 2.258892 186A 2.277899 187A 2.387087 188A 2.410759 189A 2.479578 190A 2.489855 191A 2.499563 192A 2.513721 193A 2.570707 194A 2.599741 195A 2.614206 196A 2.696406 197A 2.708959 198A 2.779411 199A 2.817640 200A 2.882376 201A 2.957089 202A 3.002280 203A 3.148487 204A 3.199428 205A 3.209298 206A 3.322836 207A 3.350069 208A 3.557310 209A 3.606107 210A 3.723311 211A 3.745431 212A 3.749295 213A 3.749341 214A 3.750292 215A 3.751288 216A 3.757529 217A 3.761894 218A 3.774429 219A 3.803604 220A 3.851941 221A 3.925019 222A 3.927300 223A 3.949163 224A 3.966662 225A 3.982977 226A 3.991340 227A 4.021832 228A 4.041566 229A 4.114587 230A 4.116905 231A 4.121204 232A 4.145095 233A 4.158037 234A 4.217478 235A 4.251141 236A 4.279318 237A 4.290270 238A 4.317331 239A 4.340472 240A 4.341289 241A 4.413821 242A 4.418859 243A 4.456282 244A 4.469807 245A 4.488242 246A 4.497715 247A 4.542719 248A 4.580396 249A 4.586116 250A 4.642571 251A 4.675056 252A 4.686642 253A 4.694732 254A 4.699453 255A 4.725127 256A 4.731343 257A 4.756775 258A 4.764832 259A 4.787439 260A 4.791269 261A 4.801487 262A 4.825584 263A 4.836306 264A 4.877190 265A 4.883379 266A 4.887241 267A 4.896097 268A 4.923399 269A 4.931609 270A 4.933779 271A 4.941910 272A 4.951353 273A 4.966951 274A 4.970484 275A 4.978853 276A 4.980775 277A 5.002262 278A 5.022573 279A 5.028095 280A 5.057795 281A 5.068843 282A 5.098846 283A 5.122196 284A 5.126059 285A 5.144623 286A 5.175953 287A 5.205951 288A 5.225213 289A 5.274808 290A 5.278802 291A 5.326554 292A 5.328300 293A 5.361844 294A 5.402360 295A 5.472840 296A 5.500031 297A 5.531005 298A 5.533618 299A 5.581783 300A 5.604907 301A 5.652379 302A 5.720907 303A 5.826201 304A 5.879854 305A 5.903732 306A 5.951530 307A 5.979535 308A 6.016521 309A 6.109564 310A 6.132760 311A 6.243677 312A 6.256258 313A 6.281377 314A 6.366816 315A 6.397729 316A 6.424121 317A 6.497904 318A 6.524580 319A 6.529541 320A 6.568453 321A 6.603381 322A 6.651118 323A 6.668841 324A 6.810997 325A 6.812863 326A 6.836757 327A 6.845794 328A 6.980488 329A 7.023513 330A 7.109078 331A 7.159582 332A 7.179391 333A 7.282950 334A 7.355182 335A 7.359308 336A 7.394873 337A 7.432236 338A 7.469875 339A 7.503396 340A 7.516465 341A 7.594793 342A 7.620991 343A 7.644664 344A 7.723470 345A 7.798925 346A 7.896661 347A 7.941770 348A 7.969054 349A 8.002112 350A 8.099530 351A 8.151638 352A 8.219664 353A 8.380089 354A 8.420462 355A 8.732266 356A 8.777057 357A 8.871493 358A 8.905797 359A 8.978715 360A 9.485060 361A 9.510097 362A 9.563785 363A 9.630355 364A 9.855175 365A 9.886022 366A 11.525697 367A 11.723284 368A 14.994942 369A 15.035742 370A 15.394577 371A 35.502334 372A 35.504849 373A 35.561755 374A 43.768768 375A 67.423684 376A 67.606806 377A 94.743837 378A 94.813026 379A 95.274043 380A 118.957329 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74361480017853 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6405770014388281 Two-Electron Energy = 227.8969622012603224 Total Energy = -296.7436148001785341 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 29.7043 Y: 80.4825 Z: 207.8699 Electronic Dipole Moment: [e a0] X: -30.8928 Y: -83.7027 Z: -216.1871 Dipole Moment: [e a0] X: -1.1885 Y: -3.2202 Z: -8.3173 Total: 8.9977 Dipole Moment: [D] X: -3.0208 Y: -8.1849 Z: -21.1404 Total: 22.8699 *** tstop() called on g1 at Wed Mar 13 13:25:40 2019 Module time: user time = 81.62 seconds = 1.36 minutes system time = 0.57 seconds = 0.01 minutes total time = 27 seconds = 0.45 minutes Total time: user time = 8157.40 seconds = 135.96 minutes system time = 86.34 seconds = 1.44 minutes total time = 2925 seconds = 48.75 minutes *** tstart() called on g1 *** at Wed Mar 13 13:25:40 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 367 367 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7436148001785341 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2117922846342691 [Eh] Opposite-Spin Energy = -0.3806062321008810 [Eh] Correlation Energy = -0.5923985167351502 [Eh] Total Energy = -297.3360133169136930 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0705974282114230 [Eh] SCS Opposite-Spin Energy = -0.4567274785210572 [Eh] SCS Correlation Energy = -0.5273249067324802 [Eh] SCS Total Energy = -297.2709397069110082 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:25:44 2019 Module time: user time = 9.61 seconds = 0.16 minutes system time = 0.31 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8167.01 seconds = 136.12 minutes system time = 86.65 seconds = 1.44 minutes total time = 2929 seconds = 48.82 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33601331691369) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:25:44 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10465 B = 0.00572 C = 0.00561 [cm^-1] Rotational constants: A = 3137.42527 B = 171.61806 C = 168.18128 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7710695803E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -241.09127166909545 -2.41091e+02 6.44813e-02 @DF-RHF iter 1: -243.22972456233262 -2.13845e+00 8.12844e-03 @DF-RHF iter 2: -243.36118815010411 -1.31464e-01 3.33519e-03 DIIS @DF-RHF iter 3: -243.38509534051832 -2.39072e-02 7.83310e-04 DIIS @DF-RHF iter 4: -243.38736355425380 -2.26821e-03 1.99241e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38753971821086 -1.76164e-04 6.46851e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38753972005216 -1.84130e-09 3.56942e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.793931 2A -15.792283 3A -15.792200 4A -11.601216 5A -11.447548 6A -1.525586 7A -1.389949 8A -1.375860 9A -1.136156 10A -1.037962 11A -0.980063 12A -0.940793 13A -0.865276 14A -0.861716 15A -0.828047 16A -0.801372 17A -0.746858 18A -0.727941 19A -0.623945 20A -0.594496 Virtual: 21A -0.016574 22A 0.006259 23A 0.022609 24A 0.027939 25A 0.051198 26A 0.065110 27A 0.080130 28A 0.113349 29A 0.116350 30A 0.120711 31A 0.149929 32A 0.159787 33A 0.161128 34A 0.183785 35A 0.239135 36A 0.314537 37A 0.324624 38A 0.369612 39A 0.472456 40A 0.496725 41A 0.519125 42A 0.539362 43A 0.545150 44A 0.564688 45A 0.576884 46A 0.696889 47A 0.701324 48A 0.723470 49A 0.724319 50A 0.742596 51A 0.775780 52A 0.787522 53A 0.815943 54A 0.838256 55A 0.860174 56A 0.879626 57A 0.891733 58A 0.926548 59A 0.935210 60A 0.944621 61A 0.976106 62A 0.976716 63A 0.977944 64A 0.977960 65A 0.981379 66A 1.077150 67A 1.080191 68A 1.081769 69A 1.115861 70A 1.127514 71A 1.201096 72A 1.219633 73A 1.288272 74A 1.296452 75A 1.300111 76A 1.378171 77A 1.397721 78A 1.408967 79A 1.436244 80A 1.514897 81A 1.618314 82A 1.666707 83A 1.743715 84A 1.785009 85A 1.850111 86A 1.882982 87A 1.891379 88A 1.927423 89A 1.940950 90A 1.952657 91A 1.976460 92A 2.002145 93A 2.014075 94A 2.066306 95A 2.093951 96A 2.106285 97A 2.164948 98A 2.269306 99A 2.330792 100A 2.414715 101A 2.423599 102A 2.430970 103A 2.500597 104A 2.561355 105A 2.595689 106A 2.629651 107A 2.652662 108A 2.686172 109A 2.778196 110A 2.801426 111A 2.927444 112A 2.972760 113A 3.067541 114A 3.115584 115A 3.138708 116A 3.164769 117A 3.183229 118A 3.257330 119A 3.338047 120A 3.386021 121A 3.419305 122A 3.808504 123A 3.872725 124A 7.729126 125A 7.729585 126A 7.742346 127A 9.149006 128A 10.159946 129A 10.159957 130A 10.160094 131A 10.160098 132A 10.161047 133A 53.946313 134A 53.948130 135A 54.000148 136A 128.338115 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.38753972005216 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9347467609158002 Two-Electron Energy = 266.1041751565362574 Total Energy = -243.3875397200521888 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4E0F6508 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 5, 8 entry N line 181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.628754000000 1.703580000000 4.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10465 B = 0.00572 C = 0.00561 [cm^-1] Rotational constants: A = 3137.42527 B = 171.61806 C = 168.18128 [MHz] Nuclear repulsion = 192.443031884327354 Charge = 1 Multiplicity = 1 Electrons = 40 Nalpha = 20 Nbeta = 20 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4E0F6508 Blend: DEF2-TZVPPD Number of shells: 140 Number of basis function: 380 Number of Cartesian functions: 428 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS4E0F6508 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs Reading orbitals from file 180, no projection. Computing basis projection from DEF2-SVP to ANONYMOUS4E0F6508 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 380 380 0 0 0 0 ------------------------------------------------------- Total 380 380 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 1.3478284121E-05. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -243.52225180071289 -2.43522e+02 1.00057e-02 @DF-RHF iter 1: -243.66293772656039 -1.40686e-01 3.16347e-04 @DF-RHF iter 2: -243.66386686209006 -9.29136e-04 5.60074e-05 DIIS @DF-RHF iter 3: -243.66392998070893 -6.31186e-05 2.06470e-05 DIIS @DF-RHF iter 4: -243.66393939649737 -9.41579e-06 5.26937e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66394039977240 -1.00328e-06 1.14821e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66394039977246 -5.68434e-14 4.35415e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789538 2A -15.789453 3A -15.787268 4A -11.595765 5A -11.440129 6A -1.535238 7A -1.400497 8A -1.387180 9A -1.142996 10A -1.042025 11A -0.976995 12A -0.938381 13A -0.861729 14A -0.859009 15A -0.826262 16A -0.797617 17A -0.745567 18A -0.727201 19A -0.622303 20A -0.592882 Virtual: 21A -0.082932 22A -0.058071 23A -0.055769 24A -0.041560 25A -0.027769 26A -0.026888 27A -0.021675 28A -0.014331 29A -0.008148 30A -0.005404 31A 0.001659 32A 0.034519 33A 0.037970 34A 0.047442 35A 0.048429 36A 0.057405 37A 0.065206 38A 0.070397 39A 0.081206 40A 0.088803 41A 0.091211 42A 0.101856 43A 0.103623 44A 0.115365 45A 0.122338 46A 0.130864 47A 0.133159 48A 0.141751 49A 0.148936 50A 0.159191 51A 0.161924 52A 0.162949 53A 0.169020 54A 0.176694 55A 0.182757 56A 0.187871 57A 0.190979 58A 0.197424 59A 0.200507 60A 0.207909 61A 0.222689 62A 0.227262 63A 0.235339 64A 0.243080 65A 0.257849 66A 0.262955 67A 0.268276 68A 0.278002 69A 0.279101 70A 0.285878 71A 0.290758 72A 0.302268 73A 0.310992 74A 0.313183 75A 0.322732 76A 0.327230 77A 0.332090 78A 0.340726 79A 0.345206 80A 0.364788 81A 0.376460 82A 0.378318 83A 0.390515 84A 0.400052 85A 0.406720 86A 0.415672 87A 0.426947 88A 0.430812 89A 0.433822 90A 0.443521 91A 0.447451 92A 0.469108 93A 0.473299 94A 0.483952 95A 0.512604 96A 0.519880 97A 0.534107 98A 0.538874 99A 0.545486 100A 0.562117 101A 0.574246 102A 0.588275 103A 0.593361 104A 0.610038 105A 0.616769 106A 0.617918 107A 0.619578 108A 0.633021 109A 0.635813 110A 0.646230 111A 0.649731 112A 0.662803 113A 0.683189 114A 0.706368 115A 0.716925 116A 0.726673 117A 0.741771 118A 0.752520 119A 0.766296 120A 0.769860 121A 0.777029 122A 0.794292 123A 0.809548 124A 0.812198 125A 0.822355 126A 0.836214 127A 0.865074 128A 0.880038 129A 0.916875 130A 0.934550 131A 0.941415 132A 0.960982 133A 0.964037 134A 0.979006 135A 0.998857 136A 1.003515 137A 1.020096 138A 1.033246 139A 1.058171 140A 1.067023 141A 1.069691 142A 1.086260 143A 1.114312 144A 1.129462 145A 1.135780 146A 1.155953 147A 1.170193 148A 1.188353 149A 1.198206 150A 1.222121 151A 1.227698 152A 1.259468 153A 1.285657 154A 1.293205 155A 1.303238 156A 1.336534 157A 1.366164 158A 1.372631 159A 1.377701 160A 1.412068 161A 1.435143 162A 1.459186 163A 1.490919 164A 1.508435 165A 1.513518 166A 1.549882 167A 1.569915 168A 1.596735 169A 1.621748 170A 1.632184 171A 1.640481 172A 1.663664 173A 1.683020 174A 1.719171 175A 1.731374 176A 1.834561 177A 1.848550 178A 1.864370 179A 1.865474 180A 1.871278 181A 1.871702 182A 1.871813 183A 1.874361 184A 1.885723 185A 1.896497 186A 1.906344 187A 1.914996 188A 1.927366 189A 1.949721 190A 1.955619 191A 1.980699 192A 1.990171 193A 1.993080 194A 2.026833 195A 2.054051 196A 2.102400 197A 2.194763 198A 2.208427 199A 2.209554 200A 2.227247 201A 2.233335 202A 2.244332 203A 2.270195 204A 2.297625 205A 2.386377 206A 2.414817 207A 2.441085 208A 2.529044 209A 2.600752 210A 2.623307 211A 2.645783 212A 2.702147 213A 2.740673 214A 2.802658 215A 2.826911 216A 2.879865 217A 2.889086 218A 2.908837 219A 2.927787 220A 2.975094 221A 2.994358 222A 3.009804 223A 3.028852 224A 3.045290 225A 3.057448 226A 3.076790 227A 3.141107 228A 3.159085 229A 3.163167 230A 3.196109 231A 3.211063 232A 3.233421 233A 3.261255 234A 3.282161 235A 3.284568 236A 3.290604 237A 3.301347 238A 3.302834 239A 3.327546 240A 3.333402 241A 3.355894 242A 3.365762 243A 3.414795 244A 3.427898 245A 3.463146 246A 3.488130 247A 3.524991 248A 3.547699 249A 3.565389 250A 3.587687 251A 3.595106 252A 3.630868 253A 3.639296 254A 3.658068 255A 3.665075 256A 3.691953 257A 3.738565 258A 3.741326 259A 3.799675 260A 3.826006 261A 3.876553 262A 3.904786 263A 3.930727 264A 3.941069 265A 3.943586 266A 4.021484 267A 4.033875 268A 4.046788 269A 4.049753 270A 4.090790 271A 4.123415 272A 4.128785 273A 4.155373 274A 4.184476 275A 4.203125 276A 4.210729 277A 4.218802 278A 4.221346 279A 4.236285 280A 4.245834 281A 4.272797 282A 4.288896 283A 4.306219 284A 4.347970 285A 4.355319 286A 4.388244 287A 4.428086 288A 4.430496 289A 4.458079 290A 4.464402 291A 4.505954 292A 4.531507 293A 4.562693 294A 4.577226 295A 4.605424 296A 4.627401 297A 4.671749 298A 4.712946 299A 4.821743 300A 4.868034 301A 4.917197 302A 4.942970 303A 4.945739 304A 4.965406 305A 4.982807 306A 4.992125 307A 5.016594 308A 5.027486 309A 5.041540 310A 5.076045 311A 5.110469 312A 5.144996 313A 5.202743 314A 5.241620 315A 5.270986 316A 5.271366 317A 5.333572 318A 5.384157 319A 5.394003 320A 5.402363 321A 5.457514 322A 5.495985 323A 5.516057 324A 5.556275 325A 5.569192 326A 5.573387 327A 5.611283 328A 5.634247 329A 5.676822 330A 5.744466 331A 5.774662 332A 5.802106 333A 5.819413 334A 5.851562 335A 5.869246 336A 5.884224 337A 5.940143 338A 5.986288 339A 6.012936 340A 6.031776 341A 6.085185 342A 6.107537 343A 6.150026 344A 6.172490 345A 6.315410 346A 6.441587 347A 6.599719 348A 6.735198 349A 6.814263 350A 6.969732 351A 7.047985 352A 7.123456 353A 7.160124 354A 7.318683 355A 10.041312 356A 10.044836 357A 10.094291 358A 10.094318 359A 10.094691 360A 10.095210 361A 10.099783 362A 10.100051 363A 10.109067 364A 10.121692 365A 12.574591 366A 12.575710 367A 12.594492 368A 12.600259 369A 12.633353 370A 16.945289 371A 24.412621 372A 24.738001 373A 34.012858 374A 34.073190 375A 34.516545 376A 84.032426 377A 84.035366 378A 84.101634 379A 88.129457 380A 288.925687 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.66394039977246 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4978770351103776 Two-Electron Energy = 266.3909047510105665 Total Energy = -243.6639403997724571 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Dipole Moment: [e a0] X: 0.0097 Y: 0.5624 Z: -0.0003 Total: 0.5625 Dipole Moment: [D] X: 0.0247 Y: 1.4295 Z: -0.0007 Total: 1.4297 *** tstop() called on g1 at Wed Mar 13 13:26:26 2019 Module time: user time = 91.36 seconds = 1.52 minutes system time = 0.78 seconds = 0.01 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 8258.37 seconds = 137.64 minutes system time = 87.43 seconds = 1.46 minutes total time = 2971 seconds = 49.52 minutes *** tstart() called on g1 *** at Wed Mar 13 13:26:26 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS4E0F6508 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 5, 8 entry N line 278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 14 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4E0F6508 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 972 Number of Cartesian functions: 1219 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 380, NAUX = 972 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 360 360 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6639403997724571 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393006569143128 [Eh] Opposite-Spin Energy = -0.8067924484481162 [Eh] Correlation Energy = -1.0460931053624289 [Eh] Total Energy = -244.7100335051348736 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797668856381043 [Eh] SCS Opposite-Spin Energy = -0.9681509381377393 [Eh] SCS Correlation Energy = -1.0479178237758435 [Eh] SCS Total Energy = -244.7118582235482904 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 13:26:31 2019 Module time: user time = 10.99 seconds = 0.18 minutes system time = 0.37 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 8269.36 seconds = 137.82 minutes system time = 87.80 seconds = 1.46 minutes total time = 2976 seconds = 49.60 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71003350513487) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 13:26:31 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, DEF2-SVP Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.628754000000 1.703580000000 4.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10465 B = 0.00572 C = 0.00561 [cm^-1] Rotational constants: A = 3137.42527 B = 171.61806 C = 168.18128 [MHz] Nuclear repulsion = 301.872577608049994 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 64 Number of basis function: 136 Number of Cartesian functions: 143 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 10 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 136 136 0 0 0 0 ------------------------------------------------------- Total 136 136 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 743 Number of Cartesian functions: 926 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 2.7710695803E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -288.41624924244007 -2.88416e+02 1.93354e-01 @DF-RHF iter 1: -424.58108846455451 -1.36165e+02 1.92253e-01 @DF-RHF iter 2: -431.50715867385532 -6.92607e+00 1.62017e-01 DIIS @DF-RHF iter 3: -504.38342510240392 -7.28763e+01 9.27454e-02 DIIS @DF-RHF iter 4: -440.90055276162218 6.34829e+01 6.57404e-02 DIIS @DF-RHF iter 5: -393.61570643091255 4.72848e+01 1.22989e-01 DIIS @DF-RHF iter 6: -394.34397712801041 -7.28271e-01 1.21359e-01 DIIS @DF-RHF iter 7: -395.39359194530363 -1.04961e+00 1.19652e-01 DIIS @DF-RHF iter 8: -395.75950696441987 -3.65915e-01 1.18777e-01 DIIS @DF-RHF iter 9: -495.60721035664568 -9.98477e+01 8.56657e-02 DIIS @DF-RHF iter 10: -496.86725421826475 -1.26004e+00 8.33037e-02 DIIS @DF-RHF iter 11: -497.16294709253816 -2.95693e-01 8.27627e-02 DIIS @DF-RHF iter 12: -397.25007894653447 9.99129e+01 1.17279e-01 DIIS @DF-RHF iter 13: -459.01327112429777 -6.17632e+01 9.37869e-02 DIIS @DF-RHF iter 14: -459.13864697981239 -1.25376e-01 9.37721e-02 DIIS @DF-RHF iter 15: -400.09736238480355 5.90413e+01 1.13662e-01 DIIS @DF-RHF iter 16: -459.26832774752518 -5.91710e+01 9.39834e-02 DIIS @DF-RHF iter 17: -482.56278357353000 -2.32945e+01 8.43182e-02 DIIS @DF-RHF iter 18: -400.45426701538139 8.21085e+01 1.13125e-01 DIIS @DF-RHF iter 19: -400.47750822063438 -2.32412e-02 1.13143e-01 DIIS @DF-RHF iter 20: -400.47472001698452 2.78820e-03 1.13150e-01 DIIS @DF-RHF iter 21: -400.47466504937705 5.49676e-05 1.13151e-01 DIIS @DF-RHF iter 22: -400.47466061030889 4.43907e-06 1.13151e-01 DIIS @DF-RHF iter 23: -400.47466061198878 -1.67989e-09 1.13151e-01 DIIS @DF-RHF iter 24: -400.47466057705822 3.49306e-08 1.13151e-01 DIIS @DF-RHF iter 25: -400.47466057575815 1.30007e-09 1.13151e-01 DIIS @DF-RHF iter 26: -400.47466057582784 -6.96900e-11 1.13151e-01 DIIS @DF-RHF iter 27: -400.47466057585888 -3.10365e-11 1.13151e-01 DIIS @DF-RHF iter 28: -400.47466057586399 -5.11591e-12 1.13151e-01 DIIS @DF-RHF iter 29: -400.47466057586587 -1.87583e-12 1.13151e-01 DIIS @DF-RHF iter 30: -400.47466057586553 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 31: -400.47466057586564 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 32: -400.47466057586530 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 33: -400.47466057586610 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 34: -400.47466057586644 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 35: -400.47466057586519 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 36: -400.47466057586615 -9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 37: -400.47466057586627 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 38: -400.47466057586433 1.93268e-12 1.13151e-01 DIIS @DF-RHF iter 39: -400.47466057586558 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 40: -400.47466057586468 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 41: -400.47466057586564 -9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 42: -400.47466057586649 -8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 43: -400.47466057586445 2.04636e-12 1.13151e-01 DIIS @DF-RHF iter 44: -400.47466057586576 -1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 45: -400.47466057586587 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 46: -400.47466057586598 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 47: -400.47466057586615 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 48: -400.47466057586439 1.76215e-12 1.13151e-01 DIIS @DF-RHF iter 49: -400.47466057586513 -7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 50: -400.47466057586587 -7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 51: -400.47466057586496 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 52: -400.47466057586627 -1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 53: -400.47466057586678 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 54: -400.47466057586689 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 55: -400.47466057586553 1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 56: -400.47466057586541 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 57: -400.47466057586763 -2.21689e-12 1.13151e-01 DIIS @DF-RHF iter 58: -400.47466057586558 2.04636e-12 1.13151e-01 DIIS @DF-RHF iter 59: -400.47466057586627 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 60: -400.47466057586632 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 61: -400.47466057586661 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 62: -400.47466057586536 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 63: -400.47466057586462 7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 64: -400.47466057586672 -2.10321e-12 1.13151e-01 DIIS @DF-RHF iter 65: -400.47466057586490 1.81899e-12 1.13151e-01 DIIS @DF-RHF iter 66: -400.47466057586496 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 67: -400.47466057586564 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 68: -400.47466057586558 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 69: -400.47466057586519 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 70: -400.47466057586428 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 71: -400.47466057586564 -1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 72: -400.47466057586558 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 73: -400.47466057586530 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 74: -400.47466057586536 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 75: -400.47466057586553 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 76: -400.47466057586530 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 77: -400.47466057586610 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 78: -400.47466057586547 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 79: -400.47466057586655 -1.08002e-12 1.13151e-01 DIIS @DF-RHF iter 80: -400.47466057586581 7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 81: -400.47466057586530 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 82: -400.47466057586524 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 83: -400.47466057586570 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 84: -400.47466057586570 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 85: -400.47466057586547 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 86: -400.47466057586649 -1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 87: -400.47466057586621 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 88: -400.47466057586638 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 89: -400.47466057586621 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 90: -400.47466057586507 1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 91: -400.47466057586632 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 92: -400.47466057586558 7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 93: -400.47466057586701 -1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 94: -400.47466057586712 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 95: -400.47466057586587 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 96: -400.47466057586604 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 97: -400.47466057586610 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 98: -400.47466057586627 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 99: -400.47466057586581 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 100: -400.47466057586638 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 101: -400.47466057586439 1.98952e-12 1.13151e-01 DIIS @DF-RHF iter 102: -400.47466057586468 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 103: -400.47466057586519 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 104: -400.47466057586621 -1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 105: -400.47466057586473 1.47793e-12 1.13151e-01 DIIS @DF-RHF iter 106: -400.47466057586553 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 107: -400.47466057586610 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 108: -400.47466057586519 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 109: -400.47466057586598 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 110: -400.47466057586394 2.04636e-12 1.13151e-01 DIIS @DF-RHF iter 111: -400.47466057586519 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 112: -400.47466057586672 -1.53477e-12 1.13151e-01 DIIS @DF-RHF iter 113: -400.47466057586638 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 114: -400.47466057586553 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 115: -400.47466057586541 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 116: -400.47466057586564 -2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 117: -400.47466057586740 -1.76215e-12 1.13151e-01 DIIS @DF-RHF iter 118: -400.47466057586541 1.98952e-12 1.13151e-01 DIIS @DF-RHF iter 119: -400.47466057586530 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 120: -400.47466057586513 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 121: -400.47466057586576 -6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 122: -400.47466057586576 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 123: -400.47466057586570 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 124: -400.47466057586649 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 125: -400.47466057586655 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 126: -400.47466057586610 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 127: -400.47466057586644 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 128: -400.47466057586610 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 129: -400.47466057586462 1.47793e-12 1.13151e-01 DIIS @DF-RHF iter 130: -400.47466057586530 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 131: -400.47466057586558 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 132: -400.47466057586684 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 133: -400.47466057586553 1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 134: -400.47466057586638 -8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 135: -400.47466057586593 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 136: -400.47466057586593 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 137: -400.47466057586496 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 138: -400.47466057586593 -9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 139: -400.47466057586541 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 140: -400.47466057586598 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 141: -400.47466057586530 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 142: -400.47466057586792 -2.61480e-12 1.13151e-01 DIIS @DF-RHF iter 143: -400.47466057586485 3.06954e-12 1.13151e-01 DIIS @DF-RHF iter 144: -400.47466057586627 -1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 145: -400.47466057586621 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 146: -400.47466057586655 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 147: -400.47466057586553 1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 148: -400.47466057586695 -1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 149: -400.47466057586445 2.50111e-12 1.13151e-01 DIIS @DF-RHF iter 150: -400.47466057586524 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 151: -400.47466057586598 -7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 152: -400.47466057586547 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 153: -400.47466057586644 -9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 154: -400.47466057586684 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 155: -400.47466057586576 1.08002e-12 1.13151e-01 DIIS @DF-RHF iter 156: -400.47466057586524 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 157: -400.47466057586502 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 158: -400.47466057586411 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 159: -400.47466057586541 -1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 160: -400.47466057586666 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 161: -400.47466057586638 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 162: -400.47466057586473 1.64846e-12 1.13151e-01 DIIS @DF-RHF iter 163: -400.47466057586513 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 164: -400.47466057586371 1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 165: -400.47466057586576 -2.04636e-12 1.13151e-01 DIIS @DF-RHF iter 166: -400.47466057586524 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 167: -400.47466057586536 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 168: -400.47466057586655 -1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 169: -400.47466057586644 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 170: -400.47466057586581 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 171: -400.47466057586627 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 172: -400.47466057586547 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 173: -400.47466057586615 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 174: -400.47466057586547 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 175: -400.47466057586593 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 176: -400.47466057586581 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 177: -400.47466057586672 -9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 178: -400.47466057586541 1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 179: -400.47466057586462 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 180: -400.47466057586627 -1.64846e-12 1.13151e-01 DIIS @DF-RHF iter 181: -400.47466057586530 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 182: -400.47466057586541 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 183: -400.47466057586581 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 184: -400.47466057586411 1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 185: -400.47466057586553 -1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 186: -400.47466057586536 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 187: -400.47466057586615 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 188: -400.47466057586632 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 189: -400.47466057586587 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 190: -400.47466057586553 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 191: -400.47466057586581 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 192: -400.47466057586507 7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 193: -400.47466057586541 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 194: -400.47466057586570 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 195: -400.47466057586439 1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 196: -400.47466057586576 -1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 197: -400.47466057586547 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 198: -400.47466057586621 -7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 199: -400.47466057586570 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 200: -400.47466057586558 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 201: -400.47466057586439 1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 202: -400.47466057586598 -1.59162e-12 1.13151e-01 DIIS @DF-RHF iter 203: -400.47466057586570 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 204: -400.47466057586564 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 205: -400.47466057586576 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 206: -400.47466057586593 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 207: -400.47466057586587 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 208: -400.47466057586604 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 209: -400.47466057586547 5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 210: -400.47466057586621 -7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 211: -400.47466057586615 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 212: -400.47466057586519 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 213: -400.47466057586587 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 214: -400.47466057586576 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 215: -400.47466057586684 -1.08002e-12 1.13151e-01 DIIS @DF-RHF iter 216: -400.47466057586558 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 217: -400.47466057586581 -2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 218: -400.47466057586581 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 219: -400.47466057586644 -6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 220: -400.47466057586587 5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 221: -400.47466057586655 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 222: -400.47466057586507 1.47793e-12 1.13151e-01 DIIS @DF-RHF iter 223: -400.47466057586558 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 224: -400.47466057586604 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 225: -400.47466057586570 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 226: -400.47466057586598 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 227: -400.47466057586638 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 228: -400.47466057586524 1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 229: -400.47466057586564 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 230: -400.47466057586598 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 231: -400.47466057586593 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 232: -400.47466057586598 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 233: -400.47466057586456 1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 234: -400.47466057586615 -1.59162e-12 1.13151e-01 DIIS @DF-RHF iter 235: -400.47466057586610 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 236: -400.47466057586735 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 237: -400.47466057586547 1.87583e-12 1.13151e-01 DIIS @DF-RHF iter 238: -400.47466057586581 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 239: -400.47466057586632 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 240: -400.47466057586507 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 241: -400.47466057586541 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 242: -400.47466057586541 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 243: -400.47466057586644 -1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 244: -400.47466057586712 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 245: -400.47466057586553 1.59162e-12 1.13151e-01 DIIS @DF-RHF iter 246: -400.47466057586621 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 247: -400.47466057586450 1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 248: -400.47466057586558 -1.08002e-12 1.13151e-01 DIIS @DF-RHF iter 249: -400.47466057586496 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 250: -400.47466057586576 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 251: -400.47466057586701 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 252: -400.47466057586576 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 253: -400.47466057586712 -1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 254: -400.47466057586610 1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 255: -400.47466057586598 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 256: -400.47466057586513 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 257: -400.47466057586644 -1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 258: -400.47466057586507 1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 259: -400.47466057586627 -1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 260: -400.47466057586547 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 261: -400.47466057586496 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 262: -400.47466057586735 -2.38742e-12 1.13151e-01 DIIS @DF-RHF iter 263: -400.47466057586632 1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 264: -400.47466057586439 1.93268e-12 1.13151e-01 DIIS @DF-RHF iter 265: -400.47466057586450 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 266: -400.47466057586541 -9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 267: -400.47466057586587 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 268: -400.47466057586632 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 269: -400.47466057586610 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 270: -400.47466057586615 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 271: -400.47466057586649 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 272: -400.47466057586666 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 273: -400.47466057586604 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 274: -400.47466057586513 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 275: -400.47466057586632 -1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 276: -400.47466057586530 1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 277: -400.47466057586462 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 278: -400.47466057586564 -1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 279: -400.47466057586621 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 280: -400.47466057586661 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 281: -400.47466057586598 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 282: -400.47466057586468 1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 283: -400.47466057586689 -2.21689e-12 1.13151e-01 DIIS @DF-RHF iter 284: -400.47466057586541 1.47793e-12 1.13151e-01 DIIS @DF-RHF iter 285: -400.47466057586502 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 286: -400.47466057586564 -6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 287: -400.47466057586706 -1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 288: -400.47466057586615 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 289: -400.47466057586598 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 290: -400.47466057586507 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 291: -400.47466057586621 -1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 292: -400.47466057586507 1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 293: -400.47466057586541 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 294: -400.47466057586610 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 295: -400.47466057586541 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 296: -400.47466057586558 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 297: -400.47466057586553 5.68434e-14 1.11523e-01 DIIS @DF-RHF iter 298: -400.47466057586587 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 299: -400.47466057586598 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 300: -400.47466057586513 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 301: -400.47466057586541 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 302: -400.47466057586570 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 303: -400.47466057586576 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 304: -400.47466057586581 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 305: -400.47466057586564 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 306: -400.47466057586729 -1.64846e-12 1.13151e-01 DIIS @DF-RHF iter 307: -400.47466057586581 1.47793e-12 1.13151e-01 DIIS @DF-RHF iter 308: -400.47466057586536 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 309: -400.47466057586473 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 310: -400.47466057586604 -1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 311: -400.47466057586553 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 312: -400.47466057586558 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 313: -400.47466057586644 -8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 314: -400.47466057586547 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 315: -400.47466057586462 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 316: -400.47466057586655 -1.93268e-12 1.13151e-01 DIIS @DF-RHF iter 317: -400.47466057586490 1.64846e-12 1.13151e-01 DIIS @DF-RHF iter 318: -400.47466057586541 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 319: -400.47466057586553 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 320: -400.47466057586587 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 321: -400.47466057586598 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 322: -400.47466057586547 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 323: -400.47466057586530 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 324: -400.47466057586536 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 325: -400.47466057586553 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 326: -400.47466057586496 5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 327: -400.47466057586678 -1.81899e-12 1.13151e-01 DIIS @DF-RHF iter 328: -400.47466057586558 1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 329: -400.47466057586553 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 330: -400.47466057586490 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 331: -400.47466057586576 -8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 332: -400.47466057586587 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 333: -400.47466057586541 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 334: -400.47466057586598 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 335: -400.47466057586627 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 336: -400.47466057586627 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 337: -400.47466057586416 2.10321e-12 1.13151e-01 DIIS @DF-RHF iter 338: -400.47466057586587 -1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 339: -400.47466057586496 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 340: -400.47466057586524 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 341: -400.47466057586576 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 342: -400.47466057586450 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 343: -400.47466057586576 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 344: -400.47466057586587 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 345: -400.47466057586502 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 346: -400.47466057586706 -2.04636e-12 1.13151e-01 DIIS @DF-RHF iter 347: -400.47466057586496 2.10321e-12 1.13151e-01 DIIS @DF-RHF iter 348: -400.47466057586621 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 349: -400.47466057586593 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 350: -400.47466057586581 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 351: -400.47466057586621 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 352: -400.47466057586564 5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 353: -400.47466057586519 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 354: -400.47466057586496 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 355: -400.47466057586632 -1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 356: -400.47466057586490 1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 357: -400.47466057586399 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 358: -400.47466057586684 -2.84217e-12 1.13151e-01 DIIS @DF-RHF iter 359: -400.47466057586632 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 360: -400.47466057586723 -9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 361: -400.47466057586621 1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 362: -400.47466057586502 1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 363: -400.47466057586462 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 364: -400.47466057586541 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 365: -400.47466057586581 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 366: -400.47466057586541 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 367: -400.47466057586593 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 368: -400.47466057586627 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 369: -400.47466057586610 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 370: -400.47466057586439 1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 371: -400.47466057586490 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 372: -400.47466057586513 -2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 373: -400.47466057586593 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 374: -400.47466057586621 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 375: -400.47466057586558 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 376: -400.47466057586507 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 377: -400.47466057586439 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 378: -400.47466057586507 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 379: -400.47466057586689 -1.81899e-12 1.13151e-01 DIIS @DF-RHF iter 380: -400.47466057586576 1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 381: -400.47466057586593 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 382: -400.47466057586496 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 383: -400.47466057586479 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 384: -400.47466057586576 -9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 385: -400.47466057586519 5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 386: -400.47466057586570 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 387: -400.47466057586701 -1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 388: -400.47466057586530 1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 389: -400.47466057586450 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 390: -400.47466057586485 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 391: -400.47466057586416 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 392: -400.47466057586519 -1.02318e-12 1.13151e-01 DIIS @DF-RHF iter 393: -400.47466057586519 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 394: -400.47466057586354 1.64846e-12 1.13151e-01 DIIS @DF-RHF iter 395: -400.47466057586450 -9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 396: -400.47466057586570 -1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 397: -400.47466057586627 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 398: -400.47466057586581 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 399: -400.47466057586627 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 400: -400.47466057586547 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 401: -400.47466057586496 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 402: -400.47466057586485 1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 403: -400.47466057586655 -1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 404: -400.47466057586547 1.08002e-12 1.13151e-01 DIIS @DF-RHF iter 405: -400.47466057586530 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 406: -400.47466057586564 -3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 407: -400.47466057586490 7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 408: -400.47466057586496 -5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 409: -400.47466057586615 -1.19371e-12 1.13151e-01 DIIS @DF-RHF iter 410: -400.47466057586610 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 411: -400.47466057586604 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 412: -400.47466057586627 -2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 413: -400.47466057586496 1.30740e-12 1.13151e-01 DIIS @DF-RHF iter 414: -400.47466057586496 0.00000e+00 1.13151e-01 DIIS @DF-RHF iter 415: -400.47466057586450 4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 416: -400.47466057586541 -9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 417: -400.47466057586593 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 418: -400.47466057586411 1.81899e-12 1.13151e-01 DIIS @DF-RHF iter 419: -400.47466057586604 -1.93268e-12 1.13151e-01 DIIS @DF-RHF iter 420: -400.47466057586576 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 421: -400.47466057586541 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 422: -400.47466057586445 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 423: -400.47466057586513 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 424: -400.47466057586576 -6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 425: -400.47466057586490 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 426: -400.47466057586627 -1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 427: -400.47466057586587 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 428: -400.47466057586570 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 429: -400.47466057586632 -6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 430: -400.47466057586553 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 431: -400.47466057586598 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 432: -400.47466057586439 1.59162e-12 1.13151e-01 DIIS @DF-RHF iter 433: -400.47466057586456 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 434: -400.47466057586547 -9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 435: -400.47466057586468 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 436: -400.47466057586604 -1.36424e-12 1.13151e-01 DIIS @DF-RHF iter 437: -400.47466057586524 7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 438: -400.47466057586638 -1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 439: -400.47466057586587 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 440: -400.47466057586553 3.41061e-13 1.13151e-01 DIIS @DF-RHF iter 441: -400.47466057586632 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 442: -400.47466057586593 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 443: -400.47466057586587 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 444: -400.47466057586655 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 445: -400.47466057586558 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 446: -400.47466057586587 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 447: -400.47466057586524 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 448: -400.47466057586496 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 449: -400.47466057586655 -1.59162e-12 1.13151e-01 DIIS @DF-RHF iter 450: -400.47466057586706 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 451: -400.47466057586547 1.59162e-12 1.13151e-01 DIIS @DF-RHF iter 452: -400.47466057586473 7.38964e-13 1.13151e-01 DIIS @DF-RHF iter 453: -400.47466057586490 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 454: -400.47466057586553 -6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 455: -400.47466057586513 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 456: -400.47466057586627 -1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 457: -400.47466057586576 5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 458: -400.47466057586570 5.68434e-14 1.13151e-01 DIIS @DF-RHF iter 459: -400.47466057586428 1.42109e-12 1.13151e-01 DIIS @DF-RHF iter 460: -400.47466057586513 -8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 461: -400.47466057586450 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 462: -400.47466057586564 -1.13687e-12 1.13151e-01 DIIS @DF-RHF iter 463: -400.47466057586581 -1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 464: -400.47466057586564 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 465: -400.47466057586604 -3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 466: -400.47466057586615 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 467: -400.47466057586576 3.97904e-13 1.13151e-01 DIIS @DF-RHF iter 468: -400.47466057586621 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 469: -400.47466057586666 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 470: -400.47466057586490 1.76215e-12 1.13151e-01 DIIS @DF-RHF iter 471: -400.47466057586598 -1.08002e-12 1.13151e-01 DIIS @DF-RHF iter 472: -400.47466057586774 -1.76215e-12 1.13151e-01 DIIS @DF-RHF iter 473: -400.47466057586604 1.70530e-12 1.13151e-01 DIIS @DF-RHF iter 474: -400.47466057586576 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 475: -400.47466057586485 9.09495e-13 1.13151e-01 DIIS @DF-RHF iter 476: -400.47466057586536 -5.11591e-13 1.13151e-01 DIIS @DF-RHF iter 477: -400.47466057586507 2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 478: -400.47466057586564 -5.68434e-13 1.13151e-01 DIIS @DF-RHF iter 479: -400.47466057586479 8.52651e-13 1.13151e-01 DIIS @DF-RHF iter 480: -400.47466057586490 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 481: -400.47466057586615 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 482: -400.47466057586695 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 483: -400.47466057586570 1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 484: -400.47466057586615 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 485: -400.47466057586598 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 486: -400.47466057586576 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 487: -400.47466057586553 2.27374e-13 1.13151e-01 DIIS @DF-RHF iter 488: -400.47466057586678 -1.25056e-12 1.13151e-01 DIIS @DF-RHF iter 489: -400.47466057586581 9.66338e-13 1.13151e-01 DIIS @DF-RHF iter 490: -400.47466057586564 1.70530e-13 1.13151e-01 DIIS @DF-RHF iter 491: -400.47466057586610 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 492: -400.47466057586621 -1.13687e-13 1.13151e-01 DIIS @DF-RHF iter 493: -400.47466057586701 -7.95808e-13 1.13151e-01 DIIS @DF-RHF iter 494: -400.47466057586547 1.53477e-12 1.13151e-01 DIIS @DF-RHF iter 495: -400.47466057586593 -4.54747e-13 1.13151e-01 DIIS @DF-RHF iter 496: -400.47466057586524 6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 497: -400.47466057586553 -2.84217e-13 1.13151e-01 DIIS @DF-RHF iter 498: -400.47466057586621 -6.82121e-13 1.13151e-01 DIIS @DF-RHF iter 499: -400.47466057586558 6.25278e-13 1.13151e-01 DIIS @DF-RHF iter 500: -400.47466057586553 5.68434e-14 1.13151e-01 DIIS ==> Post-Iterations <== Failed to converge. Iterations did not converge. Traceback (most recent call last): File "/home/mirna.damergi1/yes/envs/p4env/bin/psi4", line 269, in exec(content) File "", line 104, in File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 440, in energy return driver_nbody.nbody_gufunc(energy, name, ptype='energy', **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 225, in nbody_gufunc component_results = compute_nbody_components(func, method_string, metadata) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 413, in compute_nbody_components ptype_dict[pair] = func(method_string, molecule=current_mol, **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 492, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 128, in select_mp2 return func(name, **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3082, in run_dfmp2 ref_wfn = scf_helper(name, **kwargs) # C1 certified File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1240, in scf_helper ref_wfn.compute_energy() RuntimeError: Fatal Error: Iterations did not converge. Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1532493090788/work/psi4/src/psi4/libpsi4util/process.cc on line: 112 The most recent 5 function calls were: Psi4 stopped on: Wednesday, 13 March 2019 01:26PM Psi4 wall time for execution: 0:50:02.62 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.